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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID9039232

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DTXSID3020047

$$$$

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DTXSID4039233

$$$$

     RDKit          2D

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[Al+3].[K+].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

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DTXSID9039234

$$$$

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NC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C(Br)C=C1Br

> <DTXSID>
DTXSID4039235

$$$$

     RDKit          2D

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Cl.CCN1C2=CC=CC=C2C2=C1C=CC(N)=C2

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DTXSID2020054

$$$$

     RDKit          2D

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DTXSID7020057

$$$$

     RDKit          2D

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DTXSID7020059

$$$$

     RDKit          2D

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DTXSID6020062

$$$$

     RDKit          2D

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NC1=C(O)C=C(C=C1)[N+]([O-])=O

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DTXSID1020063

$$$$

     RDKit          2D

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NC1=CC(=C(O)C=C1)[N+]([O-])=O

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DTXSID6020064

$$$$

     RDKit          2D

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O[Mg]O.NC1=NC(=O)C(O1)C1=CC=CC=C1

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DTXSID1020067

$$$$

     RDKit          2D

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NC1=CC=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1

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DTXSID6020068

$$$$

     RDKit          2D

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CC1=C(N)C=CC(=C1)N=NC1=C(C)C=CC=C1

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DTXSID1020069

$$$$

     RDKit          2D

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NC1=CC=C(C=C1)C1=CC=CC=C1

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DTXSID5020071

$$$$

     RDKit          2D

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NC1=NNC=N1

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DTXSID0020076

$$$$

     RDKit          2D

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NCCCCCCCCCCC(O)=O

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DTXSID5020077

$$$$

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[NH4+].[Cl-]

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CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl

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DTXSID3020097

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     RDKit          2D

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[O--].[O--].[O--].[As+3].[As+3]

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DTXSID0020103

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[Na+].[O-][As]=O

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DTXSID5020104

$$$$

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DTXSID0020105

$$$$

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[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO

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DTXSID5020106

$$$$

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COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O

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DTXSID0020107

$$$$

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CC(=O)OC1=C(C=CC=C1)C(O)=O

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DTXSID5020108

$$$$

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> <DTXSID>
DTXSID9020110

$$$$

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CCNC1=NC(NC(C)C)=NC(Cl)=N1

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DTXSID9020112

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> <DTXSID>
DTXSID4020113

$$$$

     RDKit          2D

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Cl.CN(C)C1=CC=C(C=C1)C(=N)C1=CC=C(C=C1)N(C)C

> <DTXSID>
DTXSID9020114

$$$$

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CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <DTXSID>
DTXSID4020115

$$$$

     RDKit          2D

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> <smiles>
N[C@@H](COC(=O)C=[N+]=[N-])C(O)=O

> <DTXSID>
DTXSID9020118

$$$$

     RDKit          2D

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CN1C=NC(=C1SC1=NC=NC2=C1NC=N2)[N+]([O-])=O

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DTXSID4020119

$$$$

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> <smiles>
CC(C)OC(=O)C1=C(C)NC(N)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC1CN(C1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID3020120

$$$$

     RDKit          2D

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> <smiles>
[Na+].[N-]=[N+]=[N-]

> <DTXSID>
DTXSID8020121

$$$$

     RDKit          2D

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> <smiles>
COP(=S)(OC)SCN1N=NC2=C(C=CC=C2)C1=O

> <DTXSID>
DTXSID3020122

$$$$

     RDKit          2D

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> <smiles>
C1=CC=C(C=C1)N=NC1=CC=CC=C1

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DTXSID8020123

$$$$

     RDKit          2D

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> <smiles>
[Na+].CCC1(CC)C(=O)NC([O-])=NC1=O

> <DTXSID>
DTXSID3020128

$$$$

     RDKit          2D

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> <smiles>
O=C1CC(=O)NC(=O)N1

> <DTXSID>
DTXSID8020129

$$$$

     RDKit          2D

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> <smiles>
[Ba++].CC([O-])=O.CC([O-])=O

> <DTXSID>
DTXSID7020130

$$$$

     RDKit          2D

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> <smiles>
O.O.[Cl-].[Cl-].[Ba++]

> <DTXSID>
DTXSID2020131

$$$$

     RDKit          2D

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OC(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(O)C(=C1)C(O)=O

> <DTXSID>
DTXSID2020133

$$$$

     RDKit          2D

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$$$$

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$$$$

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DTXSID9020164

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CC1CC(C)(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C

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DTXSID4020165

$$$$

     RDKit          2D

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DTXSID4020167

$$$$

     RDKit          2D

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DTXSID9020168

$$$$

     RDKit          2D

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ClCOCCl

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DTXSID8020173

$$$$

     RDKit          2D

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> <smiles>
[Mg++].[O-]P(=O)(OCC(Br)CBr)OCC(Br)CBr.[O-]P(=O)(OCC(Br)CBr)OCC(Br)CBr

> <DTXSID>
DTXSID3020174

$$$$

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> <smiles>
CC(O)CNCC(C)O

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DTXSID8020179

$$$$

     RDKit          2D

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> <smiles>
CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C

> <DTXSID>
DTXSID7020180

$$$$

     RDKit          2D

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DTXSID2020181

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

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DTXSID7020182

$$$$

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   -3.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -4.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 31 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  2  0
 19 38  1  0
 38 39  1  0
 38 40  2  0
 38 41  2  0
 13 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 45 48  1  0
 48 49  1  0
 48 50  2  0
 48 51  2  0
 42 52  1  0
 52 53  1  0
 52 54  2  0
 52 55  2  0
 47  9  1  0
 44 10  1  0
 25 16  2  0
 33 28  1  0
 22 17  1  0
M  CHG  8   1   1   2   1   3   1   4   1  35  -1  39  -1  49  -1  53  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].CC(=O)NC1=C2C(O)=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C3=CC=C(C=C3)S([O-])(=O)=O)S([O-])(=O)=O)C(=CC2=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID2020183

$$$$

     RDKit          2D

 54 57  0  0  0  0  0  0  0  0999 V2000
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    0.0000    7.1962    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   12.7500  -16.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7500    3.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 33 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 32 47  1  0
 47 48  1  0
 47 49  2  0
 47 50  2  0
 28 51  1  0
 51 52  1  0
 51 53  2  0
 51 54  2  0
 10  4  1  0
 18 13  1  0
 24 19  1  0
 45 27  1  0
 44 30  1  0
 41 36  1  0
M  CHG  4   1   1   2   1  48  -1  52  -1
M  END
> <smiles>
[Na+].[Na+].NC1=CC(N)=C(C=C1)\N=N\C1=CC=C(C=C1)C1=CC=C(C=C1)\N=N\C1=C(C=C2C=C(C(\N=N\C3=CC=CC=C3)=C(O)C2=C1N)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID7020184

$$$$

     RDKit          2D

 60 61  0  0  0  0  0  0  0  0999 V2000
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    8.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    9.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   10.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
 10 11  2  0
 11 12  1  0
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 14 15  2  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 19 22  1  0
 22 23  2  0
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 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 35 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  2  0
 31 46  1  0
 46 47  1  0
 46 48  2  0
 46 49  2  0
 13 50  1  0
 50 51  1  0
 50 52  2  0
 12 53  1  0
 53 54  1  0
 53 55  2  0
 53 56  2  0
  8 57  1  0
 57 58  1  0
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 57 60  2  0
 52  6  1  0
 52 10  1  0
 21 16  1  0
 27 22  1  0
 40 30  1  0
 39 33  1  0
M  CHG  8   1   1   2   1   3   1   4   1  43  -1  47  -1  54  -1  58  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].NC1=CC(=CC2=CC(=C(\N=N\C3=CC=C(C=C3)C3=CC=C(C=C3)\N=N/C3=C(C=C4C=C(C=C(N)C4=C3O)S([O-])(=O)=O)S([O-])(=O)=O)C(O)=C12)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID2020185

$$$$

     RDKit          2D

 64 65  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8   1   1   2   1   3   1   4   1  36  -1  40  -1  58  -1  62  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].COC1=C(C=CC(=C1)C1=CC(OC)=C(C=C1)\N=N/C1=C(C=C2C=C(C=C(N)C2=C1O)S([O-])(=O)=O)S([O-])(=O)=O)\N=N/C1=C(C=C2C=C(C=C(N)C2=C1O)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID7020186

$$$$

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M  CHG  8   1   1   2   1   3   1   4   1  50  -1  54  -1  58  -1  62  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].NC1=CC(=CC2=CC(=C3\N=N/C4=CC=C(C=C4O[Cu]OC3=C12)C1=CC2=C(C=C1)\N=N/C1=C(C=C3C=C(C=C(N)C3=C1O[Cu]O2)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID2020187

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=CC=C(N)C2=C1C(=O)C1=C(N)C=CC(N)=C1C2=O

> <DTXSID>
DTXSID7020188

$$$$

     RDKit          2D

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M  END
> <smiles>
CNC1=C(C=C(C=C1)N(CCO)CCO)[N+]([O-])=O

> <DTXSID>
DTXSID6020191

$$$$

     RDKit          2D

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DTXSID6020193

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DTXSID1020194

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[K+].[O-][Br](=O)=O

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DTXSID6020195

$$$$

     RDKit          2D

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CS(O)(=O)=O.CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C

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DTXSID6020197

$$$$

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ClC(Cl)Br

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DTXSID1020198

$$$$

     RDKit          2D

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CCBr

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DTXSID6020199

$$$$

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$$$$

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[Na+].[Na+].[Cu++].OC1=CC=C(\N=N\C2=C([O-])C=CC(=C2)S([O-])(=O)=O)C([O-])=C1N=NC1=CC=C(C=C1)C1=CC=C(C=C1)N=NC1=CC(C([O-])=O)=C(O)C=C1

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DTXSID3020201

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$$$$

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$$$$

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$$$$

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  2  3  1  0
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M  END
> <smiles>
CC(C)(C)C1=CC(O)=CC=C1O

> <DTXSID>
DTXSID6020220

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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  2  5  1  0
  5  6  2  0
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M  END
> <smiles>
CC(C)(C)C1=CC=C(O)C=C1

> <DTXSID>
DTXSID1020221

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
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M  END
> <smiles>
CCCCNC(N)=O

> <DTXSID>
DTXSID6020222

$$$$

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END
> <smiles>
CC1CC(=O)O1

> <DTXSID>
DTXSID1020223

$$$$

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  3  4  1  0
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M  END
> <smiles>
O=C1CCCO1

> <DTXSID>
DTXSID6020224

$$$$

     RDKit          2D

  9  6  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
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  6  7  1  0
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M  CHG  3   1   2   4  -1   8  -1
M  END
> <smiles>
[Cd++].CC([O-])=O.CC([O-])=O

> <DTXSID>
DTXSID1020225

$$$$

     RDKit          2D

  3  0  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.0000    0.0000 Cd  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  3   1  -1   2  -1   3   2
M  END
> <smiles>
[Cl-].[Cl-].[Cd++]

> <DTXSID>
DTXSID6020226

$$$$

     RDKit          2D

  6  4  0  0  0  0  0  0  0  0999 V2000
    3.5981    0.0000    0.0000 Cd  0  0  0  0  0 15  0  0  0  0  0  0
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    0.5490    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  2  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <smiles>
[Cd++].[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID1020229

$$$$

     RDKit          2D

 26 12  0  0  0  0  0  0  0  0999 V2000
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    9.5981    0.0000    0.0000 Cd  0  0  0  0  0 15  0  0  0  0  0  0
   10.5981    0.0000    0.0000 Cd  0  0  0  0  0 15  0  0  0  0  0  0
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M  CHG  8   9   2  10   2  11   2  12  -1  14  -1  17  -1  19  -1  22  -1
M  CHG  1  24  -1
M  END
> <smiles>
O.O.O.O.O.O.O.O.[Cd++].[Cd++].[Cd++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID0020230

$$$$

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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 13 14  1  0
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 13  5  1  0
M  END
> <smiles>
CN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <DTXSID>
DTXSID0020232

$$$$

     RDKit          2D

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  4  3  1  6
  4  5  1  0
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  8  9  1  0
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  1 21  1  0
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 27 29  1  0
  9  1  1  0
 19 13  1  0
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M  END
> <smiles>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)\C=C\[C@H](C)C(C)C

> <DTXSID>
DTXSID5020233

$$$$

     RDKit          2D

  9  6  0  0  0  0  0  0  0  0999 V2000
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M  CHG  3   1   2   4  -1   8  -1
M  END
> <smiles>
[Ca++].CC([O-])=O.CC([O-])=O

> <DTXSID>
DTXSID0020234

$$$$

     RDKit          2D

  3  0  0  0  0  0  0  0  0  0999 V2000
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M  CHG  3   1  -1   2  -1   3   2
M  END
> <smiles>
[Cl-].[Cl-].[Ca++]

> <DTXSID>
DTXSID5020235

$$$$

     RDKit          2D

 13 10  0  0  0  0  0  0  0  0999 V2000
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DTXSID0020236

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> <smiles>
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DTXSID5020237

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> <smiles>
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DTXSID0020238

$$$$

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DTXSID5020239

$$$$

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O=C1CCCCCN1

> <DTXSID>
DTXSID4020240

$$$$

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DTXSID9020241

$$$$

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ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O

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DTXSID4020242

$$$$

     RDKit          2D

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> <smiles>
Cl.NNC(N)=O

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DTXSID4020244

$$$$

     RDKit          2D

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NC(=O)NC1=CC=C(C=C1)[As](O)(O)=O

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DTXSID4020246

$$$$

     RDKit          2D

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CNC(=O)OC1=C2C=CC=CC2=CC=C1

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DTXSID9020247

$$$$

     RDKit          2D

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N1C2=CC=CC=C2C2=C1C=CC=C2

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DTXSID4020248

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2

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DTXSID9020249

$$$$

     RDKit          2D

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ClC(Cl)(Cl)Cl

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DTXSID8020250

$$$$

     RDKit          2D

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CCC(Br)(CC)C(=O)NC(N)=O

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DTXSID8020252

$$$$

     RDKit          2D

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C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

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DTXSID3020253

$$$$

     RDKit          2D

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> <smiles>
CC(=C)[C@H]1CC=C(C)C(=O)C1

> <DTXSID>
DTXSID8020256

$$$$

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC1=C(O)C=CC=C1

> <DTXSID>
DTXSID3020257

$$$$

     RDKit          2D

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M  END
> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <DTXSID>
DTXSID2020260

$$$$

     RDKit          2D

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M  END
> <smiles>
OC(O)C(Cl)(Cl)Cl

> <DTXSID>
DTXSID7020261

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=C(Cl)C(=CC(Cl)=C1)C(O)=O

> <DTXSID>
DTXSID2020262

$$$$

     RDKit          2D

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M  END
> <smiles>
OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl

> <DTXSID>
DTXSID7020263

$$$$

     RDKit          2D

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M  END
> <smiles>
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID7020265

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O

> <DTXSID>
DTXSID2020266

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <DTXSID>
DTXSID7020267

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl

> <DTXSID>
DTXSID2020268

$$$$

     RDKit          2D

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> <smiles>
ClCl

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$$$$

     RDKit          2D

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> <smiles>
OC1OC(=O)C(Cl)=C1C(Cl)Cl

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DTXSID6020276

$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC(=C(Cl)C=C1)[N+]([O-])=O

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DTXSID6020278

$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=C(Cl)C=CC=C1

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DTXSID0020280

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC=C(Cl)C=C1

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DTXSID5020281

$$$$

     RDKit          2D

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> <smiles>
NC1=C(N)C=C(Cl)C=C1

> <DTXSID>
DTXSID5020283

$$$$

     RDKit          2D

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> <smiles>
CC1=C(Cl)C=C(N)C=C1

> <DTXSID>
DTXSID0020286

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(Cl)C=C1N

> <DTXSID>
DTXSID5020287

$$$$

     RDKit          2D

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> <smiles>
Cl.CC1=C(N)C=CC(Cl)=C1

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DTXSID0020288

$$$$

     RDKit          2D

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> <smiles>
CC1=C(C)C(NC2=NC(SCC(O)=O)=NC(Cl)=C2)=CC=C1

> <DTXSID>
DTXSID4020290

$$$$

     RDKit          2D

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> <smiles>
CC1=C(C)C(NC2=CC(Cl)=NC(SCC(=O)NCCO)=N2)=CC=C1

> <DTXSID>
DTXSID9020291

$$$$

     RDKit          2D

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> <smiles>
ClCC=O

> <DTXSID>
DTXSID4020292

$$$$

     RDKit          2D

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M  END
> <smiles>
ClCC(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID9020293

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)NC1=CC=C(C=C1)C(=O)CCl

> <DTXSID>
DTXSID4020294

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID9020295

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.NC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID4020296

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC=CC=C1C=C(C#N)C#N

> <DTXSID>
DTXSID9020297

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC=CC=C1

> <DTXSID>
DTXSID4020298

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID9020299

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC(Br)Br

> <DTXSID>
DTXSID1020300

$$$$

     RDKit          2D

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M  END
> <smiles>
FC(F)Cl

> <DTXSID>
DTXSID6020301

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cl-].C[N+](C)(C)CCCl

> <DTXSID>
DTXSID6020303

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC(Cl)Cl

> <DTXSID>
DTXSID1020306

$$$$

     RDKit          2D

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> <smiles>
COCCl

> <DTXSID>
DTXSID6020307

$$$$

     RDKit          2D

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> <smiles>
Cl.ClCC1=NC=CC=C1

> <DTXSID>
DTXSID1020308

$$$$

     RDKit          2D

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Cl.ClCC1=CC=CN=C1

> <DTXSID>
DTXSID6020309

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC=C(OS(=O)(=O)C2=CC=C(Cl)C=C2)C=C1

> <DTXSID>
DTXSID5020310

$$$$

     RDKit          2D

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M  END
> <smiles>
CN(C)C(=O)NC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID0020311

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC=C(SC2=CC(Cl)=C(Cl)C=C2Cl)C=C1

> <DTXSID>
DTXSID5020314

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[O-][N+](=O)C(Cl)(Cl)Cl

> <DTXSID>
DTXSID0020315

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC(=C)C=C

> <DTXSID>
DTXSID5020316

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
C\C=C\Cl

> <DTXSID>
DTXSID5020318

$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC1=C(Cl)C(C#N)=C(Cl)C(C#N)=C1Cl

> <DTXSID>
DTXSID0020319

$$$$

     RDKit          2D

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M  END
> <smiles>
OC[C@H]1O[C@H](O)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O

> <DTXSID>
DTXSID9020320

$$$$

     RDKit          2D

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M  END
> <smiles>
OC(=O)\C=C/C([O-])=O.C[NH+](C)CCC(C1=CC=C(Cl)C=C1)C1=NC=CC=C1

> <DTXSID>
DTXSID4020321

$$$$

     RDKit          2D

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> <smiles>
CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID9020322

$$$$

     RDKit          2D

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    5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0490    3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 21 24  2  0
  8 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
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 38 39  2  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  2  0
 28  5  1  0
 40 31  2  0
 20 11  2  0
 37 32  1  0
 17 12  1  0
M  CHG  4   1   1   2   1  22  -1  42  -1
M  END
> <smiles>
[Na+].[Na+].OCC1=C(O)C(\N=N\C2=C3C=CC=CC3=C(C=C2)S([O-])(=O)=O)=C(O)C(=C1)\N=N\C1=C2C=CC=CC2=C(C=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID9020324

$$$$

     RDKit          2D

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  3  5  1  0
  3  6  1  0
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M  CHG  2   1  -1   3   1
M  END
> <smiles>
[Cl-].C[N+](C)(C)CCO

> <DTXSID>
DTXSID4020325

$$$$

     RDKit          2D

 13  9  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
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  6  7  1  0
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 11 13  2  0
M  CHG  4   1   3   4  -1   8  -1  12  -1
M  END
> <smiles>
[Cr+3].CC([O-])=O.CC([O-])=O.CC([O-])=O

> <DTXSID>
DTXSID4020327

$$$$

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 17 18  2  0
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 16 10  1  0
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M  END
> <smiles>
OC1=CC=CC2=C1C(=O)C1=C(O)C=CC=C1C2=O

> <DTXSID>
DTXSID9020328

$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0
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 13 14  2  0
  3 15  2  0
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 14  9  1  0
M  END
> <smiles>
CN\C(NCCSCC1=C(C)NC=N1)=N/C#N

> <DTXSID>
DTXSID4020329

$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
NC1=C(C=CC=C1)C(=O)OCC=CC1=CC=CC=C1

> <DTXSID>
DTXSID3020330

$$$$

     RDKit          2D

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M  END
> <smiles>
OC(=O)CC(O)(CC(O)=O)C(O)=O

> <DTXSID>
DTXSID3020332

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID3020336

$$$$

     RDKit          2D

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CCCC1=C(OCCCCC2=NN=NN2)C=CC(C(C)=O)=C1O

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> <smiles>
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O

> <DTXSID>
DTXSID5020366

$$$$

     RDKit          2D

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> <smiles>
Cl.N[C@@H](CS)C(O)=O

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DTXSID0020367

$$$$

     RDKit          2D

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> <smiles>
CN(C)N=NC1=C(NC=N1)C(N)=O

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DTXSID0020369

$$$$

     RDKit          2D

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> <smiles>
CN(C)NC(=O)CCC(O)=O

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DTXSID9020370

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1

> <DTXSID>
DTXSID4020371

$$$$

     RDKit          2D

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> <smiles>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1

> <DTXSID>
DTXSID9020372

$$$$

     RDKit          2D

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> <smiles>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID4020373

$$$$

     RDKit          2D

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ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID9020374

$$$$

     RDKit          2D

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DTXSID7020398

$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O

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$$$$

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$$$$

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OC(=O)C(\Cl)=C(\Cl)C=O

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DTXSID7020423

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=C)C(=O)NC1=CC=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID2020424

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O

> <DTXSID>
DTXSID7020425

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O

> <DTXSID>
DTXSID2020426

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=CC(Cl)=C(N)C(Cl)=C1

> <DTXSID>
DTXSID7020427

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC(=O)C(Cl)Cl

> <DTXSID>
DTXSID2020428

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC#CCl

> <DTXSID>
DTXSID7020429

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID1020431

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(N)C=C1

> <DTXSID>
DTXSID6020432

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.Cl.NC1=CC=C(C=C1Cl)C1=CC(Cl)=C(N)C=C1

> <DTXSID>
DTXSID1020433

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC\C=C\CCl

> <DTXSID>
DTXSID6020434

$$$$

     RDKit          2D

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M  END
> <smiles>
FC(F)(Cl)Cl

> <DTXSID>
DTXSID6020436

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(Cl)Cl

> <DTXSID>
DTXSID1020437

$$$$

     RDKit          2D

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M  END
> <smiles>
ClCCCl

> <DTXSID>
DTXSID6020438

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O

> <DTXSID>
DTXSID0020440

$$$$

     RDKit          2D

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CNC(=O)CSP(=S)(OC)OC

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     RDKit          2D

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CC1CC(OC(C)=O)OC(C)O1

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Cl.Cl.COC1=CC(=CC=C1N)C1=CC=C(N)C(OC)=C1

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DTXSID1020485

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     RDKit          2D

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COP(=S)(OC)SCCNC(C)=O

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DTXSID0020490

$$$$

     RDKit          2D

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CN(C)C1=CC=C(C=C1)N=NC1=CC=CC=C1

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DTXSID5020491

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COP(=O)OC

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DTXSID5020493

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     RDKit          2D

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COP(C)(=O)OC

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DTXSID0020494

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     RDKit          2D

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COP(=O)(OC)N1CCOCC1

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DTXSID5020495

$$$$

     RDKit          2D

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COC(=O)C1=CC=C(C=C1)C(=O)OC

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CN(C)C(C)=O

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DTXSID5020499

$$$$

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CN(C)CCO

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DTXSID2020505

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CN(C)C1=CC=CC=C1

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DTXSID2020507

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C[As](C)(O)=O

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DTXSID7020508

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Cl.Cl.CC1=C(N)C=CC(=C1)C1=CC(C)=C(N)C=C1

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DTXSID6020511

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CN(C)C(Cl)=O

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DTXSID1020512

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     RDKit          2D

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CN(C)C=O

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DTXSID6020515

$$$$

     RDKit          2D

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CN(C)N

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DTXSID1020516

$$$$

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Cl.Cl.CNNC

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DTXSID6020517

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> <smiles>
CN(C)[N+]([O-])=O

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DTXSID6020519

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID7021732

$$$$

     RDKit          2D

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OC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

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DTXSID0020523

$$$$

     RDKit          2D

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> <smiles>
O=NN1CN2CN(C1)CN(C2)N=O

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DTXSID5020526

$$$$

     RDKit          2D

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> <smiles>
O=NN1CCN(CC1)N=O

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DTXSID0020527

$$$$

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
C1COCCO1

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DTXSID4020533

$$$$

     RDKit          2D

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CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC

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DTXSID9020534

$$$$

     RDKit          2D

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S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1

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DTXSID4020535

$$$$

     RDKit          2D

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CCCCCN(CCCCC)N=O

> <DTXSID>
DTXSID9020536

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID3020540

$$$$

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DTXSID8020541

$$$$

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DTXSID3020548

$$$$

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$$$$

     RDKit          2D

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ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl

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DTXSID1020560

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FC(F)OC(F)(F)C(F)Cl

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DTXSID1020562

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COC1=CC=C(CC=C)C=C1

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     RDKit          2D

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[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

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$$$$

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$$$$

     RDKit          2D

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CCOC1=CC=C(NC(N)=O)C=C1

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$$$$

     RDKit          2D

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$$$$

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$$$$

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DTXSID4020583

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DTXSID8020591

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$$$$

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DTXSID3020596

$$$$

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C1CN1

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DTXSID8020599

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S=C1NCCN1

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DTXSID5020601

$$$$

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$$$$

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DTXSID5020605

$$$$

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CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

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$$$$

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DTXSID3020627

$$$$

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CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F

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DTXSID8020628

$$$$

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[F-].[Na+]

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$$$$

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$$$$

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DTXSID7020635

$$$$

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[O-][N+](=O)C1=CC=C(O1)C1=CSC(NNC=O)=N1

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DTXSID6020640

$$$$

     RDKit          2D

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> <smiles>
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> <DTXSID>
DTXSID1020643

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> <smiles>
CCCC[C@H](C)[C@@H](OC(=O)C[C@H](CC(O)=O)C(O)=O)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(O)=O)C(O)=O

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O1C=CC=C1

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DTXSID6020646

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DTXSID1020647

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DTXSID6020648

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CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1

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DTXSID1020649

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OC(=O)C1=CC(O)=C(O)C(O)=C1

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DTXSID0020650

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OCC(O)CCl

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$$$$

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DTXSID9020665

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     RDKit          2D

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OCC1CO1

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   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0000  -12.9904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0000  -11.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
  4 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  2  3
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 32 35  2  3
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 41 45  1  0
 45 46  1  0
 45 47  2  0
 45 48  2  0
 11  6  1  0
 21 16  1  0
 28 23  1  0
 34 29  1  0
 44 39  1  0
M  CHG  4   1   1  13  -1  35   1  46  -1
M  END
> <smiles>
[Na+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID3020671

$$$$

     RDKit          2D

 53 55  0  0  0  0  0  0  0  0999 V2000
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   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
  5 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
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 27 28  1  0
 28 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
 23 34  2  3
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 37 40  2  3
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 46 50  1  0
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 50 52  2  0
 50 53  2  0
 12  7  1  0
 22 17  1  0
 29 24  1  0
 39 34  1  0
 49 44  1  0
M  CHG  6   1   1   2   1  14  -1  31  -1  40   1  51  -1
M  END
> <smiles>
[Na+].[Na+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID8020672

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   -0.0444   -5.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8527   -3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -2.9231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.2418   -1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
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 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 11  3  1  0
 22 14  1  0
 15 10  1  0
M  END
> <smiles>
COC1=CC(OC)=C(Cl)C2=C1C(=O)[C@]1(O2)[C@H](C)CC(=O)C=C1OC

> <DTXSID>
DTXSID8020674

$$$$

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
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   -3.2259   -4.1907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0323   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <smiles>
ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <DTXSID>
DTXSID3020679

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0
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M  END
> <smiles>
ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <DTXSID>
DTXSID2020682

$$$$

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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M  END
> <smiles>
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl

> <DTXSID>
DTXSID7020683

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  1
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M  END
> <smiles>
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl

> <DTXSID>
DTXSID2020684

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl

> <DTXSID>
DTXSID7020685

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  1
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  9 10  1  6
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 11 12  1  1
 11  2  1  0
M  END
> <smiles>
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl

> <DTXSID>
DTXSID2020686

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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 11  2  1  0
M  END
> <smiles>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

> <DTXSID>
DTXSID7020687

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl

> <DTXSID>
DTXSID2020688

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC(Cl)(Cl)C(Cl)(Cl)Cl

> <DTXSID>
DTXSID7020689

$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC1=C(CC2=C(Cl)C(Cl)=CC(Cl)=C2O)C(Cl)=C(Cl)C=C1Cl

> <DTXSID>
DTXSID6020690

$$$$

     RDKit          2D

 10 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
C1N2CN3CN1CN(C2)C3

> <DTXSID>
DTXSID6020692

$$$$

     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CN(C)P(=O)(N(C)C)N(C)C

> <DTXSID>
DTXSID6020694

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCCCC(N)=O

> <DTXSID>
DTXSID6020696

$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCCCCC1=C(O)C=C(O)C=C1

> <DTXSID>
DTXSID1020699

$$$$

     RDKit          2D

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M  END
> <smiles>
NN

> <DTXSID>
DTXSID3020702

$$$$

     RDKit          2D

  7  5  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
NN.OS(O)(=O)=O

> <DTXSID>
DTXSID8020703

$$$$

     RDKit          2D

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$$$$

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$$$$

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IC(I)I

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     RDKit          2D

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C\C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23

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DTXSID4020747

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     RDKit          2D

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DTXSID4020749

$$$$

     RDKit          2D

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CC(C)CON=O

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DTXSID3020750

$$$$

     RDKit          2D

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FC(F)OC(Cl)C(F)(F)F

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DTXSID3020752

$$$$

     RDKit          2D

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NNC(=O)C1=CC=NC=C1

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DTXSID8020755

$$$$

     RDKit          2D

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OC(=O)C1=CC=NC=C1

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DTXSID8020757

$$$$

     RDKit          2D

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CC1=CC(=O)CC(C)(C)C1

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DTXSID8020759

$$$$

     RDKit          2D

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ClCCNP1(=O)OCCCN1CCCl

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DTXSID7020760

$$$$

     RDKit          2D

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CC(=C)C=C

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$$$$

     RDKit          2D

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CC(C)O

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$$$$

     RDKit          2D

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$$$$

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> <smiles>
[Mn++].[S-]C(=S)NCCNC([S-])=S

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DTXSID9020794

$$$$

     RDKit          2D

  7  4  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
O.[Mn++].[O-]S([O-])(=O)=O

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DTXSID4020795

$$$$

     RDKit          2D

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 14  7  1  0
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M  END
> <smiles>
Cl.Cl.COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID9020796

$$$$

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
NC1=NC(N)=NC(N)=N1

> <DTXSID>
DTXSID6020802

$$$$

     RDKit          2D

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> <smiles>
N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O

> <DTXSID>
DTXSID6020804

$$$$

     RDKit          2D

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> <smiles>
CC(C)C1CCC(C)CC1O

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DTXSID8029650

$$$$

     RDKit          2D

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M  END
> <smiles>
SC1=NC2=C(S1)C=CC=C2

> <DTXSID>
DTXSID1020807

$$$$

     RDKit          2D

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M  END
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[Zn++].[S-]C1=NC2=C(S1)C=CC=C2.[S-]C1=NC2=C(S1)C=CC=C2

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DTXSID6020808

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[O-]S(=O)(=O)CCS

> <DTXSID>
DTXSID1020809

$$$$

     RDKit          2D

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S=C1NC=NC2=C1N=CN2

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[Cl-].[Cl-].[Hg++]

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$$$$

     RDKit          2D

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[Cl-].[Hg+]

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C[Hg]Cl

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$$$$

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COC1=CC2=C(C=C1)[C@H]1CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#C)[C@@H]1CC2

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DTXSID0020814

$$$$

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CC1CN1P(=O)(N1CC1C)N1CC1C

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DTXSID5020815

$$$$

     RDKit          2D

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Cl.CN(C)CCN(CC1=CC=CS1)C1=NC=CC=C1

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DTXSID0020818

$$$$

     RDKit          2D

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COC1=NN(CSP(=S)(OC)OC)C(=O)S1

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DTXSID5020819

$$$$

     RDKit          2D

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CN1C=CNC1=S

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DTXSID4020820

$$$$

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> <smiles>
CSCCC(N)C(O)=O

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DTXSID9020821

$$$$

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CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

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DTXSID4020822

$$$$

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$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(O)C=C1

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DTXSID4020828

$$$$

     RDKit          2D

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DTXSID8020830

$$$$

     RDKit          2D

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COC(C)(C)C

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DTXSID3020833

$$$$

     RDKit          2D

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COC(N)=O

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DTXSID8020834

$$$$

     RDKit          2D

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CN(C)C1=CC=C(C=C1)N=NC1=CC(C)=CC=C1

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DTXSID8020838

$$$$

     RDKit          2D

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> <smiles>
CN(N=O)C1=CC=C(C=C1)N=O

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DTXSID3020839

$$$$

     RDKit          2D

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> <smiles>
COS(C)(=O)=O

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DTXSID7020845

$$$$

     RDKit          2D

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CN(N=O)C(=N)N[N+]([O-])=O

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DTXSID2020846

$$$$

     RDKit          2D

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CC1=CC=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1[N+]([O-])=O

> <DTXSID>
DTXSID7020847

$$$$

     RDKit          2D

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C[C@@H]1CCCCN1N=O

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DTXSID6020852

$$$$

     RDKit          2D

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C[C@H]1CCCCN1N=O

> <DTXSID>
DTXSID1020853

$$$$

     RDKit          2D

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$$$$

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$$$$

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CNN

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CC1=CC2=CC=CC=C2C=C1

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OCNC(=O)C=C

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Cl.COC(=O)C(C1CCCCN1)C1=CC=CC=C1

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$$$$

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CC1=CC2=CC=CN=C2C=C1

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DTXSID3020887

$$$$

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CC1=CC(=O)NC(=S)N1

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DTXSID2020890

$$$$

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CN1CCN(CC1)C1=NC2=CC=CC=C2SC2=C1C=C(C)C=C2

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DTXSID7020891

$$$$

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CC1=NC=C(N1CCO)[N+]([O-])=O

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     RDKit          2D

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CNC(=O)OC1=CC(C)=C(N(C)C)C(C)=C1

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DTXSID7020893

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CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C

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DTXSID2020894

$$$$

     RDKit          2D

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ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl

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DTXSID7020895

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CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC

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DTXSID7020897

$$$$

     RDKit          2D

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$$$$

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M  END
> <smiles>
O=[Mo](=O)=O

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DTXSID7020899

$$$$

     RDKit          2D

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M  END
> <smiles>
OC(=O)CCl

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DTXSID4020901

$$$$

     RDKit          2D

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> <smiles>
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23

> <DTXSID>
DTXSID9020902

$$$$

     RDKit          2D

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M  END
> <smiles>
C[As](O)(O)=O

> <DTXSID>
DTXSID4020903

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].NC(CCC([O-])=O)C(O)=O

> <DTXSID>
DTXSID4020905

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].N[C@@H](CCC(O)=O)C([O-])=O

> <DTXSID>
DTXSID9020906

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].OC(=O)CCC([O-])=O

> <DTXSID>
DTXSID4020907

$$$$

     RDKit          2D

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> <smiles>
CS(=O)(=O)OCCCCOS(C)(=O)=O

> <DTXSID>
DTXSID3020910

$$$$

     RDKit          2D

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> <smiles>
CC(C)(OC1=CC=C(C=C1)C1CCCC2=C1C=CC=C2)C(O)=O

> <DTXSID>
DTXSID8020911

$$$$

     RDKit          2D

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> <smiles>
CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2

> <DTXSID>
DTXSID3020912

$$$$

     RDKit          2D

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> <smiles>
C1=CC2=CC=CC=C2C=C1

> <DTXSID>
DTXSID8020913

$$$$

     RDKit          2D

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NC(=O)CC1=C2C=CC=CC2=CC=C1

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DTXSID3020914

$$$$

     RDKit          2D

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OC(=O)CC1=C2C=CC=CC2=CC=C1

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DTXSID8020915

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=CC2=C(N)C=CC=C12

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DTXSID3020916

$$$$

     RDKit          2D

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NC(=S)NC1=C2C=CC=CC2=CC=C1

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DTXSID8020919

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=CC2=C1C=CC=C2

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DTXSID7020920

$$$$

     RDKit          2D

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> <smiles>
NC1=CC2=C(C=CC=C2)C=C1

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DTXSID2020921

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C2C=CC=CC2=C1S(O)(=O)=O

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DTXSID7020922

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=CC(C)=C1NC(=O)CN1CCCC1=O

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DTXSID2020923

$$$$

     RDKit          2D

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> <smiles>
[Ni]

> <DTXSID>
DTXSID2020925

$$$$

     RDKit          2D

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> <smiles>
[Ni++].CC([O-])=O.CC([O-])=O

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DTXSID7020926

$$$$

     RDKit          2D

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CCCCN(CCCC)C(=S)S[Ni]SC(=S)N(CCCC)CCCC

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DTXSID2020927

$$$$

     RDKit          2D

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DTXSID7020928

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
[Na+].[O-][N+]([O-])=O

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$$$$

     RDKit          2D

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[N]=O

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$$$$

     RDKit          2D

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OC(=O)CN(CC(O)=O)CC(O)=O

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$$$$

     RDKit          2D

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O.[Na+].[Na+].[Na+].[O-]C(=O)CN(CC([O-])=O)CC([O-])=O

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$$$$

     RDKit          2D

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$$$$

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COC1=C(N)C=C(C=C1)[N+]([O-])=O

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$$$$

     RDKit          2D

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NC(=O)NN=CC1=CC=C(O1)[N+]([O-])=O

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DTXSID5020944

$$$$

     RDKit          2D

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CC(=O)NC1=NC(=CS1)C1=CC=C(O1)[N+]([O-])=O

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DTXSID9020952

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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DTXSID9020958

$$$$

     RDKit          2D

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CC1=C(N)C=C(C=C1)[N+]([O-])=O

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DTXSID4020959

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC=C2CCC3=CC=CC1=C23

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DTXSID3020960

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID8020961

$$$$

     RDKit          2D

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> <smiles>
COC1=C(C=CC=C1)[N+]([O-])=O

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DTXSID3020962

$$$$

     RDKit          2D

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M  END
> <smiles>
[O-][N+](=O)C1=CC=CC=C1

> <DTXSID>
DTXSID3020964

$$$$

     RDKit          2D

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M  END
> <smiles>
OC(=O)C1=CC=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID3020966

$$$$

     RDKit          2D

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M  END
> <smiles>
CC[N+]([O-])=O

> <DTXSID>
DTXSID8020969

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC=C(OC2=C(Cl)C=C(Cl)C=C2)C=C1

> <DTXSID>
DTXSID7020970

$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC2=C(C=C1)C1=C(C2)C=CC=C1

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DTXSID2020971

$$$$

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[O-][N+](=O)C1=CC=C(O1)\C=N\N1CCNC1=O

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DTXSID2020973

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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C[N+]([O-])=O

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$$$$

     RDKit          2D

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[O-][N+](=O)C1=C2C=CC=CC2=CC=C1

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DTXSID7020978

$$$$

     RDKit          2D

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CCC[N+]([O-])=O

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DTXSID1020980

$$$$

     RDKit          2D

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CC(C)[N+]([O-])=O

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DTXSID6020981

$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34

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DTXSID6020983

$$$$

     RDKit          2D

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FC(F)(F)CCCN(CCCC(F)(F)F)N=O

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DTXSID6020987

$$$$

     RDKit          2D

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CN(CCC1=CC=CC=C1)N=O

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DTXSID9021003

$$$$

     RDKit          2D

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DTXSID4021006

$$$$

     RDKit          2D

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DTXSID3021011

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)CN(CC(F)(F)F)N=O

> <DTXSID>
DTXSID7021023

$$$$

     RDKit          2D

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> <smiles>
CCCCN(CCCC)N=O

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DTXSID2021026

$$$$

     RDKit          2D

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> <smiles>
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DTXSID7021027

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)N=O

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DTXSID2021028

$$$$

     RDKit          2D

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> <smiles>
CN(C)N=O

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DTXSID7021029

$$$$

     RDKit          2D

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> <smiles>
O=NN(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID6021030

$$$$

     RDKit          2D

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> <smiles>
O=NC1=CC=C(NC2=CC=CC=C2)C=C1

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DTXSID1021031

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCN(CCC)N=O

> <DTXSID>
DTXSID6021032

$$$$

     RDKit          2D

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M  END
> <smiles>
CCN(C)N=O

> <DTXSID>
DTXSID6021036

$$$$

     RDKit          2D

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> <smiles>
O=NN1CCCCCCC1

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DTXSID1021039

$$$$

     RDKit          2D

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> <smiles>
O=NN1CCCCCC1

> <DTXSID>
DTXSID0021040

$$$$

     RDKit          2D

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CN(N=O)C1=NC=CC=C1

> <DTXSID>
DTXSID4021050

$$$$

     RDKit          2D

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CN(N=O)C1=CC=CN=C1

> <DTXSID>
DTXSID9021051

$$$$

     RDKit          2D

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CN(N=O)C1=CC=NC=C1

> <DTXSID>
DTXSID4021052

$$$$

     RDKit          2D

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DTXSID6021086

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DTXSID6021088

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DTXSID1021089

$$$$

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$$$$

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> <smiles>
C1CN(CCO1)SC1=NC2=C(S1)C=CC=C2

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DTXSID0021096

$$$$

     RDKit          2D

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> <smiles>
Cl.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O

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DTXSID5021097

$$$$

     RDKit          2D

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> <smiles>
[O-][O+]=O

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DTXSID0021098

$$$$

     RDKit          2D

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> <smiles>
Cl.COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1F)[N+]([O-])=O)C(=O)OCC(C)(C)CN(C)CC1=CC=CC=C1

> <DTXSID>
DTXSID5021099

$$$$

     RDKit          2D

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> <smiles>
CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID7021100

$$$$

     RDKit          2D

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> <smiles>
OC1OCC=C2OC(=O)C=C12

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DTXSID2021101

$$$$

     RDKit          2D

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> <smiles>
[K+].CC1(C)S[C@@H]2[C@H](NC(=O)COC3=CC=CC=C3)C(=O)N2[C@H]1C([O-])=O

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DTXSID7021102

$$$$

     RDKit          2D

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COC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

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DTXSID2021103

$$$$

     RDKit          2D

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> <smiles>
ClC(Cl)C(Cl)(Cl)Cl

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DTXSID7021104

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

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DTXSID2021105

$$$$

     RDKit          2D

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> <smiles>
OC(=O)\C=C/C(O)=O.C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1

> <DTXSID>
DTXSID1021114

$$$$

     RDKit          2D

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> <smiles>
CCOC1=CC=C(NC(C)=O)C=C1

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DTXSID1021116

$$$$

     RDKit          2D

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CN1N(C(=O)C=C1C)C1=CC=CC=C1

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DTXSID6021117

$$$$

     RDKit          2D

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> <smiles>
Cl.NC1=CC=C(N=NC2=CC=CC=C2)C(N)=N1

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DTXSID1021118

$$$$

     RDKit          2D

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$$$$

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DTXSID4021133

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DTXSID9021134

$$$$

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OC1=CC=C2C=CC=CC2=C1N=NC1=CC=CC=C1

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DTXSID4021135

$$$$

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$$$$

     RDKit          2D

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NC1=CC(N)=CC=C1

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$$$$

     RDKit          2D

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DTXSID9021138

$$$$

     RDKit          2D

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$$$$

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DTXSID8021141

$$$$

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$$$$

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$$$$

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DTXSID7021150

$$$$

     RDKit          2D

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OC1=C(C=CC=C1)C1=CC=CC=C1

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DTXSID2021151

$$$$

     RDKit          2D

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DTXSID7021152

$$$$

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[Na+].[O-]C1=C(C=CC=C1)C1=CC=CC=C1

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DTXSID2021153

$$$$

     RDKit          2D

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CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC

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DTXSID7021156

$$$$

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$$$$

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M  END
> <smiles>
[Na+].[Na+].[Na+].OC1=C(\N=N/C2=C3C=CC=CC3=C(C=C2)S([O-])(=O)=O)C2=C(C=C(C=C2C=C1)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID9021213

$$$$

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M  END
> <smiles>
OC(=O)\C=C/C(O)=O.COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1

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DTXSID4021216

$$$$

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> <smiles>
CCC1=NC(N)=NC(N)=C1C1=CC=C(Cl)C=C1

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DTXSID9021217

$$$$

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> <smiles>
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1

> <DTXSID>
DTXSID4021218

$$$$

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> <smiles>
Cl.CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=C(C[C@H]1C(O)=O)C=CC=C2

> <DTXSID>
DTXSID3021221

$$$$

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> <smiles>
ON=C1C=CC(C=C1)=NO

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DTXSID8021222

$$$$

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> <DTXSID>
DTXSID3021223

$$$$

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    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -4.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490  -10.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510  -12.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
 30 33  2  0
  9  4  1  0
 29 20  2  0
 13  8  1  0
 26 21  1  0
M  CHG  4   1   1   2   1  15  -1  31  -1
M  END
> <smiles>
[Na+].[Na+].OC1=C(C=C(C2=C1C=CC=C2)S([O-])(=O)=O)\N=N\C1=C2C=CC=CC2=C(C=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID3021225

$$$$

     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
   -6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 27 31  1  0
 31 32  1  0
 31 33  2  0
  6 34  1  0
 34 35  1  0
 34 36  2  0
  8  3  1  0
 21 11  1  0
 30 25  1  0
 21 16  1  0
M  CHG  4  31   1  32  -1  34   1  35  -1
M  END
> <smiles>
COC1=CC=C(C=C1\N=N\C1=C(O)C(=CC2=CC=CC=C12)C(=O)NC1=CC(=CC=C1)[N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID3021227

$$$$

     RDKit          2D

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8971    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    5.8971    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -4.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
 16 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 10  4  1  0
 19 13  1  0
 23 18  1  0
M  CHG  4   1   1   2   1  25  -1  29  -1
M  END
> <smiles>
[Na+].[Na+].CC1=CC(C)=C(C=C1)\N=N\C1=C(O)C(=CC2=C1C=C(C=C2)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID8021228

$$$$

     RDKit          2D

 51 54  0  0  0  0  0  0  0  0999 V2000
   10.7500    0.0000    0.0000 Ba  0  0  0  0  0 15  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    4.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    6.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    6.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    8.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   10.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   10.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    8.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    6.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    3.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    6.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    6.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    4.8971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    7.4952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    8.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    8.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    6.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 30 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  2  0
 48 51  2  0
 21  3  1  0
 46 28  1  0
 17  8  2  0
 42 33  2  0
 14  9  1  0
 39 34  1  0
M  CHG  3   1   2  24  -1  49  -1
M  END
> <smiles>
[Ba++].CC1=CC(N=NC2=C3C=CC=CC3=CC=C2O)=C(C=C1Cl)S([O-])(=O)=O.CC1=CC(N=NC2=C3C=CC=CC3=CC=C2O)=C(C=C1Cl)S([O-])(=O)=O

> <DTXSID>
DTXSID3021229

$$$$

     RDKit          2D

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8971    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    5.8971    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -4.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
 17 29  1  0
 29 30  1  0
 29 31  2  0
 29 32  2  0
 10  4  1  0
 20 14  1  0
 24 19  1  0
M  CHG  4   1   1   2   1  26  -1  30  -1
M  END
> <smiles>
[Na+].[Na+].CC1=CC(C)=C(C=C1C)\N=N\C1=C(O)C(=CC2=C1C=CC(=C2)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID7021231

$$$$

     RDKit          2D

 38 38  0  0  0  0  0  0  0  0999 V2000
    3.7990    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.7990    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    5.7990    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -0.9697   -4.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -9.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -8.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -4.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  2  0
 10 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
  6 35  1  0
 35 36  1  0
 35 37  2  0
 35 38  2  0
 14  5  1  0
 26 17  2  0
 13  8  1  0
 23 18  1  0
M  CHG  6   1   1   2   1   3   1  28  -1  32  -1  36  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].OC1=C(C=C2C=C(C=CC2=C1\N=N/C1=C2C=CC=CC2=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID2021232

$$$$

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6401    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.6401    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -2.4610   -8.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -6.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.5871    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -5.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225   -6.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -7.6675    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -3.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   -1.6453    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6724    1.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    2.2162    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 10  4  1  0
 21 12  1  0
 31 22  1  0
 24  7  1  0
 21 16  1  0
M  CHG  4   1   1   2   1   3  -1  28  -1
M  END
> <smiles>
[Na+].[Na+].[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C(I)=C([O-])C(I)=C1

> <DTXSID>
DTXSID7021233

$$$$

     RDKit          2D

 31 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2990    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    3.2990    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -6.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -9.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  1  0
 24 26  2  0
 24 27  2  0
  8 28  1  0
 28 29  1  0
 28 30  2  0
 28 31  2  0
 10  4  1  0
 22 13  1  0
 21 16  1  0
M  CHG  4   1   1   2   1  25  -1  29  -1
M  END
> <smiles>
[Na+].[Na+].CC1=CC(C)=C(C=C1N=NC1=CC(=C2C=CC=CC2=C1O)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID2021234

$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 12 14  2  0
 11  2  1  0
M  CHG  2  12   1  13  -1
M  END
> <smiles>
NC1=CC(=C(NCCO)C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID2021236

$$$$

     RDKit          2D

 44 49  0  0  0  0  0  0  0  0999 V2000
    0.4704   -8.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272   -9.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864  -10.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296  -11.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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$$$$

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Cl.NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C=C1

> <DTXSID>
DTXSID1021247

$$$$

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O=C1NS(=O)(=O)C2=C1C=CC=C2

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$$$$

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C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

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[Se]

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M  END
> <smiles>
O=[Se]=O

> <DTXSID>
DTXSID4021264

$$$$

     RDKit          2D

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M  END
> <smiles>
CCNC1=NC(NCC)=NC(Cl)=N1

> <DTXSID>
DTXSID4021268

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].OC([O-])=O

> <DTXSID>
DTXSID9021269

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].[O-]C1=C(SC2=C([O-])C(Cl)=CC(Cl)=C2)C=C(Cl)C=C1Cl

> <DTXSID>
DTXSID8021270

$$$$

     RDKit          2D

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> <smiles>
[Na+].[O-][Cl]=O

> <DTXSID>
DTXSID8021272

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O

> <DTXSID>
DTXSID8021274

$$$$

     RDKit          2D

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M  END
> <smiles>
O.O.O.[Na+].CCN(CC)C([S-])=S

> <DTXSID>
DTXSID3021275

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[O-]Cl

> <DTXSID>
DTXSID8021276

$$$$

     RDKit          2D

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M  END
> <smiles>
C\C=C\C=C\C(O)=O

> <DTXSID>
DTXSID3021277

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.CC(C)NCC(O)C1=CC=C(NS(C)(=O)=O)C=C1

> <DTXSID>
DTXSID8021278

$$$$

     RDKit          2D

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> <smiles>
COC1=C2C(=O)C3=C(O)C=CC=C3OC2=C2C3C=COC3OC2=C1

> <DTXSID>
DTXSID2021280

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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[K+].[K+].[O-]S(=O)S([O-])(=O)=O

> <DTXSID>
DTXSID1021293

$$$$

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$$$$

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> <smiles>
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DTXSID6021296

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DTXSID6021298

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> <DTXSID>
DTXSID8021301

$$$$

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> <smiles>
NCCS(O)(=O)=O

> <DTXSID>
DTXSID3021304

$$$$

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ClC1OC(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <DTXSID>
DTXSID3021306

$$$$

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> <DTXSID>
DTXSID8021309

$$$$

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> <smiles>
CC(C)(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

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DTXSID2021311

$$$$

     RDKit          2D

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> <smiles>
COC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)[N+]([O-])=O

> <DTXSID>
DTXSID2021313

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(C=C1)S(=O)(=O)C1=CC(Cl)=C(Cl)C=C1Cl

> <DTXSID>
DTXSID7021316

$$$$

     RDKit          2D

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> <smiles>
ClCC(Cl)(Cl)Cl

> <DTXSID>
DTXSID2021317

$$$$

     RDKit          2D

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> <smiles>
ClC(Cl)=C(Cl)Cl

> <DTXSID>
DTXSID2021319

$$$$

     RDKit          2D

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M  END
> <smiles>
COP(=O)(OC)OC(=CCl)C1=C(Cl)C=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID1021320

$$$$

     RDKit          2D

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> <smiles>
Cl.CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O

> <DTXSID>
DTXSID6021321

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)C(=S)SSC(=S)N(CC)CC

> <DTXSID>
DTXSID1021322

$$$$

     RDKit          2D

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> <smiles>
FCC(F)(F)F

> <DTXSID>
DTXSID1021324

$$$$

     RDKit          2D

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> <smiles>
FC(F)=C(F)F

> <DTXSID>
DTXSID6021325

$$$$

     RDKit          2D

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> <smiles>
O=NN1CCCCO1

> <DTXSID>
DTXSID1021326

$$$$

     RDKit          2D

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[H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21

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C1CCOC1

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$$$$

     RDKit          2D

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[Cl-].OC[P+](CO)(CO)CO

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$$$$

     RDKit          2D

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[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO

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DTXSID0021331

$$$$

     RDKit          2D

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> <smiles>
CN(C)C(=S)SC(=S)N(C)C

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DTXSID0021333

$$$$

     RDKit          2D

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[O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O

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DTXSID5021334

$$$$

     RDKit          2D

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CN1C2=C(NC=N2)C(=O)N(C)C1=O

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DTXSID5021336

$$$$

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N1C2=C(C=CC=C2)N=C1C1=CSC=N1

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DTXSID0021337

$$$$

     RDKit          2D

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CS(=O)(=O)C1=CC=C(C=C1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl

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DTXSID5021338

$$$$

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S=P(N1CC1)(N1CC1)N1CC1

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DTXSID0021339

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     RDKit          2D

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$$$$

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DTXSID4021341

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DTXSID9021342

$$$$

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[Na+].[S-]C#N

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DTXSID4021343

$$$$

     RDKit          2D

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NC1=CC=C(SC2=CC=C(N)C=C2)C=C1

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DTXSID9021344

$$$$

     RDKit          2D

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NNC(N)=S

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DTXSID9021346

$$$$

     RDKit          2D

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NC(N)=S

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DTXSID9021348

$$$$

     RDKit          2D

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Cl.CN1C=C(OCC(O)CNC(C)(C)C)C2=C(C=CC=C2)C1=O

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DTXSID3021350

$$$$

     RDKit          2D

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[Cl-].[Cl-].[Sn++]

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DTXSID8021351

$$$$

     RDKit          2D

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[Cl-].[Cl-].C1C=CC=C1[Ti++]C1=CC=CC1

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DTXSID3021354

$$$$

     RDKit          2D

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CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1

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DTXSID3021358

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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DTXSID7021366

$$$$

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DTXSID2021367

$$$$

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DTXSID6021371

$$$$

     RDKit          2D

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DTXSID6021373

$$$$

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BrC(Br)Br

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$$$$

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> <smiles>
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC

> <DTXSID>
DTXSID6021375

$$$$

     RDKit          2D

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> <smiles>
FC(F)(Cl)C(F)(Cl)Cl

> <DTXSID>
DTXSID6021377

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C(Cl)(Cl)Cl

> <DTXSID>
DTXSID1021378

$$$$

     RDKit          2D

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> <smiles>
ClCC(Cl)Cl

> <DTXSID>
DTXSID5021380

$$$$

     RDKit          2D

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CC(Cl)(Cl)Cl

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DTXSID0021381

$$$$

     RDKit          2D

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> <smiles>
ClC=C(Cl)Cl

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DTXSID0021383

$$$$

     RDKit          2D

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> <smiles>
FC(Cl)(Cl)Cl

> <DTXSID>
DTXSID5021384

$$$$

     RDKit          2D

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ClC(Cl)(Cl)SN1C(=O)C2=C(C=CC=C2)C1=O

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DTXSID0021385

$$$$

     RDKit          2D

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> <smiles>
OC1=C(Cl)C=C(Cl)C=C1Cl

> <DTXSID>
DTXSID5021386

$$$$

     RDKit          2D

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> <smiles>
CC(OC1=C(Cl)C=C(Cl)C(Cl)=C1)C(O)=O

> <DTXSID>
DTXSID0021387

$$$$

     RDKit          2D

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> <smiles>
OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID5021388

$$$$

     RDKit          2D

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> <smiles>
COP(=O)(OC)C(O)C(Cl)(Cl)Cl

> <DTXSID>
DTXSID0021389

$$$$

     RDKit          2D

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> <smiles>
ClCC(Cl)CCl

> <DTXSID>
DTXSID9021390

$$$$

     RDKit          2D

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OCCN(CCO)CCO

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OCCOCCOCCO

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DTXSID4021395

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CN1C(=O)OC(C)(C)C1=O

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DTXSID9021396

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CC1=C(C)C(=O)C(C(CCCCCC(O)=O)C2=CC=CC=C2)=C(C)C1=O

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DTXSID4021397

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CC1=CC(C)=C(N)C=C1C

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DTXSID9021398

$$$$

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Cl.CC1=CC(C)=C(N)C=C1C

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DTXSID4021399

$$$$

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DTXSID6021400

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CC1=CC(C)=C(C)C=C1

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DTXSID6021402

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DTXSID1021403

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CNC(=S)N(C)C

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DTXSID6021404

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[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O

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DTXSID1021407

$$$$

     RDKit          2D

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CC(=O)O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID6021408

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O[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID1021409

$$$$

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DTXSID0021410

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ClCCOP(=O)(OCCCl)OCCCl

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$$$$

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BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr

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DTXSID5021413

$$$$

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> <smiles>
[Na+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID7021441

$$$$

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> <smiles>
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O

> <DTXSID>
DTXSID2021442

$$$$

     RDKit          2D

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> <smiles>
Cl.CC1=CC=C(N)C(C)=C1

> <DTXSID>
DTXSID2021448

$$$$

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> <smiles>
CC(=O)C(N=NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)N=NC(C(C)=O)C(=O)NC1=CC=CC=C1)C(=O)NC1=CC=CC=C1

> <DTXSID>
DTXSID1021451

$$$$

     RDKit          2D

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> <smiles>
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> <DTXSID>
DTXSID1021453

$$$$

     RDKit          2D

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    8.4627    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    5.4627   -4.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -2.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -5.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -6.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -7.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -6.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -9.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207  -11.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342  -12.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046  -11.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -9.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774  -13.5373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206  -15.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143  -13.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692  -13.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 31 32  1  0
 31 33  2  0
 31 34  2  0
 24  7  1  0
 30 25  1  0
 16 11  1  0
M  CHG  6   1   1   2   1   3   1   4  -1  18  -1  32  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].[O-]C(=O)C1=C(\N=N\C2=CC=C(C=C2)S([O-])(=O)=O)C(=O)N(N1)C1=CC=C(C=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID1021455

$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 14  5  1  0
M  CHG  2  15   1  16  -1
M  END
> <smiles>
OCCNC1=C(OCCO)C=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID6021458

$$$$

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8705   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -7.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -7.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -7.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -9.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -7.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    0.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -0.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 20 13  1  0
M  END
> <smiles>
C[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1

> <DTXSID>
DTXSID0021460

$$$$

     RDKit          2D

 11  6  0  0  0  0  0  0  0  0999 V2000
    3.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.0000    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  3   3   2   6  -1  10  -1
M  END
> <smiles>
O.O.[Zn++].CC([O-])=O.CC([O-])=O

> <DTXSID>
DTXSID5021461

$$$$

     RDKit          2D

 25 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.7500    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  2  0
M  CHG  3   1   2  12  -1  24  -1
M  END
> <smiles>
[Zn++].CCCCN(CCCC)C([S-])=S.CCCCN(CCCC)C([S-])=S

> <DTXSID>
DTXSID0021462

$$$$

     RDKit          2D

 17 14  0  0  0  0  0  0  0  0999 V2000
    6.1962    0.0000    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
M  CHG  3   1   2   8  -1  16  -1
M  END
> <smiles>
[Zn++].CCN(CC)C([S-])=S.CCN(CC)C([S-])=S

> <DTXSID>
DTXSID5021463

$$$$

     RDKit          2D

 13 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0000    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  3   1   2   6  -1  12  -1
M  END
> <smiles>
[Zn++].CN(C)C([S-])=S.CN(C)C([S-])=S

> <DTXSID>
DTXSID0021464

$$$$

     RDKit          2D

 11  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.0490    0.0000 Zr  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
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[Zr+4].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

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DTXSID0021466

$$$$

     RDKit          2D

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> <smiles>
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DTXSID4021472

$$$$

     RDKit          2D

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O=NN1CCOC1

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$$$$

     RDKit          2D

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DTXSID4021476

$$$$

     RDKit          2D

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[Na+].F[B-](F)(F)F

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$$$$

     RDKit          2D

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CC(C)=O

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DTXSID8021482

$$$$

     RDKit          2D

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> <smiles>
O=CCC1=CC=CC=C1

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DTXSID3021483

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=CC=CC=C1C(O)=O

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DTXSID8021484

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=CC(=CC=C1)C(O)=O

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DTXSID3021485

$$$$

     RDKit          2D

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> <smiles>
N#CC1=CC=CC=C1

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$$$$

     RDKit          2D

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> <smiles>
N#CCC1=CC=CC=C1

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DTXSID2021492

$$$$

     RDKit          2D

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M  END
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OC(=O)CBr

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DTXSID7021495

$$$$

     RDKit          2D

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ClCBr

> <DTXSID>
DTXSID4021503

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCC=O

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DTXSID8021513

$$$$

     RDKit          2D

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CCCC(O)=O

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DTXSID8021515

$$$$

     RDKit          2D

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CCC(C)=O

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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CCCCOCCOCCO

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DTXSID8021519

$$$$

     RDKit          2D

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DTXSID7021520

$$$$

     RDKit          2D

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> <smiles>
[O-][Cl]=O

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
OC1=CC=CC=C1Cl

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DTXSID5021544

$$$$

     RDKit          2D

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> <smiles>
CC(Cl)C(O)=O

> <DTXSID>
DTXSID0021545

$$$$

     RDKit          2D

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> <smiles>
CC(=O)CCl

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DTXSID0021547

$$$$

     RDKit          2D

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BrC#N

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DTXSID9021550

$$$$

     RDKit          2D

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ClC#N

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DTXSID4021551

$$$$

     RDKit          2D

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> <smiles>
C1CCCCCCCCCCC1

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DTXSID9021552

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCCC(O)=O

> <DTXSID>
DTXSID9021554

$$$$

     RDKit          2D

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M  END
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BrCBr

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DTXSID4021557

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+]([O-])=O

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DTXSID4021559

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC(Cl)C#N

> <DTXSID>
DTXSID3021562

$$$$

     RDKit          2D

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> <smiles>
CC(Cl)(Cl)C(O)=O

> <DTXSID>
DTXSID2021575

$$$$

     RDKit          2D

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M  END
> <smiles>
ClCC(=O)CCl

> <DTXSID>
DTXSID2021577

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)C(C)=O

> <DTXSID>
DTXSID6021583

$$$$

     RDKit          2D

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CC(C)=CCCC(C)=CCCC(C)=O

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DTXSID1021586

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID0021626

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CCCC(C)C(O)=O

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DTXSID9021633

$$$$

     RDKit          2D

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CC(C)C=O

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$$$$

     RDKit          2D

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CC(C)C(O)=O

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$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C(Br)Br

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DTXSID9021637

$$$$

     RDKit          2D

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CC(Cl)(Cl)[N+]([O-])=O

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DTXSID4021638

$$$$

     RDKit          2D

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DTXSID9021639

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID8021642

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CCCCC=O

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$$$$

     RDKit          2D

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> <smiles>
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DTXSID2021654

$$$$

     RDKit          2D

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CCCCC(O)=O

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DTXSID7021655

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCC=O

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <DTXSID>
DTXSID1021667

$$$$

     RDKit          2D

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DTXSID0021672

$$$$

     RDKit          2D

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> <smiles>
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> <DTXSID>
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$$$$

     RDKit          2D

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> <smiles>
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DTXSID9021683

$$$$

     RDKit          2D

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DTXSID4021688

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID5021708

$$$$

     RDKit          2D

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> <smiles>
NC(=O)C1=CC=CC=C1

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DTXSID0021709

$$$$

     RDKit          2D

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DTXSID9021710

$$$$

     RDKit          2D

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DTXSID9021712

$$$$

     RDKit          2D

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DTXSID9021716

$$$$

     RDKit          2D

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DTXSID4021717

$$$$

     RDKit          2D

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Cl.C(C1=NCCN1)C1=CC=CC=C1

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$$$$

     RDKit          2D

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[Na+].CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O

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     RDKit          2D

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> <smiles>
[Cl-].C[N+](C)(C)C

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$$$$

     RDKit          2D

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$$$$

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$$$$

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CC1(C)NC(=O)NC1=O

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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CC(N)CN

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$$$$

     RDKit          2D

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$$$$

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CC(O)CN

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$$$$

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COC(C)=O

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID8021773

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     RDKit          2D

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DTXSID3021774

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID8021777

$$$$

     RDKit          2D

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DTXSID3021778

$$$$

     RDKit          2D

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DTXSID2021781

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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DTXSID3021801

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

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M  END
> <smiles>
CC1=CC(Cl)=C(Cl)C=C1

> <DTXSID>
DTXSID2021814

$$$$

     RDKit          2D

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> <smiles>
NC1=CC(Cl)=C(Cl)C=C1

> <DTXSID>
DTXSID7021815

$$$$

     RDKit          2D

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> <smiles>
CC(=C)C(=O)OCC=C

> <DTXSID>
DTXSID2021816

$$$$

     RDKit          2D

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> <smiles>
OCC(Br)CBr

> <DTXSID>
DTXSID7021817

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC(C)C=O

> <DTXSID>
DTXSID2021818

$$$$

     RDKit          2D

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> <smiles>
CCC(=O)CC

> <DTXSID>
DTXSID6021820

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC(C)=NO

> <DTXSID>
DTXSID1021821

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)N(CCO)C(C)C

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DTXSID6021822

$$$$

     RDKit          2D

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> <smiles>
NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID1021823

$$$$

     RDKit          2D

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> <smiles>
CC(C)C1=CC=CC=C1

> <DTXSID>
DTXSID1021827

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID6021828

$$$$

     RDKit          2D

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> <smiles>
CC(=O)C1=CC=CC(N)=C1

> <DTXSID>
DTXSID0021830

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(=CC=C1)[N+]([O-])=O

> <DTXSID>
DTXSID5021831

$$$$

     RDKit          2D

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> <smiles>
CN(C)C1=CC=C(C)C=C1

> <DTXSID>
DTXSID0021832

$$$$

     RDKit          2D

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M  END
> <smiles>
OC1=CC=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID0021834

$$$$

     RDKit          2D

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$$$$

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CCN(CC)CCO

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DTXSID5021837

$$$$

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$$$$

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CNC1=CC=CC=C1

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$$$$

     RDKit          2D

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> <smiles>
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DTXSID4021842

$$$$

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CC1(C)OCC(CO)O1

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DTXSID9021845

$$$$

     RDKit          2D

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O(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID9021847

$$$$

     RDKit          2D

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CCNC1=CC(C)=CC=C1

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DTXSID4021848

$$$$

     RDKit          2D

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> <smiles>
CCCN(CCC)CCC

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DTXSID9021849

$$$$

     RDKit          2D

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CC(C)(O)CCC1=CC=CC=C1

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$$$$

     RDKit          2D

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> <smiles>
OCCN1CCNCC1

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DTXSID3021853

$$$$

     RDKit          2D

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CN(C)CC1=CC=CC=C1

> <DTXSID>
DTXSID8021854

$$$$

     RDKit          2D

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ClC1=CC=C(C=O)C=C1

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DTXSID2021860

$$$$

     RDKit          2D

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CCC1=CN=C(C)C=C1

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DTXSID7021861

$$$$

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CCN(CC)CCCC(C)=O

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DTXSID2021862

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)CC(=O)OCC

> <DTXSID>
DTXSID7021863

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=CC(C)=C(O)C=C1

> <DTXSID>
DTXSID2021864

$$$$

     RDKit          2D

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> <smiles>
CCCCOC(=O)\C=C\C(=O)OCCCC

> <DTXSID>
DTXSID7021865

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=CC=C(Br)C=C1

> <DTXSID>
DTXSID7021867

$$$$

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=CC=C(C)C=C1

> <DTXSID>
DTXSID2021868

$$$$

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=CC=C(N)C=C1

> <DTXSID>
DTXSID6021872

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)COC(=O)C=C

> <DTXSID>
DTXSID1021873

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCBr

> <DTXSID>
DTXSID6021874

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OCCCl

> <DTXSID>
DTXSID1021877

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCN

> <DTXSID>
DTXSID6021878

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC#N

> <DTXSID>
DTXSID1021879

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
NCCN

> <DTXSID>
DTXSID5021881

$$$$

     RDKit          2D

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M  END
> <smiles>
OCC#C

> <DTXSID>
DTXSID5021883

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC(O)CC(C)(C)O

> <DTXSID>
DTXSID5021885

$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC(C)(C)CC(C)(C)N

> <DTXSID>
DTXSID0021886

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCC(C)=O

> <DTXSID>
DTXSID0021888

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC(C)CC(C)=O

> <DTXSID>
DTXSID5021889

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)OC(C)C

> <DTXSID>
DTXSID4021890

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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> <smiles>
CC1=CC=CN=C1

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$$$$

     RDKit          2D

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> <smiles>
CN1CCNCC1

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$$$$

     RDKit          2D

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> <smiles>
CC1=NC=CC=C1

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$$$$

     RDKit          2D

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CC1CNCCN1

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DTXSID1021900

$$$$

     RDKit          2D

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> <smiles>
CCCOC(C)=O

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DTXSID6021901

$$$$

     RDKit          2D

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> <smiles>
BrCCCBr

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DTXSID1021902

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCBr

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$$$$

     RDKit          2D

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> <smiles>
CCCCN

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$$$$

     RDKit          2D

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M  END
> <smiles>
C=CCC#N

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DTXSID6021905

$$$$

     RDKit          2D

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M  END
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NCCCN

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DTXSID1021906

$$$$

     RDKit          2D

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M  END
> <smiles>
N#CCC#N

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$$$$

     RDKit          2D

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M  END
> <smiles>
COCCN

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$$$$

     RDKit          2D

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M  END
> <smiles>
CCNCC

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DTXSID6021909

$$$$

     RDKit          2D

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M  END
> <smiles>
N1C=CC=C1

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DTXSID5021910

$$$$

     RDKit          2D

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> <smiles>
CC(C)CCC(C)=O

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DTXSID5021914

$$$$

     RDKit          2D

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CCOC(=O)CCCCCCCCC(=O)OCC

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DTXSID0021915

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCCC(C)=O

> <DTXSID>
DTXSID5021916

$$$$

     RDKit          2D

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CCCCCN

> <DTXSID>
DTXSID0021919

$$$$

     RDKit          2D

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OCC#CCO

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DTXSID4021921

$$$$

     RDKit          2D

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M  END
> <smiles>
CCNCCO

> <DTXSID>
DTXSID9021922

$$$$

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
C1CCCCC1

> <DTXSID>
DTXSID4021923

$$$$

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
C1=CC=NC=C1

> <DTXSID>
DTXSID9021924

$$$$

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
C1OCOCO1

> <DTXSID>
DTXSID4021925

$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCCCCC(C)=O

> <DTXSID>
DTXSID4021927

$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCOCCOC(C)=O

> <DTXSID>
DTXSID9021928

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCCCCBr

> <DTXSID>
DTXSID4021929

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCCCCN

> <DTXSID>
DTXSID3021930

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OCCNCCO

> <DTXSID>
DTXSID3021932

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
N#CCCCCC#N

> <DTXSID>
DTXSID3021936

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCCCCCO

> <DTXSID>
DTXSID8021937

$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCCCCCCBr

> <DTXSID>
DTXSID3021938

$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCCCCCCN

> <DTXSID>
DTXSID8021939

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOCCOCCO

> <DTXSID>
DTXSID2021941

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCCCCCCC(C)=O

> <DTXSID>
DTXSID2021943

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)OC1=CC=CC=C1OC(C)C

> <DTXSID>
DTXSID7021948

$$$$

     RDKit          2D

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M  END
> <smiles>
OCC(Cl)(Cl)Cl

> <DTXSID>
DTXSID1021950

$$$$

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OCCN(CCO)C1=CC=CC=C1

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     RDKit          2D

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DTXSID0021969

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CC(C)C1=CC=C(C=O)C=C1

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$$$$

     RDKit          2D

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> <smiles>
N(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID4021975

$$$$

     RDKit          2D

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> <smiles>
OCCOC1=CC=CC=C1

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DTXSID9021976

$$$$

     RDKit          2D

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> <smiles>
CCC1=CC=C(O)C=C1

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DTXSID4021977

$$$$

     RDKit          2D

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> <smiles>
CCCC(C)C=O

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DTXSID9021978

$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
O1C2=CC=CC=C2C2=C1C=CC=C2

> <DTXSID>
DTXSID2021993

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)C(=O)C1=CC=CC(C)=C1

> <DTXSID>
DTXSID2021995

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CCC([O-])=O

> <DTXSID>
DTXSID7021996

$$$$

     RDKit          2D

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M  END
> <smiles>
NCCN1CCNCC1

> <DTXSID>
DTXSID2021997

$$$$

     RDKit          2D

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> <smiles>
CCCCOC(=O)CCC(=O)OCCCC

> <DTXSID>
DTXSID7021998

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)CCCCC(=O)OCC

> <DTXSID>
DTXSID2021999

$$$$

     RDKit          2D

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M  END
> <smiles>
NCCO

> <DTXSID>
DTXSID6022000

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOC(C)=O

> <DTXSID>
DTXSID1022001

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1CNCC(C)O1

> <DTXSID>
DTXSID6022002

$$$$

     RDKit          2D

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M  END
> <smiles>
ClCCCCl

> <DTXSID>
DTXSID6022004

$$$$

     RDKit          2D

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> <smiles>
CCCCOCCCC

> <DTXSID>
DTXSID1022007

$$$$

     RDKit          2D

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> <smiles>
CCCCCCNCCCCCC

> <DTXSID>
DTXSID1022009

$$$$

     RDKit          2D

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M  END
> <smiles>
COC1=CC=CC(O)=C1

> <DTXSID>
DTXSID0022012

$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(OC)C=C1

> <DTXSID>
DTXSID0022014

$$$$

     RDKit          2D

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M  END
> <smiles>
C1CN2CCN1CC2

> <DTXSID>
DTXSID0022016

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID5022019

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2

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DTXSID3022035

$$$$

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$$$$

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DTXSID7022043

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CC1=CC=CC=C1C#N

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DTXSID6022050

$$$$

     RDKit          2D

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DTXSID1022053

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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ClC1=CC(Cl)=CC=C1

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DTXSID6022056

$$$$

     RDKit          2D

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> <smiles>
CCCCSCCCC

> <DTXSID>
DTXSID6022058

$$$$

     RDKit          2D

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     RDKit          2D

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DTXSID9022073

$$$$

     RDKit          2D

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DTXSID9022079

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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OCCN1CCOCC1

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCC(=O)NC1=CC=C(Cl)C(Cl)=C1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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> <DTXSID>
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DTXSID5022308

$$$$

     RDKit          2D

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DTXSID9022310

$$$$

     RDKit          2D

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CCCCCCCCC1=CC=C(O)C=C1

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DTXSID9022312

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID4022313

$$$$

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DTXSID4022315

$$$$

     RDKit          2D

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DTXSID3022322

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

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> <smiles>
OC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1

> <DTXSID>
DTXSID8022406

$$$$

     RDKit          2D

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> <smiles>
OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1

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DTXSID3022409

$$$$

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> <smiles>
CC(C)(C)C1=CC(CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

> <DTXSID>
DTXSID7022411

$$$$

     RDKit          2D

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> <smiles>
COC1=CC(C=CC)=CC=C1O

> <DTXSID>
DTXSID7022413

$$$$

     RDKit          2D

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> <smiles>
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1

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DTXSID1022421

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C(CC2=CC=C(N)C=C2)C=C1

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DTXSID6022422

$$$$

     RDKit          2D

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> <smiles>
C1COC2=CC=CC=C2OCCOCCOC2=C(OCCO1)C=CC=C2

> <DTXSID>
DTXSID6022428

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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COC(=O)C1=C(C=CC=C1)C(=O)OC

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(=O)C[C@H](O3)C3=CC=C(O)C=C3)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

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DTXSID6022478

$$$$

     RDKit          2D

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> <smiles>
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DTXSID0022480

$$$$

     RDKit          2D

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> <smiles>
CC1=C(O)C=CC(Cl)=C1

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DTXSID5022510

$$$$

     RDKit          2D

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> <smiles>
ClC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(Cl)C=C1

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DTXSID5022514

$$$$

     RDKit          2D

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> <smiles>
NC1=NC(=O)C2=C(N1)N=CC(CNC1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=N2

> <DTXSID>
DTXSID0022519

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)C=CC1=CC=CC=C1

> <DTXSID>
DTXSID9022520

$$$$

     RDKit          2D

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> <smiles>
CC(C)COC(=O)C1=C(C=CC=C1)C(=O)OCC(C)C

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DTXSID9022522

$$$$

     RDKit          2D

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DTXSID9022524

$$$$

     RDKit          2D

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DTXSID4022527

$$$$

     RDKit          2D

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DTXSID9022528

$$$$

     RDKit          2D

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$$$$

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DTXSID3022532

$$$$

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DTXSID8022533

$$$$

     RDKit          2D

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CC(C)(C1=CC=CC=C1)C1=CC=C(O)C=C1

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DTXSID3022536

$$$$

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DTXSID7022540

$$$$

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     RDKit          2D

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     RDKit          2D

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[Cl-].[Cl-].CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=C(Cl)C=CC=C1)CC1=C(Cl)C=CC=C1

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DTXSID3022582

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DTXSID8022583

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NCCCNCCSP(O)(O)=O

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CN(C)CCC=C1C2=CC=CC=C2CCC2=C1C=CC=C2

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     RDKit          2D

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$$$$

     RDKit          2D

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N[C@@H](CC(O)=O)C(O)=O

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$$$$

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CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H]1OC(C)=O)N1N=CC(=O)NC1=O

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$$$$

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DTXSID4022652

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Br)C=C1

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OC(=O)CCC(=O)C1=CC(Cl)=C(C=C1)C1CCCCC1

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DTXSID5022695

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$$$$

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M  END
> <smiles>
CC(NC(C)(C)C)C(=O)C1=CC=CC(Cl)=C1

> <DTXSID>
DTXSID7022706

$$$$

     RDKit          2D

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> <smiles>
CCCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1

> <DTXSID>
DTXSID1022712

$$$$

     RDKit          2D

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> <smiles>
[Br-].CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

> <DTXSID>
DTXSID1022718

$$$$

     RDKit          2D

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> <smiles>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCC(C)(C)O

> <DTXSID>
DTXSID5022722

$$$$

     RDKit          2D

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> <smiles>
CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1

> <DTXSID>
DTXSID0022725

$$$$

     RDKit          2D

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> <smiles>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C

> <DTXSID>
DTXSID0022727

$$$$

     RDKit          2D

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> <smiles>
[Cl-].C[N+](C)(C)CCOC(N)=O

> <DTXSID>
DTXSID9022730

$$$$

     RDKit          2D

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> <smiles>
NC(=O)N1C2=CC=CC=C2C=CC2=C1C=CC=C2

> <DTXSID>
DTXSID4022731

$$$$

     RDKit          2D

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> <smiles>
[Na+].CN1C(CC2=CC(=NNC(N)=O)C(=O)C=C12)S([O-])(=O)=O

> <DTXSID>
DTXSID9022732

$$$$

     RDKit          2D

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> <smiles>
CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)OC(=O)CCC(O)=O

> <DTXSID>
DTXSID4022733

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1

> <DTXSID>
DTXSID9022734

$$$$

     RDKit          2D

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DTXSID9022738

$$$$

     RDKit          2D

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> <smiles>
CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

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$$$$

     RDKit          2D

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DTXSID8022743

$$$$

     RDKit          2D

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DTXSID8022747

$$$$

     RDKit          2D

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DTXSID3022748

$$$$

     RDKit          2D

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CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=C(O)C=C1)C2=O)C(O)=O

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DTXSID8022749

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID2022753

$$$$

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M  END
> <smiles>
NC1=NC(=CS1)C(=NOCC(O)=O)C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O

> <DTXSID>
DTXSID7022754

$$$$

     RDKit          2D

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> <smiles>
CO[C@]1(NC(=O)C2SC(S2)=C(C(N)=O)C(O)=O)[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O

> <DTXSID>
DTXSID1022762

$$$$

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> <smiles>
CO[C@]1(NC(=O)CC2=CC=CS2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O

> <DTXSID>
DTXSID1022764

$$$$

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> <smiles>
COCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(=N/OC)\C1=CSC(N)=N1)C2=O)C(=O)OC(C)OC(=O)OC(C)C

> <DTXSID>
DTXSID1022766

$$$$

     RDKit          2D

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> <smiles>
COC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CCC=CC1)C2=O)C(O)=O

> <DTXSID>
DTXSID1022768

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O

> <DTXSID>
DTXSID5022770

$$$$

     RDKit          2D

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M  END
> <smiles>
CON=C(C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CC=CO1

> <DTXSID>
DTXSID5022774

$$$$

     RDKit          2D

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> <smiles>
CON=C(C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(=O)OC(C)OC(C)=O)C1=CC=CO1

> <DTXSID>
DTXSID0022775

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F

> <DTXSID>
DTXSID0022777

$$$$

     RDKit          2D

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> <smiles>
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(O)=O

> <DTXSID>
DTXSID9022780

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> <smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(O)=O

> <DTXSID>
DTXSID4022781

$$$$

     RDKit          2D

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> <smiles>
[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C([O-])=O

> <DTXSID>
DTXSID9022782

$$$$

     RDKit          2D

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> <smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC1=CC=CS1)C2=O)C(O)=O

> <DTXSID>
DTXSID4022783

$$$$

     RDKit          2D

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> <smiles>
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O

> <DTXSID>
DTXSID9022784

$$$$

     RDKit          2D

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> <smiles>
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CCC=CC1)C2=O)C(O)=O

> <DTXSID>
DTXSID4022785

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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CN(C)CCC(C1=CC=C(Cl)C=C1)C1=NC=CC=C1

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$$$$

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     RDKit          2D

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DTXSID4022810

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     RDKit          2D

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DTXSID9022813

$$$$

     RDKit          2D

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DTXSID4022816

$$$$

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$$$$

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$$$$

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OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

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$$$$

     RDKit          2D

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DTXSID3022825

$$$$

     RDKit          2D

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[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO

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DTXSID2022830

$$$$

     RDKit          2D

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OC(=O)C1CCC2=C1C=C(Cl)C(=C2)C1CCCCC1

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DTXSID2022834

$$$$

     RDKit          2D

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> <smiles>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

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DTXSID2022836

$$$$

     RDKit          2D

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OC1=C2N=CC=CC2=C(Cl)C=C1I

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DTXSID7022837

$$$$

     RDKit          2D

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DTXSID2022838

$$$$

     RDKit          2D

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> <smiles>
C[C@]12CC[C@H]3[C@@H](CCC4=CC5=C(C[C@]34C)C=NO5)[C@@H]1CC[C@@]2(O)C#C

> <DTXSID>
DTXSID2022880

$$$$

     RDKit          2D

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> <smiles>
COC1=C2C(=O)C3=C(C(O)=C4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)C4=C3O)C(C)=O)C(=O)C2=CC=C1

> <DTXSID>
DTXSID7022883

$$$$

     RDKit          2D

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> <smiles>
C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O

> <DTXSID>
DTXSID2022888

$$$$

     RDKit          2D

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> <smiles>
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)C4=C(C(O)=CC=C4Cl)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O

> <DTXSID>
DTXSID1022893

$$$$

     RDKit          2D

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> <smiles>
CNCCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2

> <DTXSID>
DTXSID6022896

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID3022906

$$$$

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$$$$

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C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID8022909

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CC(=O)NC1=C(I)C(C([O-])=O)=C(I)C(NC(C)=O)=C1I

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DTXSID7022912

$$$$

     RDKit          2D

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> <smiles>
CC1=NC2=CC=C(Cl)C=C2S(=O)(=O)N1

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DTXSID7022914

$$$$

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> <smiles>
NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1

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DTXSID2022915

$$$$

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> <smiles>
CN(C)CCN1C2=C(C=CC=C2)N(C)C2=C(C=CC=C2)C1=O

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DTXSID7022916

$$$$

     RDKit          2D

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> <smiles>
O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr

> <DTXSID>
DTXSID7022918

$$$$

     RDKit          2D

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OC(O)C(Cl)(Cl)Cl.OC(O)C(Cl)(Cl)Cl.CN1N(C(=O)C=C1C)C1=CC=CC=C1

> <DTXSID>
DTXSID2022919

$$$$

     RDKit          2D

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NS(=O)(=O)C1=CC(Cl)=C(Cl)C(=C1)S(N)(=O)=O

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DTXSID1022922

$$$$

     RDKit          2D

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OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1

> <DTXSID>
DTXSID6022923

$$$$

     RDKit          2D

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DTXSID6022929

$$$$

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OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <DTXSID>
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$$$$

     RDKit          2D

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OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1

> <DTXSID>
DTXSID5022932

$$$$

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DTXSID0022933

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CN(C)CCCN1C2=CC=CC=C2C(C)(C)C2=C1C=CC=C2

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DTXSID4022941

$$$$

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CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=NC=CC=C1

> <DTXSID>
DTXSID9022942

$$$$

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CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <DTXSID>
DTXSID9022946

$$$$

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CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O

> <DTXSID>
DTXSID4022947

$$$$

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> <smiles>
COS([O-])(=O)=O.C[N+]1(C)CCC(CC1)=C(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID9022948

$$$$

     RDKit          2D

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CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID4022949

$$$$

     RDKit          2D

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OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID3022950

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <DTXSID>
DTXSID8022951

$$$$

     RDKit          2D

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> <smiles>
[I-].CCN1C(SC2=C1C=CC=C2)=CC=CC=CC1=[N+](CC)C2=C(S1)C=CC=C2

> <DTXSID>
DTXSID8022955

$$$$

     RDKit          2D

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> <smiles>
[Na+].CCN(CC)C([S-])=S

> <DTXSID>
DTXSID3022956

$$$$

     RDKit          2D

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CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O

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DTXSID7022968

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[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C

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[I-].CCOP(=O)(OCC)SCC[N+](C)(C)C

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DTXSID1022976

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OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

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CCOC1=C(C=NN(C)C1=O)N1CCOCC1

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CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1

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CN[C@@H](C)[C@H](O)C1=CC=CC=C1

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DTXSID0022985

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CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O

> <DTXSID>
DTXSID0022989

$$$$

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CCOC(=O)C1(CCCN(C)CC1)C1=CC=CC=C1

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$$$$

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> <smiles>
CCN1C(=O)NC(C1=O)C1=CC=CC=C1

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DTXSID6023020

$$$$

     RDKit          2D

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> <smiles>
CC(O)(P(O)(O)=O)P(O)(O)=O

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DTXSID6023028

$$$$

     RDKit          2D

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> <smiles>
CCNCC(O)C1=CC=CC(O)=C1

> <DTXSID>
DTXSID1023029

$$$$

     RDKit          2D

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> <smiles>
CCC1=CC2=C(S1)N1C(C)=NN=C1CN=C2C1=CC=CC=C1Cl

> <DTXSID>
DTXSID0023030

$$$$

     RDKit          2D

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> <smiles>
CN1C2=C(N(CCO)C=N2)C(=O)N(C)C1=O

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DTXSID5023031

$$$$

     RDKit          2D

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> <smiles>
CN1C2=C(N(CCOC(=O)C(C)(C)OC3=CC=C(Cl)C=C3)C=N2)C(=O)N(C)C1=O

> <DTXSID>
DTXSID0023032

$$$$

     RDKit          2D

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> <smiles>
COC1=CC(=CC(OC)=C1O)[C@H]1[C@@H]2C(COC2=O)C(O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)C2=CC3=C(OCO3)C=C12

> <DTXSID>
DTXSID5023035

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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OC(=O)CCC(=O)C1=CC=C(C=C1)C1=CC=CC=C1

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$$$$

     RDKit          2D

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DTXSID4023044

$$$$

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CC(C)(O)CC(C)(O)C1=CC=C(Cl)C=C1

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$$$$

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DTXSID2023062

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> <DTXSID>
DTXSID7023063

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DTXSID2023064

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> <DTXSID>
DTXSID7023065

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CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

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DTXSID7023067

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CCCCCCCCCC(=O)OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <DTXSID>
DTXSID7023069

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CCCCCCC(=O)OCCN1CCN(CCCN2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1

> <DTXSID>
DTXSID6023070

$$$$

     RDKit          2D

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CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=C(F)C=CC=C1

> <DTXSID>
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$$$$

     RDKit          2D

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OCCN1C2=CC=C(Cl)C=C2C2(OCCN2CC1=O)C1=CC=CC=C1F

> <DTXSID>
DTXSID6023072

$$$$

     RDKit          2D

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COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1

> <DTXSID>
DTXSID1023077

$$$$

     RDKit          2D

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CC(N(CC1=C(N)N=C(C)N=C1)C=O)=C(CCO)SSCC1CCCO1

> <DTXSID>
DTXSID0023084

$$$$

     RDKit          2D

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CCCCC1=CN=C(C=C1)C(O)=O

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DTXSID5023085

$$$$

     RDKit          2D

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     RDKit          2D

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NC(=N)NCCN1CCCCCCC1

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$$$$

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[Br-].C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)C1=CC=CC=C1

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DTXSID4023127

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

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$$$$

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M  END
> <smiles>
O=C(O[C@H]1[C@H](OC(=O)C2=CC=CN=C2)[C@@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@@H]1OC(=O)C1=CC=CN=C1)C1=CC=CN=C1

> <DTXSID>
DTXSID2023147

$$$$

     RDKit          2D

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M  END
> <smiles>
CNC(=O)C1=C(I)C(C(O)=O)=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C(C(=O)NC)=C(I)C(C(O)=O)=C2I)=C1I

> <DTXSID>
DTXSID7023148

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(CN(C(C)=O)C1=C(I)C=C(I)C(N)=C1I)C(O)=O

> <DTXSID>
DTXSID2023149

$$$$

     RDKit          2D

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> <smiles>
CC(=O)NCC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

> <DTXSID>
DTXSID1023150

$$$$

     RDKit          2D

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M  END
> <smiles>
OC1=C2N=CC=CC2=C(I)C=C1I

> <DTXSID>
DTXSID6023155

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <DTXSID>
DTXSID6023157

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC(CC1=C(I)C=C(I)C(N)=C1I)C(O)=O

> <DTXSID>
DTXSID6023159

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOC(=O)CCCCCCCCC(C)C1=CC=C(I)C=C1

> <DTXSID>
DTXSID2052869

$$$$

     RDKit          2D

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M  END
> <smiles>
CNC(=O)C1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I

> <DTXSID>
DTXSID5023164

$$$$

     RDKit          2D

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M  END
> <smiles>
CN(C(=O)CC(=O)N(C)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I)C1=C(I)C(C(=O)NC(CO)C(O)CO)=C(I)C(C(=O)NC(CO)C(O)CO)=C1I

> <DTXSID>
DTXSID0023165

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)C1=C(I)C(N(C)C(C)=O)=C(I)C(C(=O)NCC(=O)NC2=C(I)C(C(=O)NCCO)=C(I)C(C(O)=O)=C2I)=C1I

> <DTXSID>
DTXSID5023166

$$$$

     RDKit          2D

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> <smiles>
CN(C)C=NC1=C(I)C(CCC(O)=O)=C(I)C=C1I

> <DTXSID>
DTXSID0023167

$$$$

     RDKit          2D

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> <smiles>
CC(C)NNC(=O)C1=CC=NC=C1

> <DTXSID>
DTXSID5023168

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1

> <DTXSID>
DTXSID4023171

$$$$

     RDKit          2D

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> <smiles>
CC(C)[N+](C)(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C

> <DTXSID>
DTXSID9023174

$$$$

     RDKit          2D

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> <smiles>
CC(C)NCC(O)C1=CC=C(O)C(O)=C1

> <DTXSID>
DTXSID4023175

$$$$

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[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O

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NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

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CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O)C(=C1)C(N)=O

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
[H][C@]1(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO

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$$$$

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> <smiles>
NC1=NC(N)=C(N=N1)C1=CC=CC(Cl)=C1Cl

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$$$$

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CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=NC2=CC=CC=C2N1

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DTXSID4023200

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CC(C)C[C@H](N)C(O)=O

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DTXSID9023203

$$$$

     RDKit          2D

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DTXSID2023220

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DTXSID2023222

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DTXSID7023225

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CC(C)N1CCC(CC1)N(C(=O)CC1=CC=CC=C1)C1=CC=C(Cl)C=C1

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DTXSID2023226

$$$$

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CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2

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DTXSID7023229

$$$$

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NCCCC[C@H](N)C(O)=O

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DTXSID6023232

$$$$

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> <smiles>
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DTXSID1023233

$$$$

     RDKit          2D

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> <smiles>
OC(C(O)=O)C1=CC=CC=C1

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DTXSID6023234

$$$$

     RDKit          2D

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OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

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DTXSID1023235

$$$$

     RDKit          2D

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OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1

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DTXSID1023237

$$$$

     RDKit          2D

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> <smiles>
CCC(C)C(C)(COC(N)=O)COC(N)=O

> <DTXSID>
DTXSID1023239

$$$$

     RDKit          2D

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CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1

> <DTXSID>
DTXSID0023242

$$$$

     RDKit          2D

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> <smiles>
CC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1

> <DTXSID>
DTXSID5023243

$$$$

     RDKit          2D

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> <smiles>
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

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DTXSID0023244

$$$$

     RDKit          2D

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OC1=C(C=C(Cl)C=C1[N+]([O-])=O)C1=C(O)C(=CC(Cl)=C1)[N+]([O-])=O

> <DTXSID>
DTXSID5023249

$$$$

     RDKit          2D

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CN1CCCCC1CCN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(C)=O

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DTXSID3023265

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C[C@H](N)[C@H](O)C1=CC(O)=CC=C1

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DTXSID8023268

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1

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DTXSID3023269

$$$$

     RDKit          2D

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[Cl-].CC(C[N+](C)(C)C)OC(C)=O

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DTXSID7023271

$$$$

     RDKit          2D

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CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID7023273

$$$$

     RDKit          2D

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C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C

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$$$$

     RDKit          2D

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[Br-].CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=C1C=CC=C2

> <DTXSID>
DTXSID7023277

$$$$

     RDKit          2D

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COC1=CC=CC=C1OCC(O)COC(N)=O

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     RDKit          2D

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COC(=O)C(C1CCCCN1)C1=CC=CC=C1

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DTXSID5023299

$$$$

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CCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(C)=O

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C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12

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DTXSID7023302

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CCC1(CC)C(=O)NCC(C)C1=O

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     RDKit          2D

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CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CN(C)C4=CC=CC(=C34)C2=C1

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> <smiles>
CN1C2=CC=CC=C2SC2=C1C=C(CC(O)=O)C=C2

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DTXSID7023308

$$$$

     RDKit          2D

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> <smiles>
COCCC1=CC=C(OCC(O)CNC(C)C)C=C1

> <DTXSID>
DTXSID2023309

$$$$

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> <smiles>
CN(C(C)=O)C1=C(I)C(NC(C)=O)=C(I)C(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1I

> <DTXSID>
DTXSID1023310

$$$$

     RDKit          2D

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> <smiles>
CN(C(C)=O)C1=C(I)C(NC(C)=O)=C(I)C(C(O)=O)=C1I

> <DTXSID>
DTXSID6023311

$$$$

     RDKit          2D

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> <smiles>
CN1C(CCl)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

> <DTXSID>
DTXSID6023313

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1

> <DTXSID>
DTXSID1023314

$$$$

     RDKit          2D

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> <smiles>
CN1CCN2C(C1)C1=CC=CC=C1CC1=C2C=CC=C1

> <DTXSID>
DTXSID6023317

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(COC(CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C(Cl)=C1

> <DTXSID>
DTXSID6023319

$$$$

     RDKit          2D

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> <smiles>
CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=CC(Cl)=CC=C3N12

> <DTXSID>
DTXSID5023320

$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(OC)C(=C1)C(O)CNC(=O)CN

> <DTXSID>
DTXSID0023321

$$$$

     RDKit          2D

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     RDKit          2D

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CCN(CC)CCOC(=O)C(CC1CCCO1)CC1=CC=CC2=CC=CC=C12

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DTXSID3023344

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     RDKit          2D

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O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1

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DTXSID1023362

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     RDKit          2D

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M  END
> <smiles>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1

> <DTXSID>
DTXSID6023363

$$$$

     RDKit          2D

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OC(=O)C1=CC=CN=C1NC1=CC=CC(=C1)C(F)(F)F

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DTXSID1023368

$$$$

     RDKit          2D

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CN1C2=CC=C(C=C2C(=NCC1=O)C1=CC=CC=C1)[N+]([O-])=O

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DTXSID6023369

$$$$

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> <smiles>
COCCOC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC(C)C

> <DTXSID>
DTXSID5023370

$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1

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     RDKit          2D

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CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC

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     RDKit          2D

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CNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O

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DTXSID5023376

$$$$

     RDKit          2D

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CN1CC(C2=CC=CC=C2)C2=CC=CC(N)=C2C1

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DTXSID0023377

$$$$

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CNCCC=C1C2=C(CCC3=C1C=CC=C3)C=CC=C2

> <DTXSID>
DTXSID9023384

$$$$

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M  END
> <smiles>
COC1=CC=C2[C@H](OC(=O)C2=C1OC)[C@@H]1N(C)CCC2=C1C(OC)=C1OCOC1=C2

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M  END
> <smiles>
[Na+].CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C([O-])=C(NC(=O)C4=CC=C(O)C(CC=C(C)C)=C4)C(=O)OC3=C2C)OC1(C)C

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DTXSID9023386

$$$$

     RDKit          2D

 48 51  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
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$$$$

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> <smiles>
OCCN1CCN(CCCN2C3=CC=CC=C3C=CC3=C2C=CC=C3)CC1

> <DTXSID>
DTXSID3023394

$$$$

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CCN(CC)CCC1=NC(=NO1)C1=CC=CC=C1

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     RDKit          2D

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CC1OC(C)OC(C)O1

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CN(CC#C)CC1=CC=CC=C1

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NC1=NC(=O)C(O1)C1=CC=CC=C1

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DTXSID8023428

$$$$

     RDKit          2D

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DTXSID3023429

$$$$

     RDKit          2D

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DTXSID7023433

$$$$

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OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

> <DTXSID>
DTXSID2023434

$$$$

     RDKit          2D

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CCCC(C)C1(CC)C(=O)NC(O)=NC1=O

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DTXSID7023435

$$$$

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CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C

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DTXSID7023437

$$$$

     RDKit          2D

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NC(CC1=CC=CC=C1)C(O)=O

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CNC[C@H](O)C1=CC=CC(O)=C1

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C[C@@H](N)[C@@H](O)C1=CC=CC=C1

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CN(C)CCOC1=C(CC2=CC=CC=C2)C=CC=C1

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$$$$

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CCOC(=O)C1=C(C)C=C2C(CO)=NNC(=O)C2=C1C

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DTXSID9023469

$$$$

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$$$$

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$$$$

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DTXSID7023485

$$$$

     RDKit          2D

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OC(C1CCCCN1)(C1=CC=CC=C1)C1=CC=CC=C1

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$$$$

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DTXSID7023487

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$$$$

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[Br-].CC[N+]1(CC)CCC(C1C)=C(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID3023508

$$$$

     RDKit          2D

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CCC1(C(=O)NCNC1=O)C1=CC=CC=C1

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DTXSID7023510

$$$$

     RDKit          2D

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CCN(CC)CCNC(=O)C1=CC=C(N)C=C1

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DTXSID7023512

$$$$

     RDKit          2D

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CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <DTXSID>
DTXSID7023514

$$$$

     RDKit          2D

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CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID7023516

$$$$

     RDKit          2D

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CN(C)CCCN1C2=CC=CC=C2SC2=C1C=CC=C2

> <DTXSID>
DTXSID2023517

$$$$

     RDKit          2D

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[Br-].CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=C1C=CC=C2)C(C)C

> <DTXSID>
DTXSID2023519

$$$$

     RDKit          2D

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$$$$

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DTXSID9023542

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[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12

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CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(O)=O

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[H][C@]12C[C@@H](OC(=O)\C=C\C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2

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$$$$

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> <DTXSID>
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$$$$

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> <smiles>
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

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     RDKit          2D

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> <smiles>
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

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> <smiles>
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12

> <DTXSID>
DTXSID0023581

$$$$

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> <smiles>
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](OC3OC(CN)=CCC3N)[C@@H]2O)OC[C@]1(C)O

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DTXSID0023583

$$$$

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CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=CC=C(OCC=C(C)C)C=C2OCC(O)=O)C=C1

> <DTXSID>
DTXSID5023586

$$$$

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> <smiles>
OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

> <DTXSID>
DTXSID5023588

$$$$

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> <smiles>
C[C@H]1CN(C[C@@H](C)N1)C1=C(F)C2=C(C(N)=C1F)C(=O)C(=CN2C1CC1)C(O)=O

> <DTXSID>
DTXSID9023590

$$$$

     RDKit          2D

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> <smiles>
[H][C@]12C[C@@]([H])(CN3CCCC[C@]3([H])C1)[C@]1([H])CCCCN21

> <DTXSID>
DTXSID4023591

$$$$

     RDKit          2D

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> <smiles>
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O

> <DTXSID>
DTXSID9023592

$$$$

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> <smiles>
Cl.ClC1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCC3(CC2)NC(=O)CS3)C=C1

> <DTXSID>
DTXSID4023593

$$$$

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> <smiles>
CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O

> <DTXSID>
DTXSID4023595

$$$$

     RDKit          2D

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> <smiles>
CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O

> <DTXSID>
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$$$$

     RDKit          2D

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> <smiles>
[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=C(C=CC=C7)[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H]

> <DTXSID>
DTXSID6023600

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CCC(O)=O

> <DTXSID>
DTXSID6023602

$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=N1

> <DTXSID>
DTXSID5023611

$$$$

     RDKit          2D

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> <smiles>
COC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1

> <DTXSID>
DTXSID5023613

$$$$

     RDKit          2D

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> <smiles>
CC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1

> <DTXSID>
DTXSID5023615

$$$$

     RDKit          2D

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$$$$

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CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12

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DTXSID2023640

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CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

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[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O

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DTXSID7023645

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DTXSID6023658

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CC(C(O)=O)C1=CC=C(S1)C(=O)C1=CC=CC=C1

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DTXSID5023665

$$$$

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DTXSID0023666

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ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2

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$$$$

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ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1

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DTXSID3023681

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DTXSID3023685

$$$$

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CC(CN1CCCCC1)C(=O)C1=CC=C(C)C=C1

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DTXSID8023686

$$$$

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CN(C)CCOC1=CC=C(C=C1)C(=C(\CCCl)C1=CC=CC=C1)\C1=CC=CC=C1

> <DTXSID>
DTXSID3023689

$$$$

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CC(C)NC(=O)NS(=O)(=O)C1=C(NC2=CC(C)=CC=C2)C=CN=C1

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DTXSID2023690

$$$$

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DTXSID7023691

$$$$

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CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(O)=O

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     RDKit          2D

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> <smiles>
COC1=CC=C(\C=C\C(=O)NC2=C(C=CC=C2)C(O)=O)C=C1OC

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DTXSID7023693

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     RDKit          2D

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CCO[C@@H]1O[C@H](C(COCC2=CC=CC=C2)OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1O

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DTXSID7023697

$$$$

     RDKit          2D

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NS(=O)(=O)C1=C(Cl)C=C2NC(NS(=O)(=O)C2=C1)C(Cl)Cl

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DTXSID7023699

$$$$

     RDKit          2D

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OP(O)(=O)OCC(Cl)(Cl)Cl

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DTXSID9023700

$$$$

     RDKit          2D

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NCCNCCNCCN

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DTXSID9023702

$$$$

     RDKit          2D

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OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC(=CC=C1)C(F)(F)F

> <DTXSID>
DTXSID4023703

$$$$

     RDKit          2D

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> <smiles>
CN(C)CCCN1C2=CC=CC=C2SC2=CC=C(C=C12)C(F)(F)F

> <DTXSID>
DTXSID9023704

$$$$

     RDKit          2D

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> <smiles>
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C[C@]35C)C#N)[C@@H]1CC[C@@H]2O

> <DTXSID>
DTXSID9023706

$$$$

     RDKit          2D

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> <smiles>
CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=CC=C2

> <DTXSID>
DTXSID9023708

$$$$

     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC1(C)C2CCC1(CS([O-])(=O)=O)C(=O)C2.O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1

> <DTXSID>
DTXSID3023710

$$$$

     RDKit          2D

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COC1=CC(=CC(OC)=C1OC)C(=O)N1CCOCC1

> <DTXSID>
DTXSID8023713

$$$$

     RDKit          2D

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> <smiles>
CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1

> <DTXSID>
DTXSID3023716

$$$$

     RDKit          2D

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 27 14  1  0
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M  END
> <smiles>
CC1=C(O)C(C)=C2CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)OC2=C1C

> <DTXSID>
DTXSID8023719

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
NC(CO)(CO)CO

> <DTXSID>
DTXSID2023723

$$$$

     RDKit          2D

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 13  7  1  0
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 30 25  1  0
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M  CHG  2   1  -1  14   1
M  END
> <smiles>
[Cl-].OC(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID7023724

$$$$

     RDKit          2D

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 10  3  1  0
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M  END
> <smiles>
COC1=CC(=CC(OC)=C1OC)C(=O)NC1CCCNC1

> <DTXSID>
DTXSID2023725

$$$$

     RDKit          2D

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M  CHG  2   2  -1  43   1
M  END
> <smiles>
Cl.[Cl-].COC1=CC2=C3[C@@H](CC4=CC(OC5=CC6=C(CCN(C)[C@H]6CC6=CC=C(OC3=C1O)C=C6)C=C5OC)=C(O)C=C4)[N+](C)(C)CC2

> <DTXSID>
DTXSID2023727

$$$$

     RDKit          2D

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DTXSID7023728

$$$$

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DTXSID2023729

$$$$

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N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

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DTXSID1023730

$$$$

     RDKit          2D

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CCCC(CCC)C(O)=O

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DTXSID6023733

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1)[C@H](C(C)C)C(O)=O

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DTXSID6023735

$$$$

     RDKit          2D

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[Br-].CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CCCCC1)[N+]1(C)CCCCC1

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[H][C@]12N3CCC[C@@]1(CC)C=C(N1C4=C(C=CC=C4)C(CC3)=C21)C(=O)OCC

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CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

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OC(=O)C1=CC=CN=C1.CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C

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CC1=CC=CC(C)=C1NC(=O)C1=CC(=C(Cl)C=C1O)S(N)(=O)=O

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DTXSID5023744

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O[C@@H]1COC(O)[C@H](O)[C@H]1O

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[AsH3]

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[Na+].O=C1NC(C(=O)[N-]1)(C1=CC=CC=C1)C1=CC=CC=C1

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[Ga]#[As]

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[Li+].[Li+].[O-]C([O-])=O

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$$$$

     RDKit          2D

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CN=C=O

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DTXSID1023786

$$$$

     RDKit          2D

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CC1=CC=C(C=C1)[N+]([O-])=O

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DTXSID5023792

$$$$

     RDKit          2D

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CC[Pb](CC)(CC)CC

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DTXSID7023801

$$$$

     RDKit          2D

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ClCC(Cl)COP(=O)(OCC(Cl)CCl)OCC(Cl)CCl

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DTXSID7023805

$$$$

     RDKit          2D

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DTXSID2023806

$$$$

     RDKit          2D

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[Cl-].CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1

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DTXSID6023810

$$$$

     RDKit          2D

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OC(=O)C(Br)Br

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DTXSID1023815

$$$$

     RDKit          2D

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C1CCC(CC1)N=C=NC1CCCCC1

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DTXSID1023817

$$$$

     RDKit          2D

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DTXSID1023819

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DTXSID4023830

$$$$

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> <smiles>
[Na+].[O-][Br](=O)=O

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DTXSID9023837

$$$$

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NCl

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DTXSID8023842

$$$$

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DTXSID3023845

$$$$

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$$$$

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CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C

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DTXSID8023848

$$$$

     RDKit          2D

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> <smiles>
CC(Cl)=O

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DTXSID2023852

$$$$

     RDKit          2D

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> <smiles>
[Na+].[O-]C(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O

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DTXSID7023853

$$$$

     RDKit          2D

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CNC(=O)O\N=C\C(C)(C)S(C)(=O)=O

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DTXSID6023862

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C1=C(C=CC=C1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1

> <DTXSID>
DTXSID6023864

$$$$

     RDKit          2D

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M  END
> <smiles>
[Al+3].[P-3]

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DTXSID1023867

$$$$

     RDKit          2D

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> <smiles>
CC1(C)CNC(NC1)=NN=C(\C=C\C1=CC=C(C=C1)C(F)(F)F)/C=C/C1=CC=C(C=C1)C(F)(F)F

> <DTXSID>
DTXSID6023868

$$$$

     RDKit          2D

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> <smiles>
CCNC1=NC(SC)=NC(NC(C)C)=N1

> <DTXSID>
DTXSID1023869

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=NC=C1

> <DTXSID>
DTXSID0023870

$$$$

     RDKit          2D

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[Ba]

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$$$$

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[Ba++].[C-]#N.[C-]#N

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$$$$

     RDKit          2D

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ClC(Cl)(Cl)Br

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$$$$

     RDKit          2D

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DTXSID7023932

$$$$

     RDKit          2D

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CCSC(=O)N(CC(C)C)CC(C)C

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$$$$

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CC(C)(C)Cl

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DTXSID2023937

$$$$

     RDKit          2D

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$$$$

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[Cd]

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$$$$

     RDKit          2D

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[Ca++].[C-]#N.[C-]#N

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$$$$

     RDKit          2D

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S=C=S

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DTXSID6023947

$$$$

     RDKit          2D

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O=C=S

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DTXSID6023949

$$$$

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CCCCN(CCCC)SN(C)C(=O)OC1=C2OC(C)(C)CC2=CC=C1

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DTXSID5023950

$$$$

     RDKit          2D

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CC1=C(SCCO1)C(=O)NC1=CC=CC=C1

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DTXSID0023951

$$$$

     RDKit          2D

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CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=CC(Cl)=N1

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DTXSID0023955

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CC(F)(F)Cl

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$$$$

     RDKit          2D

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> <smiles>
CCC(C)Cl

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DTXSID9023966

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C2C=CC=CC2=C1

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DTXSID8023971

$$$$

     RDKit          2D

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> <smiles>
CSC1=CC=C(Cl)C=C1

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DTXSID8023973

$$$$

     RDKit          2D

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> <smiles>
CS(=O)(=O)C1=CC=C(Cl)C=C1

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DTXSID3023974

$$$$

     RDKit          2D

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> <smiles>
CS(=O)C1=CC=C(Cl)C=C1

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DTXSID8023975

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=C(Cl)C=CC=C1

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DTXSID8023977

$$$$

     RDKit          2D

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> <smiles>
COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(Cl)C=CC=C2)=N1

> <DTXSID>
DTXSID7023980

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cr+3]

> <DTXSID>
DTXSID2023981

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cr+6]

> <DTXSID>
DTXSID7023982

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cu]

> <DTXSID>
DTXSID2023985

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cu+].[C-]#N

> <DTXSID>
DTXSID7023986

$$$$

     RDKit          2D

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> <smiles>
CCNC1=NC(NC(C)(C)C#N)=NC(Cl)=N1

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DTXSID1023990

$$$$

     RDKit          2D

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M  END
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[C-]#N

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DTXSID6023991

$$$$

     RDKit          2D

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M  END
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N#CC#N

> <DTXSID>
DTXSID1023992

$$$$

     RDKit          2D

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NC1CCCCC1

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CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

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> <smiles>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

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DTXSID1023998

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     RDKit          2D

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> <smiles>
NC1=NC(NC2CC2)=NC(N)=N1

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DTXSID6023999

$$$$

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COC(=O)C1=C(Cl)C(Cl)=C(C(=O)OC)C(Cl)=C1Cl

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DTXSID0024000

$$$$

     RDKit          2D

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[Na+].CC(Cl)(Cl)C([O-])=O

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DTXSID5024001

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CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

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DTXSID0024002

$$$$

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C=[N+]=[N-]

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DTXSID0024008

$$$$

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BrC1=CC=C(Br)C=C1

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DTXSID4024012

$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID7024035

$$$$

     RDKit          2D

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OCC(Cl)CCl

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DTXSID2024038

$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCOS(=O)(=O)OCC

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DTXSID1024045

$$$$

     RDKit          2D

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> <smiles>
CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O

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DTXSID6024046

$$$$

     RDKit          2D

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[O-][N+](=O)OCCOCCO[N+]([O-])=O

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DTXSID1024047

$$$$

     RDKit          2D

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COS([O-])(=O)=O.CN1C(=CC(C2=CC=CC=C2)=[N+]1C)C1=CC=CC=C1

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DTXSID6024048

$$$$

     RDKit          2D

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> <smiles>
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1

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DTXSID1024049

$$$$

     RDKit          2D

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CC(F)F

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DTXSID0024050

$$$$

     RDKit          2D

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> <smiles>
CC(C)OP(C)(=O)OC(C)C

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DTXSID5024051

$$$$

     RDKit          2D

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> <smiles>
CC1=C(C)S(=O)(=O)CCS1(=O)=O

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DTXSID0024052

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
COS(=O)(=O)OC

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DTXSID5024055

$$$$

     RDKit          2D

  3  2  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CNC

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DTXSID5024057

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(=CC=C1N)C1=CC=C(N)C(C)=C1

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DTXSID5024059

$$$$

     RDKit          2D

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> <smiles>
CC1=C(C)C=C(O)C=C1

> <DTXSID>
DTXSID4024062

$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
OC1=C(C=C(C=C1C1CCCCC1)[N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID4024064

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[O-][N+](=O)C1=CC(=CC=C1)[N+]([O-])=O

> <DTXSID>
DTXSID9024065

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[O-][N+](=O)C1=C(C=CC=C1)[N+]([O-])=O

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DTXSID4024066

$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CN(C)C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID8024072

$$$$

     RDKit          2D

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M  END
> <smiles>
[Br-].[Br-].C1C[N+]2=C(C=CC=C2)C2=[N+]1C=CC=C2

> <DTXSID>
DTXSID3024075

$$$$

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
C1CSCCS1

> <DTXSID>
DTXSID3024077

$$$$

     RDKit          2D

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DTXSID7024081

$$$$

     RDKit          2D

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OP(O)(=O)CCCl

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DTXSID7024085

$$$$

     RDKit          2D

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CCOP(=S)(OCC)SCSP(=S)(OCC)OCC

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DTXSID2024086

$$$$

     RDKit          2D

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CCOCCO

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DTXSID7024087

$$$$

     RDKit          2D

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CCCN(CCC)C(=O)SCC

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DTXSID1024091

$$$$

     RDKit          2D

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CCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCC

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DTXSID3024100

$$$$

     RDKit          2D

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COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N(C)C1=NC(OC)=NC(C)=N1

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DTXSID8024101

$$$$

     RDKit          2D

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CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1

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DTXSID3024102

$$$$

     RDKit          2D

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DTXSID3024104

$$$$

     RDKit          2D

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DTXSID8024105

$$$$

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FF

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$$$$

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CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1

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CC(C)C(O)(C1=CC=C(OC(F)(F)F)C=C1)C1=CN=CN=C1

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DTXSID3024108

$$$$

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CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1

> <DTXSID>
DTXSID8024109

$$$$

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CC(C)C(NC1=C(Cl)C=C(C=C1)C(F)(F)F)C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

> <DTXSID>
DTXSID7024110

$$$$

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CS(=O)(=O)NC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O

> <DTXSID>
DTXSID7024112

$$$$

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CCOP(=S)(CC)SC1=CC=CC=C1

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DTXSID2024113

$$$$

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OC=O

> <DTXSID>
DTXSID2024115

$$$$

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[NH4+].CP(O)(=O)CCC(N)C([O-])=O

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$$$$

     RDKit          2D

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OC(=O)CNCP(O)(O)=O

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DTXSID1024122

$$$$

     RDKit          2D

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DTXSID6024123

$$$$

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> <smiles>
COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1

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DTXSID1024124

$$$$

     RDKit          2D

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ClC1C2OC2C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

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DTXSID1024126

$$$$

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CCCCCCC

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DTXSID6024127

$$$$

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DTXSID1024128

$$$$

     RDKit          2D

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Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl

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$$$$

     RDKit          2D

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> <smiles>
CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1

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DTXSID8024159

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> <smiles>
CCOC(=O)C(C)OC(=O)C1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O

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DTXSID7024160

$$$$

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M  END
> <smiles>
[Pb]

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DTXSID2024161

$$$$

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CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1

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DTXSID2024163

$$$$

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COC(=O)C1=C(CS(=O)(=O)NC(=O)NC2=NC(OC)=CC(OC)=N2)C=CC=C1

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DTXSID7024164

$$$$

     RDKit          2D

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> <smiles>
O=C1OC(=O)C=C1

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DTXSID7024166

$$$$

     RDKit          2D

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> <smiles>
[Mn]

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DTXSID2024169

$$$$

     RDKit          2D

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[Cl-].C[N+]1(C)CCCCC1

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DTXSID1024170

$$$$

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CC(=C)C#N

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COCCO

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CC1=C(OCC(O)=O)C=CC(Cl)=C1

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C[Hg+]

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CCSC(=O)N1CCCCCC1

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[Mo]

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COP(=O)(OC)OC(Br)C(Cl)(Cl)Br

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$$$$

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[Ni].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]

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ClC1=CC=CC(=N1)C(Cl)(Cl)Cl

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DTXSID0024216

$$$$

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[O-][N+]([O-])=O

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$$$$

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[O-]N=O

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NC(=N)N[N+]([O-])=O

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DTXSID4024222

$$$$

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CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F

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DTXSID8024234

$$$$

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C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

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DTXSID3024235

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     RDKit          2D

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DTXSID3024239

$$$$

     RDKit          2D

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DTXSID7024241

$$$$

     RDKit          2D

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CC(C)(C)[C@@H](O)[C@@H](CC1=CC=C(Cl)C=C1)N1C=NC=N1

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DTXSID2024242

$$$$

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
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[Cl-].[Cl-].C[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1

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$$$$

     RDKit          2D

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CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O

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DTXSID7024245

$$$$

     RDKit          2D

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ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl

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DTXSID7024247

$$$$

     RDKit          2D

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[O-][Cl](=O)(=O)=O

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DTXSID6024252

$$$$

     RDKit          2D

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DTXSID4024272

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CC1CN1

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> <smiles>
CCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O

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DTXSID3024287

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C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1

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DTXSID3024289

$$$$

     RDKit          2D

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CCOP(=S)(OCC)OC1=CN=C2C=CC=CC2=N1

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DTXSID7024291

$$$$

     RDKit          2D

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[Ra]

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DTXSID2024294

$$$$

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M  END
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[Rn]

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DTXSID7024295

$$$$

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C[C@H]1[C@@H](SC(=O)N1C(=O)NC1CCCCC1)C1=CC=C(Cl)C=C1

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DTXSID7024299

$$$$

     RDKit          2D

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> <smiles>
O[Se](O)=O

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DTXSID9024300

$$$$

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NC(N)=[Se]

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DTXSID4024303

$$$$

     RDKit          2D

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> <smiles>
CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O

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DTXSID9024304

$$$$

     RDKit          2D

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[Ag]

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DTXSID4024305

$$$$

     RDKit          2D

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[Ag+].[C-]#N

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DTXSID9024306

$$$$

     RDKit          2D

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[Na+].[C-]#N

> <DTXSID>
DTXSID4024309

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[O-]C(=O)CF

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DTXSID8024311

$$$$

     RDKit          2D

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M  END
> <smiles>
[Sr]

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DTXSID3024312

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C

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DTXSID3024316

$$$$

     RDKit          2D

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> <smiles>
CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C

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DTXSID8024317

$$$$

     RDKit          2D

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> <smiles>
CCNC1=NC(SC)=NC(NC(C)(C)C)=N1

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DTXSID3024318

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC(Cl)=C(Cl)C=C1Cl

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DTXSID7024320

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOP(=S)(OCC)OP(=S)(OCC)OCC

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DTXSID7024328

$$$$

     RDKit          2D

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M  END
> <smiles>
O=[Tl]O[Tl]=O

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DTXSID1024330

$$$$

     RDKit          2D

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M  END
> <smiles>
[Tl+].CC([O-])=O

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DTXSID6024331

$$$$

     RDKit          2D

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M  END
> <smiles>
[Tl+].[Tl+].[O-]C([O-])=O

> <DTXSID>
DTXSID1024332

$$$$

     RDKit          2D

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M  END
> <smiles>
[Tl+].[O-][N+]([O-])=O

> <DTXSID>
DTXSID1024334

$$$$

     RDKit          2D

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M  END
> <smiles>
[Tl+].[Tl+].[O-][Se]([O-])=O

> <DTXSID>
DTXSID6024335

$$$$

     RDKit          2D

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M  END
> <smiles>
[Tl+].[Tl+].[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID1024336

$$$$

     RDKit          2D

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M  END
> <smiles>
CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1

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DTXSID6024337

$$$$

     RDKit          2D

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> <smiles>
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DTXSID1024338

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CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC(OC2=CC=CC=C2)=CC=C1

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DTXSID0024343

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CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl

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DTXSID5024344

$$$$

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> <smiles>
COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(OCCCl)C=CC=C2)=N1

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DTXSID0024345

$$$$

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> <smiles>
BrC1=CC(Br)=C(Br)C=C1

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DTXSID5024346

$$$$

     RDKit          2D

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DTXSID4024359

$$$$

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CC(Cl)C(Cl)Cl

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DTXSID3024362

$$$$

     RDKit          2D

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ClC1=CC(=CC(Cl)=C1)C1(CC(Cl)(Cl)Cl)CO1

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DTXSID8024365

$$$$

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> <smiles>
CCN(CC)CC

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DTXSID3024366

$$$$

     RDKit          2D

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CCOCCOCCOCCO

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DTXSID3024368

$$$$

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M  END
> <smiles>
CC(C)CC(C)(C)C

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DTXSID7024370

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

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DTXSID7024372

$$$$

     RDKit          2D

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> <smiles>
CCCSC(=O)N(CCC)CCC

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DTXSID7024376

$$$$

     RDKit          2D

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M  END
> <smiles>
[P]

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DTXSID1024382

$$$$

     RDKit          2D

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M  END
> <smiles>
[Zn]

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DTXSID7035012

$$$$

     RDKit          2D

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M  END
> <smiles>
[Zn++].[C-]#N.[C-]#N

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DTXSID6024385

$$$$

     RDKit          2D

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M  END
> <smiles>
[P-3].[P-3].[Zn++].[Zn++].[Zn++]

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DTXSID1024386

$$$$

     RDKit          2D

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> <smiles>
CC(O)=O

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DTXSID5024394

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)OC(C)=O

> <DTXSID>
DTXSID0024395

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC(=O)CC(=O)NC1=CC=CC=C1

> <DTXSID>
DTXSID0024397

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(O)C(C)=O

> <DTXSID>
DTXSID0024399

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)NNC(=O)C1=CC=CC=N1

> <DTXSID>
DTXSID2024408

$$$$

     RDKit          2D

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> <smiles>
CC(=O)C1=CC=CC=N1

> <DTXSID>
DTXSID7024409

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].NC1=C(\N=N\C2=CC=C(C=C2)[N+]([O-])=O)C(=CC2=CC(=C(\N=N\C3=CC=CC=C3)C(O)=C12)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID1024415

$$$$

     RDKit          2D

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M  END
> <smiles>
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DTXSID9024431

$$$$

     RDKit          2D

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> <smiles>
CC(=O)OCC=C

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DTXSID9024437

$$$$

     RDKit          2D

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NCC=C

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DTXSID8024440

$$$$

     RDKit          2D

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BrCC=C

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DTXSID8024442

$$$$

     RDKit          2D

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> <smiles>
NC(=S)NCC=C

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DTXSID3024449

$$$$

     RDKit          2D

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> <smiles>
CC(=O)NC1=CC=C(N)C=C1

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DTXSID7024455

$$$$

     RDKit          2D

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NC1=CC=C(C=C1)\N=N\C1=CC=CC=C1

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DTXSID6024460

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=CC(=CC=C1)S(O)(=O)=O

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DTXSID6024462

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C(C=C1)S(O)(=O)=O

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DTXSID6024464

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C(C=C1)C(O)=O

> <DTXSID>
DTXSID6024466

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=CC(Cl)=CC=C1O

> <DTXSID>
DTXSID5024473

$$$$

     RDKit          2D

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> <smiles>
NC1(CCCC1)C(O)=O

> <DTXSID>
DTXSID5024475

$$$$

     RDKit          2D

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> <smiles>
NC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID5024479

$$$$

     RDKit          2D

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> <smiles>
CC1=C(O)C=C(N)C=C1

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DTXSID9024489

$$$$

     RDKit          2D

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> <smiles>
NC1=CC(O)=CC=C1

> <DTXSID>
DTXSID3024497

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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NC1=CC(=CC=C1)C(F)(F)F

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DTXSID9024512

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     RDKit          2D

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[NH4+].[O-][Cl](=O)(=O)=O

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$$$$

     RDKit          2D

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CCC(C)(C)OC

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     RDKit          2D

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[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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[O-][N+](=NC1=CC=CC=C1)C1=CC=CC=C1

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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FC(F)(F)C1=CC=CC=C1

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$$$$

     RDKit          2D

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OC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1

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DTXSID1024598

$$$$

     RDKit          2D

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C(SCC1=CC=CC=C1)C1=CC=CC=C1

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DTXSID6024599

$$$$

     RDKit          2D

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[Cl-].C[N+](C)(C)CC1=CC=CC=C1

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DTXSID8024600

$$$$

     RDKit          2D

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[Cl-].COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC

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DTXSID8024602

$$$$

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DTXSID8024608

$$$$

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> <smiles>
OCC(CO)(CCBr)CCBr

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DTXSID3024609

$$$$

     RDKit          2D

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> <smiles>
Cl[V](Cl)(C1C=CC=C1)C1C=CC=C1

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DTXSID2024616

$$$$

     RDKit          2D

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> <smiles>
CC(C)CCC(C)NC1=CC=C(NC(C)CCC(C)C)C=C1

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$$$$

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> <smiles>
COCCOCCOC

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DTXSID1024621

$$$$

     RDKit          2D

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> <smiles>
BrC1=C2C(=O)N(CCN3C(=O)C4=C(C3=O)C(Br)=C(Br)C(Br)=C4Br)C(=O)C2=C(Br)C(Br)=C1Br

> <DTXSID>
DTXSID6024626

$$$$

     RDKit          2D

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> <smiles>
NC(=O)NNC(N)=O

> <DTXSID>
DTXSID6024628

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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> <smiles>
[Ca++].[O-][Cr]([O-])(=O)=O

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DTXSID0024717

$$$$

     RDKit          2D

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> <smiles>
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2

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DTXSID4024721

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCC(Cl)=O

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DTXSID9024724

$$$$

     RDKit          2D

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> <smiles>
OO.NC(N)=O

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DTXSID9024726

$$$$

     RDKit          2D

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> <smiles>
COC(=O)NC1=NC2=CC=CC=C2N1

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DTXSID4024729

$$$$

     RDKit          2D

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> <smiles>
CCCC(C)(COC(N)=O)COC(=O)NC(C)C

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DTXSID8024733

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=C)C1CC=C(C)C(O)C1

> <DTXSID>
DTXSID3024736

$$$$

     RDKit          2D

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> <smiles>
C\C1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1

> <DTXSID>
DTXSID8024739

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC(Cl)(Cl)C=O

> <DTXSID>
DTXSID7024744

$$$$

     RDKit          2D

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> <smiles>
[Cl-].ClC=CC[N+]12CN3CN(CN(C3)C1)C2

> <DTXSID>
DTXSID5024760

$$$$

     RDKit          2D

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> <smiles>
NC1=CC(Cl)=CC=C1

> <DTXSID>
DTXSID0024761

$$$$

     RDKit          2D

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> <smiles>
ClC1=C(C=O)C=CC=C1

> <DTXSID>
DTXSID5024764

$$$$

     RDKit          2D

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M  END
> <smiles>
OS(=O)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID5024768

$$$$

     RDKit          2D

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M  END
> <smiles>
OC(=O)C1=CC=CC=C1Cl

> <DTXSID>
DTXSID4024771

$$$$

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC(=O)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID9024772

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
FC(F)(F)C1=CC=CC=C1Cl

> <DTXSID>
DTXSID9024774

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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M  END
> <smiles>
ClCCBr

> <DTXSID>
DTXSID4024775

$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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  6 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  9  4  1  0
M  CHG  4   1  -1   2   1  11   1  12  -1
M  END
> <smiles>
[O-][N+](=O)C1=CC(=CC(=C1Cl)[N+]([O-])=O)C(F)(F)F

> <DTXSID>
DTXSID8024781

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClCCOC(=O)C=C

> <DTXSID>
DTXSID8024783

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
COC1=CC(Cl)=C(OC)C=C1Cl

> <DTXSID>
DTXSID2024793

$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0
 11 13  1  0
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M  CHG  2   1  -1   2   1
M  END
> <smiles>
[O-][N+](=O)C1=C(Cl)C=CC(=C1)C(F)(F)F

> <DTXSID>
DTXSID2024799

$$$$

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC1=CC(Cl)=CC=C1

> <DTXSID>
DTXSID4024800

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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M  END
> <smiles>
OCCCCl

> <DTXSID>
DTXSID9024809

$$$$

     RDKit          2D

  7  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC1=NC=CC=C1

> <DTXSID>
DTXSID8024810

$$$$

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC1=CC=CC=C1C=C

> <DTXSID>
DTXSID3024811

$$$$

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID8024814

$$$$

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=C(N)C=CC=C1Cl

> <DTXSID>
DTXSID3024815

$$$$

     RDKit          2D

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M  END
> <smiles>
FC(F)(F)C1=CC=C(Cl)C=C1

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DTXSID7024821

$$$$

     RDKit          2D

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M  END
> <smiles>
C[Si](C)(C)Cl

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DTXSID2024822

$$$$

     RDKit          2D

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> <smiles>
Cl.CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2

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DTXSID7024827

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cr].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]

> <DTXSID>
DTXSID6024830

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cr+3].[O-]C(=O)C1=NC=CC=C1.[O-]C(=O)C1=NC=CC=C1.[O-]C(=O)C1=NC=CC=C1

> <DTXSID>
DTXSID1024831

$$$$

     RDKit          2D

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> <smiles>
O=C\C=C\C1=CC=CC=C1

> <DTXSID>
DTXSID6024834

$$$$

     RDKit          2D

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> <smiles>
O=CC=CC1=CC=CC=C1

> <DTXSID>
DTXSID1024835

$$$$

     RDKit          2D

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> <smiles>
CC(C)=CCCC(C)=CC=O

> <DTXSID>
DTXSID6024836

$$$$

     RDKit          2D

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> <smiles>
CCOC(OCC)C=C(C)CCC=C(C)C

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DTXSID1024837

$$$$

     RDKit          2D

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DTXSID0024844

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> <smiles>
COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O

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DTXSID5024845

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M  END
> <smiles>
[Cu++].[Cu++].[Cu++].[Cu++].[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.[O-][As]=O.CC([O-])=O.CC([O-])=O

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DTXSID0024846

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     RDKit          2D

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> <smiles>
CC1=CC=CC=C1OCC1CO1

> <DTXSID>
DTXSID8024862

$$$$

     RDKit          2D

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> <smiles>
CC=CC=O

> <DTXSID>
DTXSID8024864

$$$$

     RDKit          2D

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> <smiles>
CN(C)C1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC(=C2)N(C)C)C1=CC=C(C=C1)N(C)C

> <DTXSID>
DTXSID8024866

$$$$

     RDKit          2D

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> <smiles>
CC(C)(OO)C1=CC=CC=C1

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DTXSID3024869

$$$$

     RDKit          2D

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> <smiles>
OC1=NC(O)=NC(O)=N1

> <DTXSID>
DTXSID7024873

$$$$

     RDKit          2D

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> <smiles>
OC1(CCCCC1)C#N

> <DTXSID>
DTXSID2024878

$$$$

     RDKit          2D

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> <smiles>
O=C1CCCC=C1

> <DTXSID>
DTXSID1024881

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     RDKit          2D

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M  END
> <smiles>
CCCCC\C=C\C=C\C=O

> <DTXSID>
DTXSID6024911

$$$$

     RDKit          2D

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M  END
> <smiles>
C1CCC2CCCCC2C1

> <DTXSID>
DTXSID1024912

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCCC

> <DTXSID>
DTXSID6024913

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)CC(C)(C)NC(=O)C=C

> <DTXSID>
DTXSID1024916

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC(=O)CC(C)(C)O

> <DTXSID>
DTXSID6024917

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
C=CCNCC=C

> <DTXSID>
DTXSID1024918

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1CCC(CC2CCC(N)CC2)CC1

> <DTXSID>
DTXSID0024921

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
NCCCCCCN

> <DTXSID>
DTXSID5024922

$$$$

     RDKit          2D

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> <smiles>
NC1=CC(=C(C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)C=C1)S(O)(=O)=O

> <DTXSID>
DTXSID5024926

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCCNCCCCC

> <DTXSID>
DTXSID4024931

$$$$

     RDKit          2D

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M  END
> <smiles>
BrC(Br)C#N

> <DTXSID>
DTXSID3024940

$$$$

     RDKit          2D

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M  END
> <smiles>
BrC\C=C\CBr

> <DTXSID>
DTXSID8024941

$$$$

     RDKit          2D

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M  END
> <smiles>
BrCC(Br)(CCC#N)C#N

> <DTXSID>
DTXSID3024944

$$$$

     RDKit          2D

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M  END
> <smiles>
BrCC(Br)C1CCC(Br)C(Br)C1

> <DTXSID>
DTXSID8024947

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID9024986

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC=CCl

> <DTXSID>
DTXSID8024991

$$$$

     RDKit          2D

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M  END
> <smiles>
ClN1C(=O)NC(=O)N(Cl)C1=O

> <DTXSID>
DTXSID8024993

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].ClN1C(=O)[N-]C(=O)N(Cl)C1=O

> <DTXSID>
DTXSID3024994

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[O-][N+](=O)C1=CC=CC(Cl)=C1Cl

> <DTXSID>
DTXSID8024997

$$$$

     RDKit          2D

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M  END
> <smiles>
[O-][N+](=O)C1=CC=C(Cl)C=C1Cl

> <DTXSID>
DTXSID3024998

$$$$

     RDKit          2D

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M  CHG  2   1  -1   2   1
M  END
> <smiles>
[O-][N+](=O)C1=CC=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID8024999

$$$$

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC1=CC(Cl)=CC=C1Cl

> <DTXSID>
DTXSID7025003

$$$$

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC1=C(Cl)C=CC=C1Cl

> <DTXSID>
DTXSID2025004

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC(CCl)CCl

> <DTXSID>
DTXSID6025010

$$$$

     RDKit          2D

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M  END
> <smiles>
ClCC(Cl)=C

> <DTXSID>
DTXSID6025012

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=NC2=CC=CC=C2N=C1Cl

> <DTXSID>
DTXSID1025013

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC(Cl)C1=CC=CC=C1

> <DTXSID>
DTXSID6025014

$$$$

     RDKit          2D

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     RDKit          2D

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C1C=CC2C3CC(C=C3)C12

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     RDKit          2D

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CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1

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$$$$

     RDKit          2D

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$$$$

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CCN(CC)C1=CC=CC(O)=C1

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     RDKit          2D

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CCOC(=O)OCC

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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DTXSID3025091

$$$$

     RDKit          2D

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COC1=CC=C(NC2=CC=C(OC)C=C2)C=C1

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$$$$

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COCCOC(=O)C1=C(C=CC=C1)C(=O)OCCOC

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DTXSID8025094

$$$$

     RDKit          2D

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CN(C)CCOC(=O)C=C

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DTXSID5025100

$$$$

     RDKit          2D

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> <smiles>
CN(C)CCCN

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DTXSID5025102

$$$$

     RDKit          2D

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CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C

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DTXSID9025110

$$$$

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> <smiles>
CCC(C)(C)C

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DTXSID4025111

$$$$

     RDKit          2D

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CC(C)CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1

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DTXSID9025114

$$$$

     RDKit          2D

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CN(C)C#N

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$$$$

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CSSC

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$$$$

     RDKit          2D

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COC(=O)CCCC(=O)OC

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DTXSID3025122

$$$$

     RDKit          2D

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CC1=CC=CC(=C1C)[N+]([O-])=O

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID2025135

$$$$

     RDKit          2D

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DTXSID2025137

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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OCN1C(O)C(O)N(CO)C1=O

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DTXSID1025140

$$$$

     RDKit          2D

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> <smiles>
CC1=C(C)C(O)=CC=C1

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DTXSID6025143

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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DTXSID6025149

$$$$

     RDKit          2D

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DTXSID5025152

$$$$

     RDKit          2D

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CNC(=O)NC

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DTXSID5025156

$$$$

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   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000  -12.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.2500  -16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 28 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
  9 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 36 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  2  0
 40  4  1  0
 38  6  1  0
 17 12  1  0
 23 18  1  0
 35 26  1  0
M  CHG  4   1   1   2   1  30  -1  42  -1
M  END
> <smiles>
[Na+].[Na+].NC1=CC2=C(O)C(\N=N\C3=CC=C(C=C3)C3=CC=C(C=C3)\N=N\C3=CC(C([O-])=O)=C(O)C=C3)=C(C=C2C=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID6025199

$$$$

     RDKit          2D

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   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 31 37  1  0
 37 38  1  0
 37 39  2  0
 37 40  2  0
 25 41  1  0
 41 42  1  0
 41 43  2  0
  9  4  1  0
 21 12  1  0
 43 22  1  0
 35 28  1  0
M  CHG  4   1   1   2   1  16  -1  38  -1
M  END
> <smiles>
[Na+].[Na+].CC1=CC(=CC=C1\N=N\C1=CC(C([O-])=O)=C(O)C=C1)C1=CC=C(\N=N\C2=C(N)C(=CC(C)=C2N)S([O-])(=O)=O)C(C)=C1

> <DTXSID>
DTXSID8025202

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18  2  1  0
 25 20  1  0
 14  3  1  0
 11  6  1  0
M  END
> <smiles>
NC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C(O)C=C1OC1=CC=CC=C1

> <DTXSID>
DTXSID2025210

$$$$

     RDKit          2D

 38 38  0  0  0  0  0  0  0  0999 V2000
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 21 22  2  0
 18 23  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 22 17  1  0
M  END
> <smiles>
CCCCCCCCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCCCCCCCCC

> <DTXSID>
DTXSID2025214

$$$$

     RDKit          2D

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CCOC(=O)C1=C(N)C=CC=C1

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DTXSID6025272

$$$$

     RDKit          2D

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> <smiles>
CCCCNCC

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DTXSID6025276

$$$$

     RDKit          2D

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> <smiles>
CCSC(Cl)=O

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DTXSID6025278

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)C(=C)C#N

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DTXSID1025279

$$$$

     RDKit          2D

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> <smiles>
CCOCCOCC

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DTXSID5025285

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)C=O

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DTXSID9025291

$$$$

     RDKit          2D

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> <smiles>
CCCC(O)C(CC)CO

> <DTXSID>
DTXSID4025292

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)C(O)=O

> <DTXSID>
DTXSID9025293

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)COC(=O)C=C

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DTXSID9025297

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)CN

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DTXSID4025298

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)COC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID9025299

$$$$

     RDKit          2D

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CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1

> <DTXSID>
DTXSID1025300

$$$$

     RDKit          2D

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DTXSID6025301

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CCCCC(CC)COCCC#N

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DTXSID6025303

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CCCCC(CC)COCCCN

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     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID1025308

$$$$

     RDKit          2D

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> <smiles>
CCOS(C)(=O)=O

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DTXSID6025309

$$$$

     RDKit          2D

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CCN1CCOCC1

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DTXSID5025312

$$$$

     RDKit          2D

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[Fe++].[CH-]1C=CC=C1.[CH-]1C=CC=C1

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DTXSID9025326

$$$$

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[Na+].[Na+].[O-]C1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC=C3)C1=C(O2)C=C([O-])C=C1

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DTXSID9025328

$$$$

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FC1=CC=CC=C1

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$$$$

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DTXSID3025334

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCC=C

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DTXSID4025402

$$$$

     RDKit          2D

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> <smiles>
CCCCCCOC(=O)C1=CC=CC=C1

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DTXSID9025403

$$$$

     RDKit          2D

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M  END
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CS([O-])(=O)=O.CC[NH+](CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=C1

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DTXSID4025408

$$$$

     RDKit          2D

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M  END
> <smiles>
OCC#N

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$$$$

     RDKit          2D

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M  END
> <smiles>
NCCNCCO

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DTXSID7025423

$$$$

     RDKit          2D

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[NH3+]O.[NH3+]O.[O-]S([O-])(=O)=O

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DTXSID2025424

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.NO

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DTXSID7025425

$$$$

     RDKit          2D

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> <smiles>
CC(C)(O)C#N

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DTXSID7025427

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(O)C#N

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DTXSID6025432

$$$$

     RDKit          2D

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M  END
> <smiles>
OCCC#N

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DTXSID1025433

$$$$

     RDKit          2D

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> <smiles>
OS(O)(=O)=O.OC1=C2N=CC=CC2=CC=C1.OC1=C2N=CC=CC2=CC=C1

> <DTXSID>
DTXSID6025436

$$$$

     RDKit          2D

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> <smiles>
N[C@@H](CC1=CNC2=C1C=C(O)C=C2)C(O)=O

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DTXSID1025437

$$$$

     RDKit          2D

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M  END
> <smiles>
NC(=O)NO

> <DTXSID>
DTXSID6025438

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CC(C)CCOC(=O)C=CC1=CC=CC=C1

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$$$$

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CC(C)CN

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$$$$

     RDKit          2D

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CC(C)COC(=O)C(C)=C

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DTXSID3025461

$$$$

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O=C=NC1CCCCC1

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DTXSID8025464

$$$$

     RDKit          2D

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CCC(C)C

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DTXSID8025468

$$$$

     RDKit          2D

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CC(C)CCO

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DTXSID3025469

$$$$

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O=C(OCC1CO1)C1=CC(=CC=C1)C(=O)OCC1CO1

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DTXSID7025473

$$$$

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CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C=C

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DTXSID2025474

$$$$

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CC(C)OC(C)=O

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DTXSID2025478

$$$$

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CC(C)NC1=CC=CC=C1

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$$$$

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CC(C)OCC1CO1

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$$$$

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CC(C)S

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$$$$

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$$$$

     RDKit          2D

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O.O.O.O.O.O.[La+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID5025491

$$$$

     RDKit          2D

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O=[Pb]=O

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DTXSID5025497

$$$$

     RDKit          2D

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S=[Pb]

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$$$$

     RDKit          2D

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$$$$

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CC(C)=CCCC(C)(OC(=O)C1=CC=CC=C1N)C=C

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DTXSID2025503

$$$$

     RDKit          2D

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CCCCC\C=C/C\C=C/CCCCCCCC(O)=O

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DTXSID2025505

$$$$

     RDKit          2D

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OC(=O)CCCCC1CCSS1

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DTXSID7025508

$$$$

     RDKit          2D

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[Li+].[Cl-]

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DTXSID2025509

$$$$

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   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11 18  2  3
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 21 24  2  3
 24 25  1  0
 24 26  1  0
 10  5  1  0
 17 12  1  0
 23 18  1  0
M  CHG  2   1  -1  24   1
M  END
> <smiles>
[Cl-].CN(C)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](C)C

> <DTXSID>
DTXSID1025512

$$$$

     RDKit          2D

 68 69  0  0  0  0  0  0  0  0999 V2000
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   10.9462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9462   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2452    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1423    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7500    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    8.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    6.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2500    4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  2  3
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 38 41  2  3
 41 42  1  0
 41 43  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 50 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 53 60  2  3
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 63 66  2  3
 66 67  1  0
 66 68  1  0
 27 22  1  0
 34 29  1  0
 40 35  1  0
 52 47  1  0
 59 54  1  0
 65 60  1  0
M  CHG  4  11  -1  17  -1  41   1  66   1
M  END
> <smiles>
OC(=O)C(O)=O.OC(=O)C([O-])=O.OC(=O)C([O-])=O.CN(C)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](C)C.CN(C)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](C)C

> <DTXSID>
DTXSID6025513

$$$$

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
   -1.2990    3.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
M  CHG  2   4   1   8  -1
M  END
> <smiles>
OCC[NH2+]CCO.[O-]C1=NNC(=O)C=C1

> <DTXSID>
DTXSID6025519

$$$$

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
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   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9  2  1  0
M  END
> <smiles>
CC1=C(O)C(=O)C=CO1

> <DTXSID>
DTXSID0025523

$$$$

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  6
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
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  8 13  1  0
 13 14  1  0
 13 15  2  0
  8 16  1  0
 16 17  1  1
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 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  1
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 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28  2  1  0
 20  4  1  0
 28 21  1  0
 16  5  1  0
M  END
> <smiles>
C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12

> <DTXSID>
DTXSID0025527

$$$$

     RDKit          2D

 10 11  0  0  0  0  0  0  0  0999 V2000
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   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
 10  2  1  0
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M  END
> <smiles>
S=C1NC2=CC=CC=C2N1

> <DTXSID>
DTXSID9025536

$$$$

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DTXSID8025541

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DTXSID3025542

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> <smiles>
COCCOC(C)=O

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DTXSID2025553

$$$$

     RDKit          2D

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> <smiles>
COCCOC(=O)C=C

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DTXSID7025554

$$$$

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> <smiles>
[Cl-].COCC[Hg+]

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DTXSID2025555

$$$$

     RDKit          2D

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COC(F)(F)C(Cl)Cl

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DTXSID7025556

$$$$

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COC1=C2C=COC2=CC2=C1C=CC(=O)O2

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$$$$

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COCOC

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$$$$

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DTXSID6025565

$$$$

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$$$$

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> <smiles>
CC1=C(O)C=CC=C1O

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DTXSID0025571

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C1=CC=CC=C1

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DTXSID5025572

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(CO)C=C1

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DTXSID5025574

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C=C)C#N

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DTXSID5025578

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
COC(=O)C(Cl)=C

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DTXSID4025585

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C=O)=CC1=CC=CC=C1

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DTXSID4025587

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C2OC(=O)C=CC2=C1

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DTXSID9025588

$$$$

     RDKit          2D

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M  END
> <smiles>
COC(=O)C(=C)C#N

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DTXSID4025589

$$$$

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1CCCC1

> <DTXSID>
DTXSID3025590

$$$$

     RDKit          2D

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M  END
> <smiles>
CN(CCO)CCO

> <DTXSID>
DTXSID8025591

$$$$

     RDKit          2D

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M  END
> <smiles>
C=CC(=O)NCNC(=O)C=C

> <DTXSID>
DTXSID8025595

$$$$

     RDKit          2D

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M  END
> <smiles>
N#CSCSC#N

> <DTXSID>
DTXSID8025599

$$$$

     RDKit          2D

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M  END
> <smiles>
CNCCO

> <DTXSID>
DTXSID5025603

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOC(C)(C)C

> <DTXSID>
DTXSID0025604

$$$$

     RDKit          2D

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M  END
> <smiles>
COC1=CC=C(CC=C)C=C1OC

> <DTXSID>
DTXSID5025607

$$$$

     RDKit          2D

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M  END
> <smiles>
CNC=O

> <DTXSID>
DTXSID0025608

$$$$

     RDKit          2D

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M  END
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COC=O

> <DTXSID>
DTXSID5025609

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
COC(=O)C1=CC=C(C=O)C=C1

> <DTXSID>
DTXSID4025610

$$$$

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=CC=CO1

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DTXSID9025611

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC(CCC#N)C#N

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DTXSID4025612

$$$$

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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M  END
> <smiles>
CC1=CNC=N1

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DTXSID9025617

$$$$

     RDKit          2D

  3  1  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[OH-].C[Hg+]

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DTXSID3025621

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC1=CC(=C(N)C=C1)[N+]([O-])=O

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DTXSID2025632

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=C(C=C(N)C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID7025633

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=C(C=C(C=C1)C(O)=O)[N+]([O-])=O

> <DTXSID>
DTXSID6025642

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC(=O)C=CC1=CC=CC=C1

> <DTXSID>
DTXSID4025662

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
COC(=O)C1=CC=C(C)C=C1

> <DTXSID>
DTXSID4025668

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=CC(=O)OC2=C1C=CC(O)=C2

> <DTXSID>
DTXSID8025670

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)C=C

> <DTXSID>
DTXSID3025671

$$$$

     RDKit          2D

  3  2  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCN

> <DTXSID>
DTXSID8025678

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(O)=O

> <DTXSID>
DTXSID2025680

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)N

> <DTXSID>
DTXSID2025682

$$$$

     RDKit          2D

  2  1  0  0  0  0  0  0  0  0999 V2000
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CN

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     RDKit          2D

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     RDKit          2D

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C1COCCN1

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     RDKit          2D

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     RDKit          2D

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COC1=C2OCOC2=CC(CC=C)=C1

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     RDKit          2D

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OC1=CC=C(NC2=CC=C3C=CC=CC3=C2)C=C1

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COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O)C=C1

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$$$$

     RDKit          2D

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CC(C)(COCC1CO1)COCC1CO1

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DTXSID8025707

$$$$

     RDKit          2D

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> <smiles>
[Ni++].[O-]C([O-])=O

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DTXSID3025708

$$$$

     RDKit          2D

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> <smiles>
[Ni++].[CH-]1C=CC=C1.[CH-]1C=CC=C1

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DTXSID8025709

$$$$

     RDKit          2D

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> <smiles>
O=[Ni]

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DTXSID7025710

$$$$

     RDKit          2D

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M  END
> <smiles>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OC

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DTXSID2025715

$$$$

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
OC1(O)C(=O)C2=C(C=CC=C2)C1=O

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DTXSID7025716

$$$$

     RDKit          2D

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M  CHG  2  10   1  11  -1
M  END
> <smiles>
CC(=O)C1=CC=CC(=C1)[N+]([O-])=O

> <DTXSID>
DTXSID1025722

$$$$

     RDKit          2D

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M  CHG  2  10   1  11  -1
M  END
> <smiles>
CC(=O)C1=CC=CC=C1[N+]([O-])=O

> <DTXSID>
DTXSID6025723

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=CC(=CC=C1)[N+]([O-])=O

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DTXSID6025725

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=CC=C1[N+]([O-])=O

> <DTXSID>
DTXSID1025726

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=CC=CC(=C1)[N+]([O-])=O

> <DTXSID>
DTXSID0025737

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC=CC=C1C1=CC=CC=C1

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$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC=CC=C1NC1=CC=CC=C1

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DTXSID4025749

$$$$

     RDKit          2D

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> <smiles>
Cl.CN(CCCl)CCCl

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DTXSID8025757

$$$$

     RDKit          2D

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OC1=CC=CC(=C1)[N+]([O-])=O

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DTXSID2025765

$$$$

     RDKit          2D

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NC1=CC=C(C(N)=C1)[N+]([O-])=O

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DTXSID1025770

$$$$

     RDKit          2D

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CC1=CC=CC=C1[N+]([O-])=O

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DTXSID4025791

$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC(=CC=C1)C(F)(F)F

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DTXSID9025794

$$$$

     RDKit          2D

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ClC1=C(Cl)C2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl

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DTXSID4025799

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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DTXSID0025814

$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

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C(OCC1=CC=CC=C1)C1=CC=CC=C1

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DTXSID5025819

$$$$

     RDKit          2D

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[Cl-].[Cl-].[Pd++]

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DTXSID4025824

$$$$

     RDKit          2D

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Cl.COC1=CC2=C(C=C1OC)C(CC1=CC(OC)=C(OC)C=C1)=NC=C2

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DTXSID9025825

$$$$

     RDKit          2D

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ClC1C(Br)C(Br)C(Br)C(Br)C1Br

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DTXSID4025828

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC(Cl)=C(C=C1)C(Cl)(Cl)Cl

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DTXSID3025839

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(C=C1Cl)C(Cl)(Cl)Cl

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DTXSID2025840

$$$$

     RDKit          2D

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OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

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DTXSID2025842

$$$$

     RDKit          2D

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> <smiles>
NCCNCCNCCNCCNCCN

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DTXSID7025843

$$$$

     RDKit          2D

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CC=CCC#N

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DTXSID1025851

$$$$

     RDKit          2D

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CC(=O)OO

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DTXSID1025853

$$$$

     RDKit          2D

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ClSC(Cl)(Cl)Cl

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DTXSID6025854

$$$$

     RDKit          2D

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C1=CC2=C(N=C1)C1=C(C=CC=N1)C=C2

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DTXSID1025857

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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OC(=O)COC1=CC=CC=C1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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CCOC(=O)C1OC1C1=CC=CC=C1

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     RDKit          2D

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$$$$

     RDKit          2D

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N(C1=CC=CC=C1)C1=C2C=CC=CC2=CC=C1

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$$$$

     RDKit          2D

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NC1=CC=C(NC2=CC=CC=C2)C=C1

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

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  1  2  1  0
  2  3  2  0
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  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 26 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 20 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  2  0
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 15 50  1  0
 50 51  1  0
 50 52  2  0
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 54 55  1  0
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 10  2  1  0
 29 11  1  0
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 48 40  1  0
 28  9  1  0
 25 13  1  0
 56 14  1  0
 25 16  1  0
 41 18  1  0
 31 22  1  0
M  END
> <smiles>
ClC1=C(Cl)C(Cl)=C(Br)C2=C1\C1=N\C3=C4C(=C5\N=C6/N=C(/N=C7\N([Cu]N35)\C(=N/C2=N1)C1=C7C(Br)=C(Cl)C(Br)=C1Cl)C1=C6C(Cl)=C(Cl)C(Br)=C1Cl)C(Br)=C(Cl)C(Br)=C4Cl

> <DTXSID>
DTXSID3025912

$$$$

     RDKit          2D

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  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  3
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M  CHG  2  23   1  24  -1
M  END
> <smiles>
COC1=CC=CC=C1NC(=O)C(N=NC1=CC=C(C=C1OC)[N+]([O-])=O)C(C)=O

> <DTXSID>
DTXSID7025920

$$$$

     RDKit          2D

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> <smiles>
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> <DTXSID>
DTXSID2025921

$$$$

     RDKit          2D

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> <smiles>
O=CC1=CC=C2OCOC2=C1

> <DTXSID>
DTXSID7025924

$$$$

     RDKit          2D

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> <smiles>
CC(=O)OCC1=CC=C2OCOC2=C1

> <DTXSID>
DTXSID2025925

$$$$

     RDKit          2D

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> <smiles>
CC(=O)C=CC1=CC=C2OCOC2=C1

> <DTXSID>
DTXSID7025926

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O

> <DTXSID>
DTXSID1025930

$$$$

     RDKit          2D

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> <smiles>
CN1C(CSCC(F)(F)F)NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S1(=O)=O

> <DTXSID>
DTXSID6025939

$$$$

     RDKit          2D

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M  CHG  2   1   1   2  -1
M  END
> <smiles>
[K+].[Br-]

> <DTXSID>
DTXSID5025946

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O

> <DTXSID>
DTXSID5025948

$$$$

     RDKit          2D

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> <smiles>
[K+].CCCCCCCC\C=C/CCCCCCCC([O-])=O

> <DTXSID>
DTXSID0025949

$$$$

     RDKit          2D

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> <smiles>
CCCSC(Cl)=O

> <DTXSID>
DTXSID8025963

$$$$

     RDKit          2D

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  2  3  2  0
  3  4  1  0
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  5  6  2  0
  5  7  1  0
  7  8  1  1
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  9 10  1  0
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 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
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 18 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 23  3  1  0
 25 15  1  1
 25 18  1  0
M  END
> <smiles>
C\C=C1\CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <DTXSID>
DTXSID4026006

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   -5.5757    3.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
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 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 17 18  1  0
 18 19  1  0
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 21 22  1  0
 22 23  2  0
 20 24  1  0
 22  3  1  0
 24 14  1  1
 24 17  1  0
M  END
> <smiles>
C\C=C1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23

> <DTXSID>
DTXSID8026016

$$$$

     RDKit          2D

 10  6  0  0  0  0  0  0  0  0999 V2000
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    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  4  5  1  0
  4  6  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
M  CHG  6   1   1   2   3   3  -1   5  -1   7  -1   9  -1
M  END
> <smiles>
[Na+].[Al+3].[O-][Si]([O-])=O.[O-][Si]([O-])=O

> <DTXSID>
DTXSID7026021

$$$$

     RDKit          2D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2500    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
M  CHG  5   1   1   2  -1   3   2   4  -1   5  -1
M  END
> <smiles>
[Na+].[O-][Cl](=O)=O

> <DTXSID>
DTXSID7026025

$$$$

     RDKit          2D

 11  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981    4.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    4.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
M  CHG  4   5   1   6   1   7  -1   9  -1
M  END
> <smiles>
O.O.O.O.[Na+].[Na+].[O-][Cr]([O-])(=O)=O

> <DTXSID>
DTXSID7026027

$$$$

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5981    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12  5  1  0
M  CHG  2   1   1   4  -1
M  END
> <smiles>
[Na+].C\C([O-])=C1/C(=O)OC(C)=CC1=O

> <DTXSID>
DTXSID7026029

$$$$

     RDKit          2D

 18 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.0490    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6375   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1375    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 15 18  2  0
M  CHG  2   1   1  16  -1
M  END
> <smiles>
[Na+].CCCCCCCCCCCCOS([O-])(=O)=O

> <DTXSID>
DTXSID1026031

$$$$

     RDKit          2D

 14 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.7500    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  CHG  2   1   1  12  -1
M  END
> <smiles>
[Na+].CCCCC(CC)COS([O-])(=O)=O

> <DTXSID>
DTXSID1026033

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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   -0.0000   -5.1073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  3  1  0
 10  5  1  0
M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[S-]C1=NC2=CC=CC=C2S1

> <DTXSID>
DTXSID1026035

$$$$

     RDKit          2D

  7  4  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
M  CHG  4   1   1   2   1   5  -1   6  -1
M  END
> <smiles>
[Na+].[Na+].OP([O-])([O-])=O

> <DTXSID>
DTXSID1026039

$$$$

     RDKit          2D

 95 96  0  0  0  0  0  0  0  0999 V2000
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   11.0981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)(C1=CC(Br)=C(O)C(Br)=C1)C1=CC(Br)=C(O)C(Br)=C1

> <DTXSID>
DTXSID1026081

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
BrC(Br)C(Br)Br

> <DTXSID>
DTXSID1026083

$$$$

     RDKit          2D

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M  END
> <smiles>
BrC1=C2C(=O)OC(=O)C2=C(Br)C(Br)=C1Br

> <DTXSID>
DTXSID6026084

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC=C(C=C1Cl)\N=N\C1=CC(Cl)=C(Cl)C=C1

> <DTXSID>
DTXSID6026086

$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[O-]\[N+](=N/C1=CC(Cl)=C(Cl)C=C1)C1=CC(Cl)=C(Cl)C=C1

> <DTXSID>
DTXSID1026087

$$$$

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC1=C(Cl)C(Cl)=C(Cl)C=C1

> <DTXSID>
DTXSID6026088

$$$$

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC1=CC(Cl)=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID1026089

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
FC(Cl)(Cl)C(F)(Cl)Cl

> <DTXSID>
DTXSID5026091

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[O-][N+](=O)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

> <DTXSID>
DTXSID0026098

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=C2C(=O)OC(=O)C2=C(Cl)C(Cl)=C1Cl

> <DTXSID>
DTXSID7026102

$$$$

     RDKit          2D

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NCCNCCNCCNCCN

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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CC1=CC(C)=C(C)C(C)=C1

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DTXSID6026119

$$$$

     RDKit          2D

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CC1=CC(=CC(C)=C1N)C1=CC(C)=C(N)C(C)=C1

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$$$$

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DTXSID0026121

$$$$

     RDKit          2D

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CN(C)CCN(C)C

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DTXSID5026122

$$$$

     RDKit          2D

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C[Pb](C)(C)C

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DTXSID0026123

$$$$

     RDKit          2D

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CC(C)(C#N)C(C)(C)C#N

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DTXSID0026125

$$$$

     RDKit          2D

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CN(C)C(=S)N(C)C

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DTXSID5026126

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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OC(=O)CS

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$$$$

     RDKit          2D

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[Na+].[O-]C(=O)CS

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$$$$

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DTXSID8026145

$$$$

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CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(OC(=O)CCC(O)=O)=C2C

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DTXSID2026151

$$$$

     RDKit          2D

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DTXSID2026157

$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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DTXSID5026174

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID4026214

$$$$

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DTXSID3026223

$$$$

     RDKit          2D

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COCCOCCOCCOC

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DTXSID8026224

$$$$

     RDKit          2D

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C1CN1C1=NC(=NC(=N1)N1CC1)N1CC1

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DTXSID3026225

$$$$

     RDKit          2D

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> <smiles>
CC[Pb](Cl)(CC)CC

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DTXSID3026227

$$$$

     RDKit          2D

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CCOP(=O)(OCC)OCC

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DTXSID8026228

$$$$

     RDKit          2D

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C[N+]1=CC(=CC=C1)C([O-])=O

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DTXSID2026230

$$$$

     RDKit          2D

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OC1=CC=CC2=CC3=CC=CC(O)=C3C(O)=C12

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DTXSID7026231

$$$$

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OC(=O)C1=CC=C2C(=O)OC(=O)C2=C1

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DTXSID7026235

$$$$

     RDKit          2D

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CN(C)C

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DTXSID2026238

$$$$

     RDKit          2D

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CC1CC(CC(C)(C)C1)OC(=O)C1=C(O)C=CC=C1

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DTXSID1026241

$$$$

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[O-][N+](=O)C1=CC2=C(C=C1)C1=C(C=C(C=C1C2=O)[N+]([O-])=O)[N+]([O-])=O

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DTXSID1026245

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Cl.CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1

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DTXSID6026248

$$$$

     RDKit          2D

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C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID5026251

$$$$

     RDKit          2D

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O(P(OC1=CC=CC=C1)OC1=CC=CC=C1)C1=CC=CC=C1

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DTXSID0026252

$$$$

     RDKit          2D

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ClCCOP(OCCCl)OCCCl

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DTXSID0026258

$$$$

     RDKit          2D

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CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl

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DTXSID5026259

$$$$

     RDKit          2D

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ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl

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DTXSID9026261

$$$$

     RDKit          2D

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O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1

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DTXSID4026262

$$$$

     RDKit          2D

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> <smiles>
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DTXSID4026264

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)COC(=O)C1=CC=C(C(=O)OCC(CC)CCCC)C(=C1)C(=O)OCC(CC)CCCC

> <DTXSID>
DTXSID9026265

$$$$

     RDKit          2D

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> <smiles>
OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O

> <DTXSID>
DTXSID4026266

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].CC1=CC(=CC=C1N=NC1=C(C=C2C=C(C=C(N)C2=C1O)S([O-])(=O)=O)S([O-])(=O)=O)C1=CC(C)=C(C=C1)N=NC1=C(C=C2C=C(C=C(N)C2=C1O)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID4026268

$$$$

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> <smiles>
ClCCN(CCCl)C1=CNC(=O)NC1=O

> <DTXSID>
DTXSID8026270

$$$$

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> <smiles>
CCCCC#N

> <DTXSID>
DTXSID3026275

$$$$

     RDKit          2D

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> <smiles>
O=C1C2=CC=CC=C2C(=O)C2=C1C=CC1=C2NC2=C(N1)C1=C(C=C2)C(=O)C2=C(C=CC=C2)C1=O

> <DTXSID>
DTXSID2026280

$$$$

     RDKit          2D

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> <smiles>
O=C(NC1=CC=CC2=C1C(=O)C1=C(C3=C(C=C1)C1=C(N3)C3=C(C(NC(=O)C4=CC=CC=C4)=C1)C(=O)C1=C(C=CC=C1)C3=O)C2=O)C1=CC=CC=C1

> <DTXSID>
DTXSID2026282

$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(C=O)C=C1OC

> <DTXSID>
DTXSID7026285

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(C)=C(N)C=C1

> <DTXSID>
DTXSID8026305

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(N)=C(C)C=C1

> <DTXSID>
DTXSID3026306

$$$$

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> <smiles>
CC1=CC=CC(C)=C1N

> <DTXSID>
DTXSID8026307

$$$$

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M  END
> <smiles>
CC1=CC=C(N)C=C1C

> <DTXSID>
DTXSID3026308

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=CC(N)=CC(C)=C1

> <DTXSID>
DTXSID8026309

$$$$

     RDKit          2D

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M  END
> <smiles>
OCCC1=CC=CC=C1

> <DTXSID>
DTXSID9026342

$$$$

     RDKit          2D

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M  END
> <smiles>
OCCS

> <DTXSID>
DTXSID4026343

$$$$

     RDKit          2D

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 17 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1  15  -1  19  -1  23  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID3026350

$$$$

     RDKit          2D

 16 12  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
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  5 10  1  0
 10 11  1  0
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  5 14  1  0
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M  END
> <smiles>
[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <DTXSID>
DTXSID2026363

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
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 11 12  1  0
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 10  5  1  0
M  END
> <smiles>
ClC(Cl)(Cl)C1=CC=C(C=C1)C(Cl)(Cl)Cl

> <DTXSID>
DTXSID7026366

$$$$

     RDKit          2D

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  1  2  1  0
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  2  4  1  0
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  5  7  1  0
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  8  9  1  0
  9 10  2  0
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M  END
> <smiles>
OC(=O)C1=C(O)C=CC=C1

> <DTXSID>
DTXSID7026368

$$$$

     RDKit          2D

  9  6  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0
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M  CHG  3   1   2   4  -1   8  -1
M  END
> <smiles>
[Co++].CC([O-])=O.CC([O-])=O

> <DTXSID>
DTXSID6026373

$$$$

     RDKit          2D

  2  1  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
C#C

> <DTXSID>
DTXSID6026379

$$$$

     RDKit          2D

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M  END
> <smiles>
CS

> <DTXSID>
DTXSID5026382

$$$$

     RDKit          2D

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M  END
> <smiles>
CC#C

> <DTXSID>
DTXSID0026387

$$$$

     RDKit          2D

  3  2  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCS

> <DTXSID>
DTXSID9026394

$$$$

     RDKit          2D

  3  2  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CSC

> <DTXSID>
DTXSID9026398

$$$$

     RDKit          2D

  3  1  0  0  0  0  0  0  0  0999 V2000
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M  CHG  3   1   2   2  -1   3  -1
M  END
> <smiles>
[Ca++].[C-]#[C-]

> <DTXSID>
DTXSID4026399

$$$$

     RDKit          2D

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M  END
> <smiles>
FC(F)F

> <DTXSID>
DTXSID0026410

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
C[SiH](Cl)Cl

> <DTXSID>
DTXSID5026413

$$$$

     RDKit          2D

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M  END
> <smiles>
FC(F)(F)Br

> <DTXSID>
DTXSID5026415

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)(C)S

> <DTXSID>
DTXSID0026418

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  2  4  2  0
  2  5  2  0
M  END
> <smiles>
CS(O)(=O)=O

> <DTXSID>
DTXSID4026422

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <smiles>
C[Si](C)(C)C

> <DTXSID>
DTXSID9026423

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <smiles>
C[Si](C)(Cl)Cl

> <DTXSID>
DTXSID9026425

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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    2.5981    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <smiles>
C[Si](Cl)(Cl)Cl

> <DTXSID>
DTXSID4026426

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
M  END
> <smiles>
Cl[Si](Cl)(Cl)C=C

> <DTXSID>
DTXSID8026430

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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  2  4  1  0
  2  5  1  0
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M  END
> <smiles>
CC(C)(C)C(O)=O

> <DTXSID>
DTXSID8026432

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
FC(F)(F)C(F)(F)Cl

> <DTXSID>
DTXSID3026435

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   6   1   7  -1
M  END
> <smiles>
CC(C)(CO)[N+]([O-])=O

> <DTXSID>
DTXSID8026436

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
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M  END
> <smiles>
COC(C)(C)OC

> <DTXSID>
DTXSID7026441

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
  2  5  1  0
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M  END
> <smiles>
CC(CO)(CO)CO

> <DTXSID>
DTXSID2026444

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC

> <DTXSID>
DTXSID2026446

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC(CO)(CO)CO

> <DTXSID>
DTXSID2026448

$$$$

     RDKit          2D

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M  END
> <smiles>
CCO[Si](OCC)(OCC)OCC

> <DTXSID>
DTXSID6026450

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)(N=NC(C)(C)C#N)C#N

> <DTXSID>
DTXSID1026457

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)C#N

> <DTXSID>
DTXSID5026461

$$$$

     RDKit          2D

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M  END
> <smiles>
ClCC(Cl)=O

> <DTXSID>
DTXSID4026472

$$$$

     RDKit          2D

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> <smiles>
FC(F)=C(F)Cl

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DTXSID3026485

$$$$

     RDKit          2D

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> <smiles>
CC1(C)C2CCC(C2)C1=C

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DTXSID8026488

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C1=C(O)C=CC(=C1)C(C)(C)C1=CC(=C(O)C=C1)C(C)(C)C

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DTXSID2026490

$$$$

     RDKit          2D

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> <smiles>
Cl[Si](Cl)(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID2026494

$$$$

     RDKit          2D

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NNS(=O)(=O)C1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)NN)C=C1

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DTXSID7026499

$$$$

     RDKit          2D

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> <smiles>
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O

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DTXSID9026500

$$$$

     RDKit          2D

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O=C1OC(=O)C2=C3C(C=CC=C13)=CC=C2

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DTXSID4026505

$$$$

     RDKit          2D

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O=C1NC(=O)C2=C1C=CC=C2

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DTXSID3026514

$$$$

     RDKit          2D

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O=C1OC(=O)C2CCCCC12

> <DTXSID>
DTXSID8026515

$$$$

     RDKit          2D

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O=C1OC(=O)C2CC=CCC12

> <DTXSID>
DTXSID3026516

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=CC2=C(C=C1)C(O)=CC(=C2)S(O)(=O)=O

> <DTXSID>
DTXSID7026520

$$$$

     RDKit          2D

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M  END
> <smiles>
ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O

> <DTXSID>
DTXSID2026523

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC(C)(C)C1=C(O)C=CC=C1

> <DTXSID>
DTXSID2026525

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=CC=C(N)C(=C1)S(O)(=O)=O

> <DTXSID>
DTXSID7026526

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=C(Cl)C=C(N)C(=C1)S(O)(=O)=O

> <DTXSID>
DTXSID2026527

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=C(Cl)C=C(C(N)=C1)S(O)(=O)=O

> <DTXSID>
DTXSID7026528

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=CC(O)=C(C=C1)C(C)(C)C

> <DTXSID>
DTXSID2026529

$$$$

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
O=C1OC(=O)C2=CC3=C(C=C12)C(=O)OC3=O

> <DTXSID>
DTXSID1026536

$$$$

     RDKit          2D

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M  END
> <smiles>
OC[C@@H](O)[C@H]1OC(=O)C(O)=C1O

> <DTXSID>
DTXSID6026537

$$$$

     RDKit          2D

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M  END
> <smiles>
O=C1N=NNC2=C1C=CC=C2

> <DTXSID>
DTXSID5026544

$$$$

     RDKit          2D

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> <smiles>
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DTXSID5026548

$$$$

     RDKit          2D

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OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O

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DTXSID0026549

$$$$

     RDKit          2D

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OCCN(CCO)C1=CC(Cl)=CC=C1

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DTXSID4026557

$$$$

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COC1=C(NC(=O)CC(C)=O)C=CC=C1

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DTXSID9026558

$$$$

     RDKit          2D

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OC(=O)C1=CC2=C(C=CC=C2)C=C1O

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DTXSID3026560

$$$$

     RDKit          2D

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> <smiles>
CC(=O)CC(=O)NC1=C(C)C=CC=C1

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DTXSID3026562

$$$$

     RDKit          2D

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CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC

> <DTXSID>
DTXSID3026564

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C1CCC(CC1)C(=O)OC

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DTXSID3026566

$$$$

     RDKit          2D

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CC(C)N(SC1=NC2=C(S1)C=CC=C2)C(C)C

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DTXSID2026571

$$$$

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$$$$

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C1CN(CCO1)SSC1=NC2=C(S1)C=CC=C2

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$$$$

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CC[Al](Cl)CC

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$$$$

     RDKit          2D

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O=C1OCCO1

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DTXSID2026600

$$$$

     RDKit          2D

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CC(C)(C)C1=CC(=C(O)C=C1)C(C)(C)C

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DTXSID2026602

$$$$

     RDKit          2D

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CC1=CC=CC=C1NC(=N)NC1=C(C)C=CC=C1

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DTXSID2026606

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CC(=C)C(O)=O

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DTXSID2026608

$$$$

     RDKit          2D

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> <smiles>
CC(C)C(=O)OC(=O)C(C)C

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DTXSID7026609

$$$$

     RDKit          2D

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> <smiles>
CC(C)COC(=O)C(C)C

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DTXSID6026612

$$$$

     RDKit          2D

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> <smiles>
CC[Al](CC)CC

> <DTXSID>
DTXSID6026616

$$$$

     RDKit          2D

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ClS(=O)(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID1026619

$$$$

     RDKit          2D

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Cl[Si](Cl)(Cl)C1=CC=CC=C1

> <DTXSID>
DTXSID5026621

$$$$

     RDKit          2D

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CC(C)(C)C1CCC(O)CC1

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DTXSID5026623

$$$$

     RDKit          2D

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ClC(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID9026631

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CC(C)C1=CC=C(C=C1)C(C)C

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$$$$

     RDKit          2D

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> <smiles>
ClC(=O)C1=CC=C(C=C1)C(Cl)=O

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DTXSID7026653

$$$$

     RDKit          2D

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CCOC1=CC=C(C=C1)[N+]([O-])=O

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
SCC1=CC=CC=C1

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$$$$

     RDKit          2D

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> <smiles>
N#CC1=CN=CC=C1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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M  END
> <smiles>
COC1=CC=C(C)C=C1

> <DTXSID>
DTXSID9026710

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC1=CC=C(CC)C=C1

> <DTXSID>
DTXSID4026711

$$$$

     RDKit          2D

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M  END
> <smiles>
OCC1CCC(CO)CC1

> <DTXSID>
DTXSID9026712

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)CCOC(=O)C(C)=C

> <DTXSID>
DTXSID4026713

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCC(C)CO

> <DTXSID>
DTXSID9026714

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOC(=O)CCl

> <DTXSID>
DTXSID4026715

$$$$

     RDKit          2D

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M  END
> <smiles>
COC(=O)CC(C)=O

> <DTXSID>
DTXSID9026716

$$$$

     RDKit          2D

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> <smiles>
CC(C)CC(C)OC(=O)\C=C/C(=O)OC(C)CC(C)C

> <DTXSID>
DTXSID4026717

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOC(=O)CC#N

> <DTXSID>
DTXSID9026718

$$$$

     RDKit          2D

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> <smiles>
CC(C)OC(=O)OOC(=O)OC(C)C

> <DTXSID>
DTXSID3026722

$$$$

     RDKit          2D

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> <smiles>
CCCCOC(=O)\C=C/C(=O)OCCCC

> <DTXSID>
DTXSID3026724

$$$$

     RDKit          2D

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> <smiles>
CC(CCO)CCC=C(C)C

> <DTXSID>
DTXSID3026726

$$$$

     RDKit          2D

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> <smiles>
CC(C)=CCC\C(C)=C\CO

> <DTXSID>
DTXSID8026727

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID4026761

$$$$

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DTXSID4026769

$$$$

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DTXSID8026771

$$$$

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CC(O)CCO

> <DTXSID>
DTXSID8026773

$$$$

     RDKit          2D

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OC(=O)CCS

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DTXSID8026775

$$$$

     RDKit          2D

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> <smiles>
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$$$$

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$$$$

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$$$$

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DTXSID1026792

$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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CCCCS

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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COCCC#N

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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DTXSID8026935

$$$$

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$$$$

     RDKit          2D

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CC[Si](Cl)(Cl)Cl

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$$$$

     RDKit          2D

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DTXSID2026941

$$$$

     RDKit          2D

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> <smiles>
OCC(CO)(CO)CO

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DTXSID2026943

$$$$

     RDKit          2D

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> <smiles>
CC(C)=CCCC(C)(OC(C)=O)C=C

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DTXSID7026946

$$$$

     RDKit          2D

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> <smiles>
FC(F)=C(F)C(F)(F)F

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DTXSID2026949

$$$$

     RDKit          2D

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DTXSID0026961

$$$$

     RDKit          2D

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O=C(OCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID0026967

$$$$

     RDKit          2D

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CCC(C)(C)C1=CC(=C(O)C=C1)C(C)(C)CC

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DTXSID9026974

$$$$

     RDKit          2D

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CC1=CC=C(C=C1S(O)(=O)=O)[N+]([O-])=O

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DTXSID4026975

$$$$

     RDKit          2D

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DTXSID9027025

$$$$

     RDKit          2D

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> <smiles>
[Na+].C[O-]

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DTXSID8027030

$$$$

     RDKit          2D

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> <smiles>
CC(C)(N)CO

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DTXSID8027032

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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DTXSID3027037

$$$$

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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DTXSID7027047

$$$$

     RDKit          2D

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> <smiles>
[Na+].[O-][N+](=O)C1=CC(=CC=C1)S([O-])(=O)=O

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DTXSID2027048

$$$$

     RDKit          2D

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DTXSID7027049

$$$$

     RDKit          2D

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[Na+].CN(C)C([S-])=S

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$$$$

     RDKit          2D

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DTXSID6027052

$$$$

     RDKit          2D

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> <smiles>
OC1=CC2=C(C=CC=C2)C=C1

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DTXSID5027061

$$$$

     RDKit          2D

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[Co++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O

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DTXSID0027064

$$$$

     RDKit          2D

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    3.8971    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  3   1   2  10  -1  20  -1
M  END
> <smiles>
[Zn++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O

> <DTXSID>
DTXSID5027065

$$$$

     RDKit          2D

 20 18  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  CHG  2   1   1  19  -1
M  END
> <smiles>
[Na+].CCCCCCCCCCCC(=O)N(C)CC([O-])=O

> <DTXSID>
DTXSID0027066

$$$$

     RDKit          2D

 28 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -9.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -10.3923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7990  -11.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010   -9.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 25 28  2  0
M  CHG  2   1   1  26  -1
M  END
> <smiles>
[Na+].CCCCCCCC\C=C/CCCCCCCC(=O)N(C)CCS([O-])(=O)=O

> <DTXSID>
DTXSID5027067

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
M  END
> <smiles>
CCC(C)CO

> <DTXSID>
DTXSID5027069

$$$$

     RDKit          2D

 22 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    6.5000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  CHG  4   1   1   2   1  17  -1  21  -1
M  END
> <smiles>
[Na+].[Na+].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID9027073

$$$$

     RDKit          2D

 22 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    6.5000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
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   -1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  CHG  6   1   1   2   1   3   1  13  -1  17  -1  21  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].OCCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID9027075

$$$$

     RDKit          2D

 32 26  0  0  0  0  0  0  0  0999 V2000
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    3.5981    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    9.5000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.5981    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000   10.5000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8971    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
M  CHG  8   1   1   2   1   3   1   4   1   5   1   6  -1  16  -1  20  -1
M  CHG  2  27  -1  31  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID9027077

$$$$

     RDKit          2D

  8  6  0  0  0  0  0  0  0  0999 V2000
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    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
M  CHG  2   1   1   7  -1
M  END
> <smiles>
[Na+].CC(C)OC([S-])=S

> <DTXSID>
DTXSID8027084

$$$$

     RDKit          2D

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CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC

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DTXSID3027085

$$$$

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> <smiles>
[Na+].CC[O-]

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DTXSID3027089

$$$$

     RDKit          2D

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[Na+].[O-]C=O

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DTXSID2027090

$$$$

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CCOC(=O)CC(C)=O

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DTXSID2027092

$$$$

     RDKit          2D

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CCNC(=S)OC(C)C

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DTXSID7027093

$$$$

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CCCCC(CC)COC(=O)\C=C/C(=O)OCC(CC)CCCC

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DTXSID2027094

$$$$

     RDKit          2D

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> <smiles>
C=CCOC(=O)OCCOCCOC(=O)OCC=C

> <DTXSID>
DTXSID7027095

$$$$

     RDKit          2D

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CC(C)(O)C#CC(C)(C)O

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DTXSID2027096

$$$$

     RDKit          2D

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[Mg++].CC([O-])=O.CC([O-])=O

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DTXSID7027097

$$$$

     RDKit          2D

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OC(=O)CNCC(O)=O

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DTXSID2027098

$$$$

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    2.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  3   1   2  10  -1  20  -1
M  END
> <smiles>
[SnH2++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O

> <DTXSID>
DTXSID1027138

$$$$

     RDKit          2D

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  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
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  8 10  1  0
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 14 15  1  0
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 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
M  END
> <smiles>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O

> <DTXSID>
DTXSID5027140

$$$$

     RDKit          2D

 40 39  0  0  0  0  0  0  0  0999 V2000
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   10.2990    4.4462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2990   -4.4462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
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  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 14 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
M  END
> <smiles>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <DTXSID>
DTXSID0027141

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  2  4  1  0
  2  5  1  0
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  8 10  1  0
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M  END
> <smiles>
FC(F)(F)C1=CC=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID5027142

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  9 10  2  0
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M  END
> <smiles>
FC(F)(F)C1=CC(=CC=C1)N=C=O

> <DTXSID>
DTXSID0027143

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCSCC

> <DTXSID>
DTXSID5027146

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
FC(F)(Cl)Br

> <DTXSID>
DTXSID0027147

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
FC(F)(F)C(Cl)(Cl)Cl

> <DTXSID>
DTXSID5027148

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0
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M  END
> <smiles>
OC(=O)CC#N

> <DTXSID>
DTXSID0027149

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
FC(F)(F)C(F)(Cl)Cl

> <DTXSID>
DTXSID9027150

$$$$

     RDKit          2D

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M  END
> <smiles>
FC1=CC=C(Br)C=C1

> <DTXSID>
DTXSID4027153

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC(=O)OCC1=CC=CC=C1

> <DTXSID>
DTXSID9027158

$$$$

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
O=C1CCCCCO1

> <DTXSID>
DTXSID4027159

$$$$

     RDKit          2D

  4  2  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
Cl.CNC

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DTXSID8027163

$$$$

     RDKit          2D

  8  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
NC(N)=N.O[N+]([O-])=O

> <DTXSID>
DTXSID3027164

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC=C(C)C

> <DTXSID>
DTXSID8027165

$$$$

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <DTXSID>
DTXSID8027169

$$$$

     RDKit          2D

 14 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O

> <DTXSID>
DTXSID7027170

$$$$

     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC1CCCC2=C1C=CC=C2

> <DTXSID>
DTXSID7027174

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
COC(C)OC

> <DTXSID>
DTXSID7027178

$$$$

     RDKit          2D

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> <smiles>
O.O.O.[Ce+3].[Ce+3].CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O.CC([O-])=O

> <DTXSID>
DTXSID2027179

$$$$

     RDKit          2D

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M  END
> <smiles>
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1

> <DTXSID>
DTXSID6027183

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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CC(C)(O)CCCC(=C)C=C

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$$$$

     RDKit          2D

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[Ca++].[O-]C=O.[O-]C=O

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$$$$

     RDKit          2D

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$$$$

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CC(C)O[Ti](OC(C)C)(OC(C)C)OC(C)C

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DTXSID5027196

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C(C)O

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DTXSID0027197

$$$$

     RDKit          2D

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CN1C(=O)C2=C(C=CC=C2)C1=O

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DTXSID5027198

$$$$

     RDKit          2D

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C1=CC(=CC=N1)C1=CC=NC=C1

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DTXSID2027200

$$$$

     RDKit          2D

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> <smiles>
CCC(=O)OC

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DTXSID7027201

$$$$

     RDKit          2D

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> <smiles>
[Al+3].CC(C)[O-].CC(C)[O-].CC(C)[O-]

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DTXSID2027202

$$$$

     RDKit          2D

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CN=C=S

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DTXSID2027204

$$$$

     RDKit          2D

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DTXSID7027205

$$$$

     RDKit          2D

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CC(C)=CCO

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DTXSID2027206

$$$$

     RDKit          2D

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M  END
> <smiles>
[Mg++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O

> <DTXSID>
DTXSID2027208

$$$$

     RDKit          2D

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M  END
> <smiles>
[Zn++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O

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DTXSID7027209

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)(C)C=C

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DTXSID1027211

$$$$

     RDKit          2D

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M  END
> <smiles>
CC[Al](Cl)Cl

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DTXSID6027212

$$$$

     RDKit          2D

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M  END
> <smiles>
[Ca++].[O-]C(=O)C([O-])=O

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DTXSID6027214

$$$$

     RDKit          2D

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> <smiles>
CCC1=CC=CC(CC)=C1N

> <DTXSID>
DTXSID6027218

$$$$

     RDKit          2D

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> <smiles>
CC(C)=C1CCC(C)=CC1

> <DTXSID>
DTXSID0027222

$$$$

     RDKit          2D

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> <smiles>
CCCCOC(=O)CC

> <DTXSID>
DTXSID5027223

$$$$

     RDKit          2D

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M  END
> <smiles>
C\C=C/C

> <DTXSID>
DTXSID0027224

$$$$

     RDKit          2D

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> <smiles>
C=CCCC#N

> <DTXSID>
DTXSID0027228

$$$$

     RDKit          2D

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> <smiles>
Cl.CN(C)C

> <DTXSID>
DTXSID5027229

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

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[C-]#[O+]

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$$$$

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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M  END
> <smiles>
CCOCCC(=O)OCC

> <DTXSID>
DTXSID0027309

$$$$

     RDKit          2D

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> <smiles>
ClC\C=C/CCl

> <DTXSID>
DTXSID3027405

$$$$

     RDKit          2D

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> <smiles>
CCCC[Sn](=O)CCCC

> <DTXSID>
DTXSID4027315

$$$$

     RDKit          2D

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> <smiles>
[Na+].CCCCCCCCCCCCCCCCCC([O-])=O

> <DTXSID>
DTXSID9027318

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=C(N)C=CC=C1N

> <DTXSID>
DTXSID4027319

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[O-]C1=CC=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID3027320

$$$$

     RDKit          2D

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M  END
> <smiles>
[O-][N+](=O)C1=CC=C(NC2=CC=CC=C2)C=C1

> <DTXSID>
DTXSID8027323

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <DTXSID>
DTXSID8027325

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].OCS([O-])(=O)=O

> <DTXSID>
DTXSID3027328

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCC=C

> <DTXSID>
DTXSID8027329

$$$$

     RDKit          2D

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> <smiles>
CCO[Si](CCCN)(OCC)OCC

> <DTXSID>
DTXSID2027333

$$$$

     RDKit          2D

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> <smiles>
CCO[Si](CCC#N)(OCC)OCC

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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CC(C)(C)C1=CC=C(C=O)C=C1

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$$$$

     RDKit          2D

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DTXSID1027344

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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CCP(Cl)(Cl)=S

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DTXSID6027347

$$$$

     RDKit          2D

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CCCCCCCCCCCl

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DTXSID5027352

$$$$

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DTXSID5027354

$$$$

     RDKit          2D

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M  END
> <smiles>
C[SiH](C)Cl

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DTXSID0027355

$$$$

     RDKit          2D

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> <smiles>
COCCO[Si](OCCOC)(OCCOC)C=C

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DTXSID5027356

$$$$

     RDKit          2D

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M  END
> <smiles>
[Ba++].OC1=C(N=NC2=C(C3=C(C=CC=C3)C=C2)S([O-])(=O)=O)C2=C(C=CC=C2)C=C1.OC1=C(N=NC2=C(C3=C(C=CC=C3)C=C2)S([O-])(=O)=O)C2=C(C=CC=C2)C=C1

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DTXSID0027359

$$$$

     RDKit          2D

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M  END
> <smiles>
[NH4+].NC([O-])=O

> <DTXSID>
DTXSID9027360

$$$$

     RDKit          2D

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> <smiles>
CC(C)(CO)COC(=O)C(C)(C)CO

> <DTXSID>
DTXSID4027361

$$$$

     RDKit          2D

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> <smiles>
CO[Si](C)(OC)OC

> <DTXSID>
DTXSID3027370

$$$$

     RDKit          2D

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> <smiles>
CC1C(C)(C)C2=CC3=C(C=C2C1(C)C)C(C)COC3

> <DTXSID>
DTXSID8027373

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID0027438

$$$$

     RDKit          2D

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ClC1=NC(=C(Cl)C=C1)C(Cl)(Cl)Cl

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DTXSID5027439

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID4027442

$$$$

     RDKit          2D

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CCCCOCNC(=O)C=C

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$$$$

     RDKit          2D

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    1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  4  1  0
M  CHG  2   1   1   7  -1
M  END
> <smiles>
[Na+].COC1=C(C([O-])=O)C(Cl)=CC=C1Cl

> <DTXSID>
DTXSID8027450

$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END
> <smiles>
CN(C)C(=O)CC(C)=O

> <DTXSID>
DTXSID8027454

$$$$

     RDKit          2D

 38 38  0  0  0  0  0  0  0  0999 V2000
   26.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
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 18 19  1  0
 19 20  1  0
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 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 26 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 30 24  1  0
M  END
> <smiles>
CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <DTXSID>
DTXSID8027456

$$$$

     RDKit          2D

 35 32  0  0  0  0  0  0  0  0999 V2000
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    3.8971    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9904    3.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2404    4.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2894    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2894    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5885    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9904    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9904    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
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 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
M  CHG  3   1   2  10  -1  27  -1
M  END
> <smiles>
[Zn++].CC(C)CC(C)OP([S-])(=S)OC(C)CC(C)C.CC(C)CC(C)OP([S-])(=S)OC(C)CC(C)C

> <DTXSID>
DTXSID2027460

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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M  END
> <smiles>
NNC(=S)NN

> <DTXSID>
DTXSID7027461

$$$$

     RDKit          2D

 25 23  0  0  0  0  0  0  0  0999 V2000
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   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  3  5  1  0
  5  6  1  0
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  6  8  1  0
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 11 12  1  0
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 13 14  2  0
 13 15  1  0
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 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 12 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
M  CHG  2   1   1  23  -1
M  END
> <smiles>
[Na+].CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S([O-])(=O)=O

> <DTXSID>
DTXSID7027465

$$$$

     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
O=C(OCC1CCC2OC2C1)C1CCC2OC2C1

> <DTXSID>
DTXSID2027466

$$$$

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC1=CC(Cl)=C(Cl)N=C1Cl

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DTXSID7027467

$$$$

     RDKit          2D

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M  END
> <smiles>
ClCC(Cl)C(Cl)=C

> <DTXSID>
DTXSID6027474

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

> <DTXSID>
DTXSID1027479

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].CC(C)(C1=CC=C([O-])C=C1)C1=CC=C([O-])C=C1

> <DTXSID>
DTXSID0027480

$$$$

     RDKit          2D

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M  END
> <smiles>
CO[SiH](OC)OC

> <DTXSID>
DTXSID0027482

$$$$

     RDKit          2D

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M  END
> <smiles>
COP(Cl)(=S)OC

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DTXSID0027486

$$$$

     RDKit          2D

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> <smiles>
CCOP(Cl)(=S)OCC

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DTXSID5027487

$$$$

     RDKit          2D

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> <smiles>
CO[Si](CCCOCC1CO1)(OC)OC

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DTXSID5027489

$$$$

     RDKit          2D

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M  END
> <smiles>
CO[Si](CCCCl)(OC)OC

> <DTXSID>
DTXSID4027490

$$$$

     RDKit          2D

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> <smiles>
O=C(OCC1CCC=CC1)C1CCC=CC1

> <DTXSID>
DTXSID9027493

$$$$

     RDKit          2D

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> <smiles>
CC1=C(N)C(N)=CC=C1

> <DTXSID>
DTXSID4027494

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[O-]C(=O)COC1=C(Cl)C=C(Cl)C=C1

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DTXSID4027496

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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> <smiles>
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DTXSID5027516

$$$$

     RDKit          2D

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[Na+].CCCCCCCCCCCCOCCOCCOS([O-])(=O)=O

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DTXSID0027519

$$$$

     RDKit          2D

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> <smiles>
BrC1=CC=CC(C=O)=C1

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DTXSID4027521

$$$$

     RDKit          2D

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CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

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DTXSID9027522

$$$$

     RDKit          2D

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> <smiles>
[Ca++].CCCCCCC(O)CCCCCCCCCCC([O-])=O.CCCCCCC(O)CCCCCCCCCCC([O-])=O

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DTXSID9027524

$$$$

     RDKit          2D

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> <smiles>
BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br

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DTXSID4027527

$$$$

     RDKit          2D

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CSCCC=O

> <DTXSID>
DTXSID9027528

$$$$

     RDKit          2D

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CC(C)(C)C(Cl)=O

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DTXSID4027529

$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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DTXSID7027540

$$$$

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M  CHG  8   1   1   2   1   3  -1   4   1  19  -1  22   1  23  -1  28  -1
M  END
> <smiles>
[Na+].[Na+].[O-][N+](=O)C1=CC=C(C=CC2=CC=C(C=C2S([O-])(=O)=O)[N+]([O-])=O)C(=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID7027542

$$$$

     RDKit          2D

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> <smiles>
CCN(O)CC

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DTXSID2027543

$$$$

     RDKit          2D

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> <smiles>
CC=CC(O)=O

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DTXSID7027544

$$$$

     RDKit          2D

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> <smiles>
CC(=C)C1=CC(=CC=C1)C(C)=C

> <DTXSID>
DTXSID7027546

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCCCCCCCCCCCCCCCOP1OCC2(CO1)COP(OCCCCCCCCCCCCCCCCCC)OC2

> <DTXSID>
DTXSID2027549

$$$$

     RDKit          2D

  6  4  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]C(=O)CCl

> <DTXSID>
DTXSID1027550

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].COC(=O)C1=CC(=CC(=C1)C(=O)OC)S([O-])(=O)=O

> <DTXSID>
DTXSID6027551

$$$$

     RDKit          2D

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M  END
> <smiles>
O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O

> <DTXSID>
DTXSID6027555

$$$$

     RDKit          2D

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M  END
> <smiles>
[Ca++].CCC([O-])=O.CCC([O-])=O

> <DTXSID>
DTXSID1027556

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(C=C1)S(=O)(=O)N=C=O

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DTXSID1027558

$$$$

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M  END
> <smiles>
CCCCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC

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DTXSID6027559

$$$$

     RDKit          2D

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> <smiles>
COC(=O)CCSCCC(=O)OC

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DTXSID0027561

$$$$

     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
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  8 10  2  0
  5 11  1  0
 11 12  1  0
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M  END
> <smiles>
CC(=O)O[Si](C)(OC(C)=O)OC(C)=O

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DTXSID0027565

$$$$

     RDKit          2D

 43 40  0  0  0  0  0  0  0  0999 V2000
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 40 41  1  0
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M  CHG  3   1   2  12  -1  33  -1
M  END
> <smiles>
[Zn++].CCCCC(CC)COP([S-])(=S)OCC(CC)CCCC.CCCCC(CC)COP([S-])(=S)OCC(CC)CCCC

> <DTXSID>
DTXSID5027566

$$$$

     RDKit          2D

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> <smiles>
CC(C)(CCl)C(Cl)=O

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DTXSID0027567

$$$$

     RDKit          2D

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> <smiles>
COC1CCC=CO1

> <DTXSID>
DTXSID9027570

$$$$

     RDKit          2D

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COCO

> <DTXSID>
DTXSID4027571

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCC(C)(N)C#N

> <DTXSID>
DTXSID9027572

$$$$

     RDKit          2D

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     RDKit          2D

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DTXSID3027588

$$$$

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ClC1=CC=C(C=C1)C(Cl)(Cl)Cl

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$$$$

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> <smiles>
[Ca++].CC1=CC(=C(C=C1)N=NC1=C(O)C(=CC2=C1C=CC=C2)C([O-])=O)S([O-])(=O)=O

> <DTXSID>
DTXSID7027594

$$$$

     RDKit          2D

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> <smiles>
COCCCN

> <DTXSID>
DTXSID7027596

$$$$

     RDKit          2D

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> <smiles>
CC(C)OB(OC(C)C)OC(C)C

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DTXSID7027598

$$$$

     RDKit          2D

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> <smiles>
[NH4+].[O-]C(=O)CS

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DTXSID2027599

$$$$

     RDKit          2D

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> <smiles>
[Na+].NC1=CC(=CC2=C1C(O)=CC(=C2)S(O)(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID4027600

$$$$

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> <smiles>
CC(=O)C(\N=N\C1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(C=C1)\N=N\C(C(C)=O)C(=O)NC1=C(C)C=CC=C1)C(=O)NC1=C(C)C=CC=C1

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DTXSID9027601

$$$$

     RDKit          2D

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> <smiles>
N#CCN(CCN(CC#N)CC#N)CC#N

> <DTXSID>
DTXSID9027603

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)C1=CC(O)=C(C=C1)C(=O)C1=C(C=CC=C1)C(O)=O

> <DTXSID>
DTXSID4027604

$$$$

     RDKit          2D

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> <smiles>
CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1

> <DTXSID>
DTXSID4027608

$$$$

     RDKit          2D

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OC(=O)CN(CC(O)=O)CP(O)(O)=O

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DTXSID3027611

$$$$

     RDKit          2D

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> <smiles>
CC(C)C(NC(N)=O)NC(N)=O

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DTXSID8027614

$$$$

     RDKit          2D

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> <smiles>
CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl

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DTXSID3027615

$$$$

     RDKit          2D

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> <smiles>
CC(C1=CC=CC=C1)C1=CC=C(C)C(C)=C1

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DTXSID8027616

$$$$

     RDKit          2D

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COC(=O)C1CC(=O)C(CC1=O)C(=O)OC

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DTXSID3027617

$$$$

     RDKit          2D

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> <smiles>
ClCCOP(=O)(CCCl)OCCCl

> <DTXSID>
DTXSID8027618

$$$$

     RDKit          2D

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OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O

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DTXSID2027624

$$$$

     RDKit          2D

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DTXSID7027627

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CC(C)C(OC(=O)C(C)C)C(C)(C)COC(=O)C(C)C

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DTXSID1027635

$$$$

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[Ba++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O

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DTXSID1027637

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OC(CC(O)=O)C(O)=O

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DTXSID0027640

$$$$

     RDKit          2D

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DTXSID5027641

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[Ca++].CC1=CC(=C(C=C1Cl)N=NC1=C(O)C(=CC2=C1C=CC=C2)C([O-])=O)S([O-])(=O)=O

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DTXSID0027642

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CCCCCCCC\C=C/CCCCCCCCNCCCN

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DTXSID0027644

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CCCCCCCCCCN(C)CCCCCCCCCC

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> <smiles>
CC(=C)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C

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DTXSID9027653

$$$$

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> <smiles>
[Ba++].CC1=CC(=C(C=C1Cl)\N=N\C1=C(O)C(=CC2=C1C=CC=C2)C([O-])=O)S([O-])(=O)=O

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DTXSID4027654

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> <smiles>
[Li+].CCCCCCC(O)CCCCCCCCCCC([O-])=O

> <DTXSID>
DTXSID9027655

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)COC(=O)CS

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DTXSID4027656

$$$$

     RDKit          2D

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CCCCCCCCCC1=CC(C)=CC(CC2=C(O)C(CCCCCCCCC)=CC(C)=C2)=C1O

> <DTXSID>
DTXSID9027657

$$$$

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CC(C)(C1=CC=CC=C1)C1=CC=C(NC2=CC=C(C=C2)C(C)(C)C2=CC=CC=C2)C=C1

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DTXSID0027721

$$$$

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M  CHG  2  25  -1  27  -1
M  END
> <smiles>
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Mg++].[Al+3].[Al+3].[O-]C([O-])=O

> <DTXSID>
DTXSID9027730

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCO[Si](O)=O

> <DTXSID>
DTXSID4027731

$$$$

     RDKit          2D

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M  END
> <smiles>
[Mn+].[C-]#[O+].[C-]#[O+].[C-]#[O+].CC1C=C[C-]=C1

> <DTXSID>
DTXSID9027738

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].O[B-](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID4027739

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)OC1=CC=C(C=C1)C#N

> <DTXSID>
DTXSID8027741

$$$$

     RDKit          2D

 11  5  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8   2  -1   3   1   4  -1   5   1   6  -1   7   1   8  -1   9   1
M  CHG  2  10  -1  11   1
M  END
> <smiles>
[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]

> <DTXSID>
DTXSID3027746

$$$$

     RDKit          2D

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> <smiles>
CCC(C)(\N=N\C(C)(CC)C#N)C#N

> <DTXSID>
DTXSID8027747

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC(C)(C)C(=O)CCl

> <DTXSID>
DTXSID8027749

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl

> <DTXSID>
DTXSID7027750

$$$$

     RDKit          2D

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> <smiles>
CS\C(C)=N\O

> <DTXSID>
DTXSID7027754

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 13 14  2  0
  7 15  2  0
 15  3  1  0
 14  9  1  0
M  END
> <smiles>
OCC1=CC=CC(OC2=CC=CC=C2)=C1

> <DTXSID>
DTXSID7027756

$$$$

     RDKit          2D

 62 65  0  0  0  0  0  0  0  0999 V2000
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   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
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 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 21 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 43 46  2  0
 15 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 49 52  2  0
 10 53  2  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
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 54 62  2  0
 62  8  1  0
 48 12  1  0
 61 56  1  0
 42 18  1  0
 35 23  1  0
 32 27  1  0
M  CHG  4   1   1   2   1  44  -1  50  -1
M  END
> <smiles>
[Na+].[Na+].CN(CCO)C1=NC(NC2=CC=C(C=CC3=CC=C(NC4=NC(NC5=CC=CC=C5)=NC(=N4)N(C)CCO)C=C3S([O-])(=O)=O)C(=C2)S([O-])(=O)=O)=NC(NC2=CC=CC=C2)=N1

> <DTXSID>
DTXSID2027757

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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    4.2990    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
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M  END
> <smiles>
CC(C)C(C)(N)C#N

> <DTXSID>
DTXSID2027759

$$$$

     RDKit          2D

 11  8  0  0  0  0  0  0  0  0999 V2000
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    2.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
M  CHG  3   1   2   2  -1   7  -1
M  END
> <smiles>
[Zn++].[O-]C(=O)C=C.[O-]C(=O)C=C

> <DTXSID>
DTXSID1027768

$$$$

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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  5  6  1  0
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  2  9  1  0
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M  END
> <smiles>
CC(C)(CS(O)(=O)=O)NC(=O)C=C

> <DTXSID>
DTXSID5027770

$$$$

     RDKit          2D

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  3  4  1  0
  2  5  1  0
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M  END
> <smiles>
CC(CN)CCCN

> <DTXSID>
DTXSID5027772

$$$$

     RDKit          2D

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  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  3 10  1  0
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  3 16  1  0
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 18 19  2  0
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M  END
> <smiles>
CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C

> <DTXSID>
DTXSID0027773

$$$$

     RDKit          2D

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  4  5  2  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 15 16  1  0
 16 17  1  0
 16 18  2  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  CHG  6   1   1   2   3   3  -1  13  -1  17  -1  21  -1
M  END
> <smiles>
[Na+].[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID5027774

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
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 33 39  1  0
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 41 42  1  0
 42 43  1  0
M  END
> <smiles>
CCCCCN(CCCCC)C(=S)S[Sb](SC(=S)N(CCCCC)CCCCC)SC(=S)N(CCCCC)CCCCC

> <DTXSID>
DTXSID5027776

$$$$

     RDKit          2D

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M  CHG  4   1   1   2   1   3  -1  62  -1
M  END
> <smiles>
[Na+].[Na+].[O-]S(=O)(=O)C1=CC(NC2=NC(NC3=CC=CC=C3)=NC(=N2)N2CCOCC2)=CC=C1C=CC1=CC=C(NC2=NC(NC3=CC=CC=C3)=NC(=N2)N2CCOCC2)C=C1S([O-])(=O)=O

> <DTXSID>
DTXSID0027777

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCC(CC)COC(=O)OOC(=O)OCC(CC)CCCC

> <DTXSID>
DTXSID5027778

$$$$

     RDKit          2D

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> <smiles>
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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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CCNCC(C)=C

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DTXSID3027798

$$$$

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CCCCCCCCCCOC1CCS(=O)(=O)C1

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DTXSID0027800

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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CC(C)(N)C#N

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$$$$

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$$$$

     RDKit          2D

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> <smiles>
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DTXSID4027816

$$$$

     RDKit          2D

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CC(=O)OCCN(CCC#N)C1=CC=CC=C1

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DTXSID4027818

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C(=O)C(Cl)Cl

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DTXSID8027822

$$$$

     RDKit          2D

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> <smiles>
CC\C(C)=N\O[Si](C)(O\N=C(/C)CC)O\N=C(/C)CC

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DTXSID3027823

$$$$

     RDKit          2D

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> <smiles>
[Na+].[O-]S(=O)(=O)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1

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DTXSID8027826

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)COC(Cl)=O

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DTXSID2027832

$$$$

     RDKit          2D

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> <smiles>
CCC1=CC=CC(C)=C1N

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DTXSID7027833

$$$$

     RDKit          2D

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$$$$

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CC\C=C/C#N

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DTXSID2027884

$$$$

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CCC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C(=C1)C(C)(C)CC

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$$$$

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> <smiles>
CCCCC(CC)COC(=O)C1=C(Br)C(Br)=C(Br)C(Br)=C1C(=O)OCC(CC)CCCC

> <DTXSID>
DTXSID7027887

$$$$

     RDKit          2D

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> <smiles>
[Na+].COP([S-])(=S)OC

> <DTXSID>
DTXSID1027897

$$$$

     RDKit          2D

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> <smiles>
[Zn++].CCCCC(CC)COP([S-])(=S)OCC(C)C.CCCCC(CC)COP([S-])(=S)OCC(C)C

> <DTXSID>
DTXSID3027906

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C1=CC(=C(OP2OCC3(CO2)COP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3)C=C1)C(C)(C)C

> <DTXSID>
DTXSID2027911

$$$$

     RDKit          2D

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> <smiles>
CCCCN(CCCC)CCCCCCN(CCCC)CCCC

> <DTXSID>
DTXSID1027920

$$$$

     RDKit          2D

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CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID6027921

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)CO[N+]([O-])=O

> <DTXSID>
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$$$$

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> <smiles>
CC(C)(C)C1=CC(CN2C(=O)N(CC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C(=O)N(CC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)C2=O)=CC(=C1O)C(C)(C)C

> <DTXSID>
DTXSID0027935

$$$$

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> <DTXSID>
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$$$$

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M  END
> <smiles>
CC(C)(C)C1=CC(CCC(=O)NNC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

> <DTXSID>
DTXSID6027979

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)(C)C1=CC(CCC(=O)OCCCCCCOC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

> <DTXSID>
DTXSID0027985

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)C1=CC2=C(C=C1)C1(OC(=O)C3=C1C=CC=C3)C1=C(O2)C=C(C)C(NC2=C(C)C=C(C)C=C2)=C1

> <DTXSID>
DTXSID0027989

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC(Cl)C(=O)N(CC=C)CC=C

> <DTXSID>
DTXSID4027997

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O

> <DTXSID>
DTXSID4027999

$$$$

     RDKit          2D

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M  END
> <smiles>
ClCCOP(=O)(OCCCl)OCC(CCl)(CCl)COP(=O)(OCCCl)OCCCl

> <DTXSID>
DTXSID8028000

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C1=CC=C(OC2=CC3=C(C=C2)C(=O)OC3=O)C=C1)C1=CC=C(OC2=CC3=C(C=C2)C(=O)OC3=O)C=C1

> <DTXSID>
DTXSID3028001

$$$$

     RDKit          2D

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> <smiles>
O=CC1=CC(OC2=CC=CC=C2)=CC=C1

> <DTXSID>
DTXSID3028005

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(=C(O)C(C)=C1CN1C(=O)N(CC2=C(C)C(O)=C(C=C2C)C(C)(C)C)C(=O)N(CC2=C(C)C(O)=C(C=C2C)C(C)(C)C)C1=O)C(C)(C)C

> <DTXSID>
DTXSID8028008

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID7028011

$$$$

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> <smiles>
CN1C(=O)C2=C(C=C(C=C2)[N+]([O-])=O)C1=O

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DTXSID7028013

$$$$

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CC(COC(C)COC(=O)C=C)OCC(C)OC(=O)C=C

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DTXSID7028015

$$$$

     RDKit          2D

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CC(=O)OC1=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=CC=C1

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DTXSID7028019

$$$$

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BrCC1=CC=CC(OC2=CC=CC=C2)=C1

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DTXSID6028022

$$$$

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> <smiles>
[Na+].OC(COCC=C)CS([O-])(=O)=O

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DTXSID6028028

$$$$

     RDKit          2D

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CC1(C)CC(CC(C)(C)N1)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1

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DTXSID0028030

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CCCCNC(=O)OCC#CI

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CCCCC(CC)COC(=O)CS[Sn](C)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC

> <DTXSID>
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$$$$

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> <smiles>
CCCCC(CC)COC(=O)CS[Sn](C)(C)SCC(=O)OCC(CC)CCCC

> <DTXSID>
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$$$$

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> <smiles>
[Na+].[Na+].[Na+].OS(=O)(=O)C1=CC2=C(\N=N/C3=C(O[Cr-3]4(OC5=C(\N=N/C6=C(O4)C=C(C4=C6CC=CC4[N+]([O-])=O)S(O)(=O)=O)C4=C(CC=CC4)C=C5)O2)C=CC2=C3CC=CC2)C2=C1C(C=CC2)[N+]([O-])=O

> <DTXSID>
DTXSID9028045

$$$$

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> <smiles>
[Ca++].CCCCCCCCCC1=CC2=C(C=CC=C2)C(=C1CCCCCCCCC)S([O-])(=O)=O.CCCCCCCCCC1=CC2=C(C=CC=C2)C(=C1CCCCCCCCC)S([O-])(=O)=O

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DTXSID4028046

$$$$

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DTXSID8028050

$$$$

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COC(=O)C1C(C=C(Cl)Cl)C1(C)C

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CCN(CC#N)C1=CC(C)=CC=C1

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DTXSID9028120

$$$$

     RDKit          2D

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DTXSID4028121

$$$$

     RDKit          2D

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COC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)Cl

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DTXSID9028126

$$$$

     RDKit          2D

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CC(C)(C)C(=O)CCC1=CC=C(Cl)C=C1

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DTXSID7028300

$$$$

     RDKit          2D

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CCCCCCCC\C=C/CCCCCCCC(=O)OCC(C)(C)CO

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DTXSID2028355

$$$$

     RDKit          2D

 34 33  0  0  0  0  0  0  0  0999 V2000
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CC(O)C(O)=O.CCCCC(CC)COC(=O)NC1=CC=C(C)C(NC(=O)OCCN(C)C)=C1

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DTXSID3028421

$$$$

     RDKit          2D

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> <smiles>
[Zn++].CCC(C)OP([S-])(=S)OC(C)CC(C)C.CCC(C)OP([S-])(=S)OC(C)CC(C)C

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DTXSID1028813

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CC)(CO)CO

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DTXSID3028970

$$$$

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DTXSID2028985

$$$$

     RDKit          2D

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DTXSID6028995

$$$$

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$$$$

     RDKit          2D

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CCC(C)(O)CCCC(C)C

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$$$$

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$$$$

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$$$$

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CC1=CC(C)=C(C)C=C1C

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$$$$

     RDKit          2D

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$$$$

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$$$$

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DTXSID5029138

$$$$

     RDKit          2D

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CC(=O)OOC(C)(C)C

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DTXSID9029142

$$$$

     RDKit          2D

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CCCC(C)C

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$$$$

     RDKit          2D

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> <smiles>
COC(=O)CC(=O)OC

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DTXSID4029145

$$$$

     RDKit          2D

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CN1CCOCC1

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DTXSID9029146

$$$$

     RDKit          2D

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> <smiles>
CCC(N)(CO)CO

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DTXSID3029150

$$$$

     RDKit          2D

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O=C(OCC1=CC=CC=C1)C1=CC=CC=C1

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DTXSID8029153

$$$$

     RDKit          2D

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O=C1CCCC1

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DTXSID3029154

$$$$

     RDKit          2D

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CCCCCC(C=O)=CC1=CC=CC=C1

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DTXSID8029157

$$$$

     RDKit          2D

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> <smiles>
CC(C)CC(C)CC(O)CC(C)C

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DTXSID8029159

$$$$

     RDKit          2D

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> <smiles>
CC1(C)N(Cl)C(=O)N(Br)C1=O

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DTXSID7029162

$$$$

     RDKit          2D

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[Na+].CC(C)COC(=O)CC(C(=O)OCC(C)C)S([O-])(=O)=O

> <DTXSID>
DTXSID7029164

$$$$

     RDKit          2D

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> <smiles>
[Na+].CNC([S-])=S

> <DTXSID>
DTXSID2029167

$$$$

     RDKit          2D

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DTXSID7029168

$$$$

     RDKit          2D

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> <smiles>
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$$$$

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$$$$

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$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C(Cl)=O

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$$$$

     RDKit          2D

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> <smiles>
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DTXSID6029177

$$$$

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$$$$

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> <smiles>
CC(C)(C)C

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DTXSID6029179

$$$$

     RDKit          2D

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> <smiles>
CC(C)CC(O)=O

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DTXSID5029182

$$$$

     RDKit          2D

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> <smiles>
C1CCOCOC1

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DTXSID0029183

$$$$

     RDKit          2D

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NC(N)=N.NC(N)=N.OC(O)=O

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DTXSID0029189

$$$$

     RDKit          2D

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S=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1

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DTXSID4029191

$$$$

     RDKit          2D

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> <smiles>
COC(=O)OC

> <DTXSID>
DTXSID9029192

$$$$

     RDKit          2D

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CCC1=CC=C(C)C=C1

> <DTXSID>
DTXSID9029194

$$$$

     RDKit          2D

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DTXSID9029198

$$$$

     RDKit          2D

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DTXSID0029216

$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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CC(CO)CO

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DTXSID3029231

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[Na+].[Na+].[Na+].[Na+].[Na+].OP([O-])(=O)CN(CP([O-])([O-])=O)CP([O-])([O-])=O

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     RDKit          2D

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DTXSID3029233

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     RDKit          2D

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> <smiles>
CC(CCC=C(C)C)C=C

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DTXSID8029234

$$$$

     RDKit          2D

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> <smiles>
CO[Si](CCCOC(=O)C(C)=C)(OC)OC

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DTXSID3029237

$$$$

     RDKit          2D

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> <smiles>
CO[Si](OC)(OC)C=C

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DTXSID2029240

$$$$

     RDKit          2D

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CCOP(=O)(CN(CCO)CCO)OCC

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DTXSID2029242

$$$$

     RDKit          2D

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CCOC1=C(NC(=O)C2=CC3=C(C=CC=C3)C(N=NC3=CC=C(C=C3)C(N)=O)=C2O)C=CC=C1

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$$$$

     RDKit          2D

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C1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

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OCCN1CCNC1=O

> <DTXSID>
DTXSID0029260

$$$$

     RDKit          2D

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> <smiles>
CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <DTXSID>
DTXSID0029262

$$$$

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> <smiles>
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> <DTXSID>
DTXSID0029264

$$$$

     RDKit          2D

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> <smiles>
COC1=CC(NC(=O)CC(C)=O)=C(OC)C=C1Cl

> <DTXSID>
DTXSID5029265

$$$$

     RDKit          2D

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CCO[Si](CCCCl)(OCC)OCC

> <DTXSID>
DTXSID5029267

$$$$

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$$$$

     RDKit          2D

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> <smiles>
CCCCCCCC[Si](Cl)(Cl)Cl

> <DTXSID>
DTXSID5029269

$$$$

     RDKit          2D

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> <smiles>
CC(=O)OC1CC2CC1C1CC=CC21

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DTXSID4029270

$$$$

     RDKit          2D

 32 38  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CN1C(=O)C2=CC=C3C4=C5C(=CC=C6C(=O)N(C)C(=O)C(C=C4)=C56)C4=C3C2=C(C=C4)C1=O

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DTXSID9029273

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].NC1=C(C=C(Br)C2=C1C(=O)C1=C(C=CC=C1)C2=O)S([O-])(=O)=O

> <DTXSID>
DTXSID9029277

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].OC(=O)C1=CC(=CC(=C1)C(O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID9029279

$$$$

     RDKit          2D

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M  END
> <smiles>
[Sb+3].CC([O-])=O.CC([O-])=O.CC([O-])=O

> <DTXSID>
DTXSID3029283

$$$$

     RDKit          2D

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> <smiles>
CC1(C)CC(=O)CC(C)(C1)C#N

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DTXSID8029284

$$$$

     RDKit          2D

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> <smiles>
N#CCN(CC#N)CC#N

> <DTXSID>
DTXSID3029285

$$$$

     RDKit          2D

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> <smiles>
C[N+]1([O-])CCOCC1

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DTXSID3029287

$$$$

     RDKit          2D

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CCC12COCN1COC2

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DTXSID3029289

$$$$

     RDKit          2D

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DTXSID4029301

$$$$

     RDKit          2D

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CCCCCC(CO)CCC

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DTXSID9029302

$$$$

     RDKit          2D

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OC(=O)C1=CC2=C(C=C1)C=C(O)C=C2

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DTXSID3029312

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCC(C)CCCCCCCCC=C

> <DTXSID>
DTXSID3029314

$$$$

     RDKit          2D

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> <smiles>
CCC(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

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DTXSID8029315

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C

> <DTXSID>
DTXSID7029320

$$$$

     RDKit          2D

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CCCCCC1C(CC(=O)OC)CCC1=O

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DTXSID2029325

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].CCCCCCCCCCCCOP(O)([O-])=O

> <DTXSID>
DTXSID8029361

$$$$

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M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].CC(O)CN(CC(C)O)C1=NC(NC2=CC(=C(C=CC3=C(C=C(NC4=NC(=NC(NC5=CC=C(C=C5)S([O-])(=O)=O)=N4)N(CC(C)O)CC(C)O)C=C3)S([O-])(=O)=O)C=C2)S([O-])(=O)=O)=NC(NC2=CC=C(C=C2)S([O-])(=O)=O)=N1

> <DTXSID>
DTXSID0029397

$$$$

     RDKit          2D

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> <smiles>
OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O

> <DTXSID>
DTXSID0029559

$$$$

     RDKit          2D

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> <smiles>
CC1COC2=C(C=CC=C2)N1C(=O)C(Cl)Cl

> <DTXSID>
DTXSID3029572

$$$$

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> <smiles>
[NH4+].[Fe+3].[O-]C(=O)CN(CCCN(C([O-])=O)C([O-])=O)C([O-])=O

> <DTXSID>
DTXSID8029573

$$$$

     RDKit          2D

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M  END
> <smiles>
O=C(OCCOCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID7029611

$$$$

     RDKit          2D

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M  END
> <smiles>
N1C=CN=C1

> <DTXSID>
DTXSID2029616

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O

> <DTXSID>
DTXSID7029617

$$$$

     RDKit          2D

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M  CHG  3   1   2  13  -1  26  -1
M  END
> <smiles>
[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O

> <DTXSID>
DTXSID2029618

$$$$

     RDKit          2D

  4  2  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  3  0
M  CHG  2   1   1   2  -1
M  END
> <smiles>
[K+].[S-]C#N

> <DTXSID>
DTXSID7029619

$$$$

     RDKit          2D

  6  3  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <smiles>
[Na+].[Na+].[O-]C([O-])=O

> <DTXSID>
DTXSID1029621

$$$$

     RDKit          2D

  5  3  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
  3  5  2  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <smiles>
[Ba++].[O-]C([O-])=O

> <DTXSID>
DTXSID1029623

$$$$

     RDKit          2D

  4  2  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  2  0
M  CHG  2   1   1   2  -1
M  END
> <smiles>
[NH4+].[O-]C=O

> <DTXSID>
DTXSID6029624

$$$$

     RDKit          2D

  4  2  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  2  0
M  CHG  2   1   1   2  -1
M  END
> <smiles>
[K+].[O-]C=O

> <DTXSID>
DTXSID6029626

$$$$

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 11 12  1  0
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 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END
> <smiles>
CCCCCCCC[Sn](=O)CCCCCCCC

> <DTXSID>
DTXSID6029628

$$$$

     RDKit          2D

  2  0  0  0  0  0  0  0  0  0999 V2000
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    1.0000    0.0000    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  2   1  -2   2   2
M  END
> <smiles>
[O--].[Ca++]

> <DTXSID>
DTXSID5029631

$$$$

     RDKit          2D

  5  0  0  0  0  0  0  0  0  0999 V2000
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    2.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    2.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  5   1  -2   2  -2   3  -2   4   3   5   3
M  END
> <smiles>
[O--].[O--].[O--].[Fe+3].[Fe+3]

> <DTXSID>
DTXSID0029632

$$$$

     RDKit          2D

  2  0  0  0  0  0  0  0  0  0999 V2000
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    1.0000    0.0000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <smiles>
[OH-].[K+]

> <DTXSID>
DTXSID5029633

$$$$

     RDKit          2D

  2  0  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1  -1   2   1
M  END
> <smiles>
[OH-].[Na+]

> <DTXSID>
DTXSID0029634

$$$$

     RDKit          2D

  5  3  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
  3  5  2  0
M  CHG  2   1   1   4  -1
M  END
> <smiles>
[K+].O[Si]([O-])=O

> <DTXSID>
DTXSID5029635

$$$$

     RDKit          2D

  3  0  0  0  0  0  0  0  0  0999 V2000
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M  CHG  3   1   1   2   1   3  -2
M  END
> <smiles>
[Na+].[Na+].[S--]

> <DTXSID>
DTXSID0029636

$$$$

     RDKit          2D

  7  8  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  1  1  0
  7  2  1  0
M  RAD  1   6   3
M  END
> <smiles>
O1[PbH]2O[PbH]1O[Pb]O2

> <DTXSID>
DTXSID5029637

$$$$

     RDKit          2D

  2  1  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
M  RAD  1   2   3
M  END
> <smiles>
O=[Pb]

> <DTXSID>
DTXSID0029638

$$$$

     RDKit          2D

  7  0  0  0  0  0  0  0  0  0999 V2000
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    3.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    3.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  7   1  -2   2  -2   3  -2   4  -2   5   2   6   3   7   3
M  END
> <smiles>
[O--].[O--].[O--].[O--].[Fe++].[Fe+3].[Fe+3]

> <DTXSID>
DTXSID5029639

$$$$

     RDKit          2D

  2  1  0  0  0  0  0  0  0  0999 V2000
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   -0.0000   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
> <smiles>
[H][H]

> <DTXSID>
DTXSID9029643

$$$$

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[Sr++].[O-]C([O-])=O

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$$$$

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M  CHG  8   1   1   2   1   3   1   4   1   9  -1  10  -1  13  -1  14  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].CC(O)(P([O-])([O-])=O)P([O-])([O-])=O

> <DTXSID>
DTXSID7029663

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  2  5  1  0
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  8  9  2  0
  9 10  1  0
 10 11  2  0
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M  END
> <smiles>
CC(CO)OC1=CC=CC=C1

> <DTXSID>
DTXSID7029665

$$$$

     RDKit          2D

 21 19  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
M  CHG  2   1   1  20  -1
M  END
> <smiles>
[Li+].CCCCCCCCCCCCCCCCCC([O-])=O

> <DTXSID>
DTXSID2029666

$$$$

     RDKit          2D

  5  3  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   1   1   2  -1   3   1   4  -1
M  END
> <smiles>
[NH4+].[O-][N+]([O-])=O

> <DTXSID>
DTXSID2029668

$$$$

     RDKit          2D

  6  3  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <smiles>
[Na+].[Na+].[O-][Si]([O-])=O

> <DTXSID>
DTXSID7029669

$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  4 14  1  0
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 16 17  1  0
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M  END
> <smiles>
CC1CC(CC2CCC(N)C(C)C2)CCC1N

> <DTXSID>
DTXSID6029670

$$$$

     RDKit          2D

 13 10  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   1   1   2   1   8  -1  12  -1
M  END
> <smiles>
[Na+].[Na+].CC(O)(P(O)([O-])=O)P(O)([O-])=O

> <DTXSID>
DTXSID1029671

$$$$

     RDKit          2D

  3  2  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
O=S=O

> <DTXSID>
DTXSID6029672

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
O=S(=O)=O

> <DTXSID>
DTXSID1029673

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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M  END
> <smiles>
Cl[Al](Cl)Cl

> <DTXSID>
DTXSID6029674

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl[Sn](Cl)(Cl)Cl

> <DTXSID>
DTXSID1029679

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OS(O)(=O)=O

> <DTXSID>
DTXSID5029683

$$$$

     RDKit          2D

  9  6  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   1   1   2   1   3  -1   7  -1
M  END
> <smiles>
[Na+].[Na+].[O-]S(=O)S([O-])(=O)=O

> <DTXSID>
DTXSID0029684

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   2   1   3  -1
M  END
> <smiles>
O[N+]([O-])=O

> <DTXSID>
DTXSID5029685

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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M  END
> <smiles>
ClP(Cl)Cl

> <DTXSID>
DTXSID5029687

$$$$

     RDKit          2D

  6  4  0  0  0  0  0  0  0  0999 V2000
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  3  6  2  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <smiles>
[Fe++].[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID0029688

$$$$

     RDKit          2D

 12  9  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0
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M  CHG  4   1   1   2   1   3  -1  10  -1
M  END
> <smiles>
[K+].[K+].[O-]S(=O)(=O)OOS([O-])(=O)=O

> <DTXSID>
DTXSID4029690

$$$$

     RDKit          2D

 12  9  0  0  0  0  0  0  0  0999 V2000
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   -0.7500    5.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    7.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
M  CHG  4   1   1   2   1   3  -1  10  -1
M  END
> <smiles>
[NH4+].[NH4+].[O-]S(=O)(=O)OOS([O-])(=O)=O

> <DTXSID>
DTXSID9029691

$$$$

     RDKit          2D

  5  3  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
M  CHG  4   1   1   2  -1   3   1   4  -1
M  END
> <smiles>
[K+].[O-][N+]([O-])=O

> <DTXSID>
DTXSID4029692

$$$$

     RDKit          2D

  3  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  3   1  -1   2  -1   3   2
M  END
> <smiles>
[Cl-].[Cl-].[Fe++]

> <DTXSID>
DTXSID9029695

$$$$

     RDKit          2D

  8  5  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
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    2.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
M  CHG  4   1   1   2   1   3  -1   7  -1
M  END
> <smiles>
[Na+].[Na+].[O-]S(=O)S([O-])=O

> <DTXSID>
DTXSID9029697

$$$$

     RDKit          2D

 12  9  0  0  0  0  0  0  0  0999 V2000
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    4.5981    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
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   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
M  CHG  4   1   1   2   1   3  -1  10  -1
M  END
> <smiles>
[Na+].[Na+].[O-]S(=O)(=O)OOS([O-])(=O)=O

> <DTXSID>
DTXSID4029698

$$$$

     RDKit          2D

  6  4  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  3  6  2  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <smiles>
[Ca++].[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID9029699

$$$$

     RDKit          2D

  5  2  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  4  5  1  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <smiles>
[Ca++].[O-]Cl.[O-]Cl

> <DTXSID>
DTXSID1029700

$$$$

     RDKit          2D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.5981    0.0000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    3.0490    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <smiles>
[K+].[K+].[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID6029701

$$$$

     RDKit          2D

  7  4  0  0  0  0  0  0  0  0999 V2000
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    1.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    3.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <smiles>
[NH4+].[NH4+].[O-]S([S-])(=O)=O

> <DTXSID>
DTXSID6029703

$$$$

     RDKit          2D

  7  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    3.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <smiles>
[NH4+].[NH4+].[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID1029704

$$$$

     RDKit          2D

  7  4  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  2  0
M  CHG  4   1   1   2   1   5  -1   6  -1
M  END
> <smiles>
[NH4+].[NH4+].OP([O-])([O-])=O

> <DTXSID>
DTXSID6029705

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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    0.5490    2.0490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
M  END
> <smiles>
OS(Cl)(=O)=O

> <DTXSID>
DTXSID1029706

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.0490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
M  END
> <smiles>
ClS(Cl)(=O)=O

> <DTXSID>
DTXSID6029707

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
M  END
> <smiles>
ClP(Cl)(Cl)=O

> <DTXSID>
DTXSID5029710

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <smiles>
Cl[Si](Cl)(Cl)Cl

> <DTXSID>
DTXSID0029711

$$$$

     RDKit          2D

 17 12  0  0  0  0  0  0  0  0999 V2000
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    2.0490    3.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    5.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
M  CHG  8   1   3   2   3   3  -1   5  -1   8  -1  10  -1  13  -1  15  -1
M  END
> <smiles>
[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID5029712

$$$$

     RDKit          2D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <smiles>
Br

> <DTXSID>
DTXSID0029713

$$$$

     RDKit          2D

 11  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.7500    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
    5.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
  9 10  1  0
  9 11  2  0
M  CHG  4   6   1   7   1   8  -1  10  -1
M  END
> <smiles>
O.O.O.O.O.[Na+].[Na+].[O-][Si]([O-])=O

> <DTXSID>
DTXSID0029717

$$$$

     RDKit          2D

 25 24  0  0  0  0  0  0  0  0999 V2000
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   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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     RDKit          2D

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> <smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].OP([O-])(=O)CN(CCN(CP(O)([O-])=O)CP(O)([O-])=O)CCN(CP(O)([O-])=O)CP([O-])([O-])=O

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$$$$

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DTXSID7029879

$$$$

     RDKit          2D

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> <smiles>
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DTXSID1029910

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC2=C(C=C1Cl)C1=C(O2)C(Cl)=C(Cl)C(Cl)=C1Cl

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DTXSID6029915

$$$$

     RDKit          2D

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> <smiles>
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DTXSID5030030

$$$$

     RDKit          2D

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> <smiles>
BrC1=CC(Br)=C(OC2=CC(Br)=C(Br)C=C2Br)C=C1Br

> <DTXSID>
DTXSID4030047

$$$$

     RDKit          2D

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BrC1=CC(Br)=C(OC2=CC=C(Br)C=C2Br)C=C1

> <DTXSID>
DTXSID3030056

$$$$

     RDKit          2D

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CC(C)(Cl)Cl

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DTXSID7030060

$$$$

     RDKit          2D

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> <smiles>
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DTXSID8030138

$$$$

     RDKit          2D

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CC(=O)C1=NC=CS1

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DTXSID0030162

$$$$

     RDKit          2D

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     RDKit          2D

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> <smiles>
[F-].[F-].[F-].[Al+3]

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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O

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$$$$

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> <smiles>
NCCC(O)=O

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DTXSID0030823

$$$$

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> <smiles>
[Cd++].[Te--]

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DTXSID0030950

$$$$

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> <smiles>
CC1(C)C2CCC1(C)C(=O)C2

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CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4)N=C13)C2=O

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DTXSID0030956

$$$$

     RDKit          2D

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M  END
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[Cr]

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DTXSID3031022

$$$$

     RDKit          2D

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M  END
> <smiles>
[Co]

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$$$$

     RDKit          2D

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> <smiles>
[Co++].[O-]S([O-])(=O)=O

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DTXSID1031042

$$$$

     RDKit          2D

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> <smiles>
O.O.O.O.O.[Cu++].[O-]S([O-])(=O)=O

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DTXSID9031066

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].OC1=C(Br)C2=C(C=C1Br)C(C1=C(O2)C(Br)=C([O-])C(Br)=C1)C1=C(C([O-])=O)C(Cl)=C(Cl)C(Cl)=C1Cl

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DTXSID1031090

$$$$

     RDKit          2D

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> <smiles>
COC1=CC2=C(C=C1OC)C1=C3[C@H](C2)N(C)CCC3=CC(OC)=C1OC

> <DTXSID>
DTXSID8031100

$$$$

     RDKit          2D

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> <smiles>
CCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCC

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DTXSID5031131

$$$$

     RDKit          2D

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> <smiles>
CC(O)CN(C)C

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DTXSID5031210

$$$$

     RDKit          2D

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> <smiles>
C=CS(=O)(=O)C=C

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DTXSID6031253

$$$$

     RDKit          2D

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> <smiles>
CC(N)C(O)=O

> <DTXSID>
DTXSID6031255

$$$$

     RDKit          2D

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> <smiles>
O=[Ga]O[Ga]=O

> <DTXSID>
DTXSID9031359

$$$$

     RDKit          2D

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> <smiles>
Cl[Ga](Cl)Cl

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DTXSID8031360

$$$$

     RDKit          2D

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M  END
> <smiles>
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O

> <DTXSID>
DTXSID3031654

$$$$

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M  END
> <smiles>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <DTXSID>
DTXSID3031860

$$$$

     RDKit          2D

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M  END
> <smiles>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <DTXSID>
DTXSID3031862

$$$$

     RDKit          2D

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> <smiles>
OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <DTXSID>
DTXSID3031864

$$$$

     RDKit          2D

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OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <DTXSID>
DTXSID8031865

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=CC=CC=N1

> <DTXSID>
DTXSID7031903

$$$$

     RDKit          2D

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> <smiles>
CC(OP(C)(F)=O)C(C)(C)C

> <DTXSID>
DTXSID2031906

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].[K+].[K+].[Fe+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N

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DTXSID9031939

$$$$

     RDKit          2D

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M  END
> <smiles>
[F-].[K+]

> <DTXSID>
DTXSID8031940

$$$$

     RDKit          2D

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> <smiles>
Br.CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

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DTXSID0032029

$$$$

     RDKit          2D

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M  END
> <smiles>
[Ag+].[O-][N+]([O-])=O

> <DTXSID>
DTXSID3032042

$$$$

     RDKit          2D

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> <smiles>
[Na+].[Na+].[O-][Cr]([O-])(=O)=O

> <DTXSID>
DTXSID7032056

$$$$

     RDKit          2D

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> <smiles>
O.O.[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O

> <DTXSID>
DTXSID6032061

$$$$

     RDKit          2D

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> <smiles>
[Na+].[Na+].[O-][Se]([O-])(=O)=O

> <DTXSID>
DTXSID5032076

$$$$

     RDKit          2D

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> <smiles>
[Na+].[Na+].[O-][Se]([O-])=O

> <DTXSID>
DTXSID0032077

$$$$

     RDKit          2D

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> <smiles>
O.O.[Na+].[Na+].[O-][W]([O-])(=O)=O

> <DTXSID>
DTXSID0032079

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1

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DTXSID9032113

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1

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DTXSID4032116

$$$$

     RDKit          2D

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M  END
> <smiles>
[Te]

> <DTXSID>
DTXSID9032119

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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O=[W](=O)=O

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$$$$

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$$$$

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$$$$

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CCCCOCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1

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DTXSID1032309

$$$$

     RDKit          2D

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DTXSID5032313

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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CCSC(=O)N(CC)C1CCCCC1

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DTXSID6032356

$$$$

     RDKit          2D

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O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1

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DTXSID1032357

$$$$

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CCNC(=O)NC(=O)C(=N\OC)\C#N

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DTXSID6032358

$$$$

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CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1

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DTXSID1032359

$$$$

     RDKit          2D

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> <smiles>
NC(=O)C(Br)(Br)C#N

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DTXSID5032361

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=CC(Cl)=C1C#N

> <DTXSID>
DTXSID5032365

$$$$

     RDKit          2D

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> <smiles>
ClC1=C(Cl)C(Cl)(C(Cl)=C1Cl)C1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <DTXSID>
DTXSID9032371

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1

> <DTXSID>
DTXSID4032372

$$$$

     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
OC1=C(C2CC(CC3=C2C=CC=C3)C2=CC=C(C=C2)C2=CC=C(Br)C=C2)C(=O)SC2=CC=CC=C12

> <DTXSID>
DTXSID4032374

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].C\C(=N/NC(=O)NC1=CC(F)=CC(F)=C1)C1=NC=CC=C1C([O-])=O

> <DTXSID>
DTXSID9032375

$$$$

     RDKit          2D

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     RDKit          2D

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FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N

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$$$$

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$$$$

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[NH4+].CCOP([O-])(=O)C(N)=O

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$$$$

     RDKit          2D

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CCCC\C=C\CC\C=C/CCCCCCOC(C)=O

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DTXSID3032410

$$$$

     RDKit          2D

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CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1

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$$$$

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> <smiles>
CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C

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DTXSID8032417

$$$$

     RDKit          2D

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> <smiles>
[Li+].[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

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DTXSID2032421

$$$$

     RDKit          2D

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> <smiles>
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C1C(=O)CCCC1=O)[N+]([O-])=O

> <DTXSID>
DTXSID7032424

$$$$

     RDKit          2D

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> <smiles>
CCC1=C(N([C@@H](C)COC)C(=O)CCl)C(C)=CC=C1

> <DTXSID>
DTXSID6032431

$$$$

     RDKit          2D

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> <smiles>
CN1SC2=C(CCC2)C1=O

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DTXSID6032433

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=C(C=CC=C1)C(=O)NC1=CC=CC2=C1C=CC=C2

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DTXSID6032437

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1

> <DTXSID>
DTXSID5032442

$$$$

     RDKit          2D

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O([As]1C2=C(OC3=C1C=CC=C3)C=CC=C2)[As]1C2=C(OC3=C1C=CC=C3)C=CC=C2

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DTXSID0032443

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     RDKit          2D

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CCOP(=S)(OCC)SCSCC

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DTXSID4032459

$$$$

     RDKit          2D

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COC(=O)C1=C(C=CC=C1)S(=O)(=O)NC(=O)NC1=NC(OC(F)F)=CC(OC(F)F)=N1

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$$$$

     RDKit          2D

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CCCSP(=O)(OCC)OC1=C(Cl)C=C(Br)C=C1

> <DTXSID>
DTXSID3032464

$$$$

     RDKit          2D

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CCNP(=S)(OC)O\C(C)=C\C(=O)OC(C)C

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DTXSID7032470

$$$$

     RDKit          2D

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CC1CCCCC1NC(=O)NC1=CC=CC=C1

> <DTXSID>
DTXSID7032474

$$$$

     RDKit          2D

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CCOP(=S)(OC(C)C)OC1=CN=C(N=C1)C(C)(C)C

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DTXSID1032482

$$$$

     RDKit          2D

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     RDKit          2D

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OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1

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CCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1

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$$$$

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CC(C)(C)C(O)C(=C/C1=CC=C(Cl)C=C1)\N1C=NC=N1

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$$$$

     RDKit          2D

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CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC

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DTXSID6032510

$$$$

     RDKit          2D

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CCN1CN(CC)CN(CC)C1

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DTXSID1032511

$$$$

     RDKit          2D

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CC1=NN(CO)C(C)=C1

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DTXSID1032513

$$$$

     RDKit          2D

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O=CC1=CC=CC=C1C=O

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DTXSID6032514

$$$$

     RDKit          2D

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CCCCCCCCSCCO

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DTXSID6032516

$$$$

     RDKit          2D

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CSC(=O)C1=CC=CC2=C1SN=N2

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$$$$

     RDKit          2D

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CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1

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DTXSID0032520

$$$$

     RDKit          2D

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[Na+].CC(C)N1C(=O)C2=C([N-]S1(=O)=O)C=CC=C2

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DTXSID0032522

$$$$

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     RDKit          2D

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DTXSID9032537

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     RDKit          2D

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CC1=CC=C(C=C1)S(=O)(=O)C(I)I

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$$$$

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$$$$

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DTXSID3032545

$$$$

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> <smiles>
CCOC1=NC(=NS1)C(Cl)(Cl)Cl

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DTXSID3032547

$$$$

     RDKit          2D

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ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1

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DTXSID8032548

$$$$

     RDKit          2D

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> <smiles>
CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1

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DTXSID3032549

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC(=C(Cl)C(=C1NC1=C(Cl)C=C(C=N1)C(F)(F)F)[N+]([O-])=O)C(F)(F)F

> <DTXSID>
DTXSID7032551

$$$$

     RDKit          2D

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> <smiles>
CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1

> <DTXSID>
DTXSID2032552

$$$$

     RDKit          2D

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M  END
> <smiles>
CCN(CC1=C(Cl)C=CC=C1F)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <DTXSID>
DTXSID7032553

$$$$

     RDKit          2D

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DTXSID2032554

$$$$

     RDKit          2D

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DTXSID7032555

$$$$

     RDKit          2D

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> <smiles>
COC(=O)CSC1=C(Cl)C=C(F)C(=C1)\N=C1/SC(=O)N2CCCCN12

> <DTXSID>
DTXSID2032556

$$$$

     RDKit          2D

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CO\N=C(\C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1

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DTXSID2032558

$$$$

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CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O

> <DTXSID>
DTXSID6032562

$$$$

     RDKit          2D

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> <smiles>
CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C

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DTXSID1032569

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID0032572

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O

> <DTXSID>
DTXSID5032573

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)[C@@]1(O)[C@@H](OC(=O)C2=CC=CN2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C

> <DTXSID>
DTXSID0032574

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F

> <DTXSID>
DTXSID5032577

$$$$

     RDKit          2D

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> <smiles>
CS\C(C)=N\OC(=O)N(C)SN(C)C(=O)O\N=C(/C)SC

> <DTXSID>
DTXSID0032578

$$$$

     RDKit          2D

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> <smiles>
CCCCOCCOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1

> <DTXSID>
DTXSID5032579

$$$$

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> <smiles>
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> <DTXSID>
DTXSID4032580

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC(C)(NC(=O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl

> <DTXSID>
DTXSID9032581

$$$$

     RDKit          2D

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> <smiles>
OC(CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2)C1=CC=C(C=C1)C1=CC=C(Br)C=C1

> <DTXSID>
DTXSID9032589

$$$$

     RDKit          2D

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> <smiles>
CN(C1=C(Br)C=C(Br)C=C1Br)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(F)(F)F

> <DTXSID>
DTXSID8032590

$$$$

     RDKit          2D

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> <smiles>
CC1(C)N(Br)C(=O)N(Cl)C1=O

> <DTXSID>
DTXSID3032591

$$$$

     RDKit          2D

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OC(=O)C1(CC1)C(=O)NC1=CC=C(Cl)C=C1Cl

> <DTXSID>
DTXSID5032600

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID0032601

$$$$

     RDKit          2D

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DTXSID0032605

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CCCSP(=O)(OCC)SCCC

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     RDKit          2D

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COP(=S)(OC)OC1=CC=C(C(C)=C1)[N+]([O-])=O

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DTXSID4032613

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CCCN(CCCl)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

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CC1=NC2=NC(=NN2C=C1)S(=O)(=O)NC1=C(F)C=CC=C1F

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DTXSID4032615

$$$$

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CC(C)(C)N(NC(=O)C1=CC=C(Cl)C=C1)C(=O)C1=CC=CC=C1

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DTXSID4032619

$$$$

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DTXSID3032620

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(=O)NO1

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DTXSID3032622

$$$$

     RDKit          2D

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OC(=O)CCCC1=CNC2=C1C=CC=C2

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DTXSID8032623

$$$$

     RDKit          2D

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CC(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OCC#C

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DTXSID3032624

$$$$

     RDKit          2D

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CNC(=O)OC1=CC(C)=C(SC)C(C)=C1

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DTXSID3032626

$$$$

     RDKit          2D

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COC(C)(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OC(C)C

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DTXSID8032627

$$$$

     RDKit          2D

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COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C

> <DTXSID>
DTXSID3032628

$$$$

     RDKit          2D

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> <smiles>
C(NC1=C2N=CN=C2N=CN1)C1=CC=CC=C1

> <DTXSID>
DTXSID7032630

$$$$

     RDKit          2D

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DTXSID2032631

$$$$

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DTXSID7032634

$$$$

     RDKit          2D

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$$$$

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> <DTXSID>
DTXSID7032638

$$$$

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CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1

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DTXSID2032639

$$$$

     RDKit          2D

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CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1

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DTXSID1032640

$$$$

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OC(=O)C1=C(Cl)C=CC2=CC(Cl)=CN=C12

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DTXSID6032641

$$$$

     RDKit          2D

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DTXSID1032642

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DTXSID1032646

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DTXSID6032647

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DTXSID6032649

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O=C(NC1=CN=NS1)NC1=CC=CC=C1

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DTXSID0032651

$$$$

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DTXSID1032698

$$$$

     RDKit          2D

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$$$$

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DTXSID0032869

$$$$

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$$$$

     RDKit          2D

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$$$$

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> <smiles>
ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1

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DTXSID2033314

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Cl.COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C3=C1O)C(C)=O)C2=O

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> <smiles>
[Na+].C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

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$$$$

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CN(C)CCCNCCCN

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DTXSID2033445

$$$$

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OS(F)(=O)=O

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DTXSID3033511

$$$$

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DTXSID8033566

$$$$

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C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

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COC(=O)CS

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DTXSID0033673

$$$$

     RDKit          2D

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CN(C)CCCCCCN(C)C

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DTXSID5033701

$$$$

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M  END
> <smiles>
CC(C)NC(=O)C=C

> <DTXSID>
DTXSID0033754

$$$$

     RDKit          2D

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> <smiles>
CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC

> <DTXSID>
DTXSID6033825

$$$$

     RDKit          2D

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> <smiles>
BrCCC1=CC=CC=C1

> <DTXSID>
DTXSID1033876

$$$$

     RDKit          2D

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> <smiles>
ClP(Cl)(Cl)(Cl)Cl

> <DTXSID>
DTXSID9033896

$$$$

     RDKit          2D

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> <smiles>
CC12CC1(C)C(=O)N(C2=O)C1=CC(Cl)=CC(Cl)=C1

> <DTXSID>
DTXSID9033923

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].OS([O-])(=O)=O

> <DTXSID>
DTXSID3033983

$$$$

     RDKit          2D

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> <smiles>
[Na+].CN1C(CC([O-])=O)=CC(C)=C1C(=O)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID3033989

$$$$

     RDKit          2D

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> <smiles>
NS(O)(=O)=O

> <DTXSID>
DTXSID6034005

$$$$

     RDKit          2D

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> <smiles>
ClC(=O)C(Cl)(Cl)Cl

> <DTXSID>
DTXSID9034070

$$$$

     RDKit          2D

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> <smiles>
Cl.COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC=C(OC)C(OC)=C2)C=C1OC

> <DTXSID>
DTXSID2034095

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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DTXSID2034251

$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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M  END
> <smiles>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O

> <DTXSID>
DTXSID1034260

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(O)CN(CC(C)O)CC(C)O.NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1Cl

> <DTXSID>
DTXSID1034262

$$$$

     RDKit          2D

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M  END
> <smiles>
O.[Na+].COC1=CC(OC)=NC(NC(=O)[N-]S(=O)(=O)C2=NC=CC=C2OCC(F)(F)F)=N1

> <DTXSID>
DTXSID6034263

$$$$

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> <smiles>
CC(C)C1(C)NC(=NC1=O)C1=NC=C(C)C=C1C(O)=O

> <DTXSID>
DTXSID5034270

$$$$

     RDKit          2D

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> <smiles>
[NH4+].CC(C)C1(C)N=C(NC1=O)C1=NC2=C(C=CC=C2)C=C1C([O-])=O

> <DTXSID>
DTXSID5034274

$$$$

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     RDKit          2D

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[K+].[O-]C(=O)C1=C(Cl)C(Cl)=NS1

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$$$$

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OCCNCCO.CC(=O)NC1=CC(NS(=O)(=O)C(F)(F)F)=C(C)C=C1C

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$$$$

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$$$$

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DTXSID5034303

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CCNCC.OC(=O)COC1=C(Cl)C=C(Cl)C=C1

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DTXSID5034305

$$$$

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DTXSID5034307

$$$$

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DTXSID0034308

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> <smiles>
[NH4+].[NH4+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O)C1=C(C=CC=C1)S([O-])(=O)=O

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DTXSID4034310

$$$$

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$$$$

     RDKit          2D

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$$$$

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FC(F)(F)OC1=CC=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1

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M  END
> <smiles>
FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl

> <DTXSID>
DTXSID5034357

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(C)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC=C2)C(=O)OC2COC2)=N1

> <DTXSID>
DTXSID4034364

$$$$

     RDKit          2D

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M  END
> <smiles>
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(C(=O)OC(C)(C)C(=O)OCC=C)=C(Cl)C=C1

> <DTXSID>
DTXSID9034365

$$$$

     RDKit          2D

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> <smiles>
CNC.COC1=C(C(O)=O)C(Cl)=CC=C1Cl

> <DTXSID>
DTXSID9034369

$$$$

     RDKit          2D

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> <smiles>
CCOC1=NC(F)=CC2=NC(=NN12)S(=O)(=O)NC1=C(C=CC=C1Cl)C(=O)OC

> <DTXSID>
DTXSID8034372

$$$$

     RDKit          2D

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 10 11  1  0
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 25 19  1  0
 33 28  1  0
M  CHG  2   1  -1  12   1
M  END
> <smiles>
[O-]C(=O)C1=CC=CC=C1.CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1

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DTXSID8034376

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)=C[C@@H]1[C@@H](C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C

> <DTXSID>
DTXSID2034382

$$$$

     RDKit          2D

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 10 32  2  0
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M  CHG  2   1   1  30  -1
M  END
> <smiles>
[Na+].COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C([O-])=O)=N1

> <DTXSID>
DTXSID7034383

$$$$

     RDKit          2D

  4  2  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]B=O

> <DTXSID>
DTXSID2034386

$$$$

     RDKit          2D

  5  0  0  0  0  0  0  0  0  0999 V2000
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M  CHG  5   1   3   2   3   3  -2   4  -2   5  -2
M  END
> <smiles>
[B+3].[B+3].[O--].[O--].[O--]

> <DTXSID>
DTXSID7034387

$$$$

     RDKit          2D

 13 10  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Na+].[Na+].[O-]B(OB=O)OB([O-])OB=O

> <DTXSID>
DTXSID2034388

$$$$

     RDKit          2D

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M  CHG  4   1   1   2   1   3  -1   7  -1
M  END
> <smiles>
[Na+].[Na+].[O-]B1OB([O-])OB2OB(OB=O)OB(OB=O)OB(O1)O2

> <DTXSID>
DTXSID6034390

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1

> <DTXSID>
DTXSID6034392

$$$$

     RDKit          2D

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CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C

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CCCCOCN(C(=O)CCl)C1=C(CC)C=CC=C1CC

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DTXSID3034402

$$$$

     RDKit          2D

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[Na+].C[As](C)([O-])=O

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DTXSID3034408

$$$$

     RDKit          2D

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[OH-].[OH-].[Ca++]

> <DTXSID>
DTXSID7034410

$$$$

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[Ca++].CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(N)=O)=C1O)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O

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DTXSID2034413

$$$$

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ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@H]2CC=CC[C@H]2C1=O

> <DTXSID>
DTXSID7034418

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].COC(=O)[N-]S(=O)(=O)C1=CC=C(N)C=C1

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DTXSID1034420

$$$$

     RDKit          2D

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> <smiles>
[Na+].[Na+].[S-]C([S-])=NC#N

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DTXSID6034423

$$$$

     RDKit          2D

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> <smiles>
CCC(C)N(C(C)CC)C(=O)SCC1=CC=CC=C1

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DTXSID6034425

$$$$

     RDKit          2D

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> <smiles>
O[Cr](O)(=O)=O

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DTXSID8034455

$$$$

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCC1=C(C)C=CC=C1

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DTXSID3034456

$$$$

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
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CCSC(C)CC1CC(O)=C(\C(CC)=N\OC\C=C\Cl)C(=O)C1

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DTXSID3034458

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].CCC1=C(C([O-])=O)C(=O)C=NN1C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID7034460

$$$$

     RDKit          2D

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M  END
> <smiles>
CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O

> <DTXSID>
DTXSID2034465

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cu++].NCCN.NCCN

> <DTXSID>
DTXSID1034472

$$$$

     RDKit          2D

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M  END
> <smiles>
O[Cu]O

> <DTXSID>
DTXSID6034473

$$$$

     RDKit          2D

  6  0  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[OH-].[OH-].[OH-].[Cl-].[Cu++].[Cu++]

> <DTXSID>
DTXSID6034475

$$$$

     RDKit          2D

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[Cu++].OCCN(CC[O-])CC[O-]

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DTXSID1034503

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     RDKit          2D

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DTXSID0034518

$$$$

     RDKit          2D

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OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1

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DTXSID5034519

$$$$

     RDKit          2D

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CCOC1=NC(F)=CC2=NC(=NN12)S(=O)(=O)NC1=C(Cl)C=CC=C1Cl

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$$$$

     RDKit          2D

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CCOC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OCC)C=CC=C1

> <DTXSID>
DTXSID3034531

$$$$

     RDKit          2D

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C\C(=N/NC(=O)NC1=CC(F)=CC(F)=C1)C1=NC=CC=C1C(O)=O

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DTXSID8034538

$$$$

     RDKit          2D

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[Na+].CC1(C)O[C@H]2[C@@H]3OC(C)(C)OC[C@@H]3O[C@]2(O1)C([O-])=O

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$$$$

     RDKit          2D

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COC[C@H](C)N(C(=O)CCl)C1=C(C)SC=C1C

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DTXSID2034542

$$$$

     RDKit          2D

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COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID7034545

$$$$

     RDKit          2D

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CNC.OC(=O)CCCOC1=C(Cl)C=C(Cl)C=C1

> <DTXSID>
DTXSID7034547

$$$$

     RDKit          2D

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CN\C(NCC1CCOC1)=N\[N+]([O-])=O

> <DTXSID>
DTXSID7034549

$$$$

     RDKit          2D

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C1C[N+]2=C(C=CC=C2)C2=CC=CC=[N+]12

> <DTXSID>
DTXSID6034554

$$$$

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     RDKit          2D

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CCOC(=O)[C@@H](C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1

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DTXSID2034598

$$$$

     RDKit          2D

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CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C

> <DTXSID>
DTXSID4034601

$$$$

     RDKit          2D

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NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F

> <DTXSID>
DTXSID4034609

$$$$

     RDKit          2D

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> <smiles>
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(F)(F)F)=N1

> <DTXSID>
DTXSID3034610

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=CC=NC=C1C(=O)NCC#N

> <DTXSID>
DTXSID8034611

$$$$

     RDKit          2D

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> <smiles>
CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1

> <DTXSID>
DTXSID3034612

$$$$

     RDKit          2D

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> <smiles>
[Na+].COC1=NN(C(=O)[N-]S(=O)(=O)C2=C(OC(F)(F)F)C=CC=C2)C(=O)N1C

> <DTXSID>
DTXSID3034614

$$$$

     RDKit          2D

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CCOC(=O)COC1=CC(N2N=CC(=C(C)C2=O)C(F)(F)F)=C(F)C=C1Cl

> <DTXSID>
DTXSID3034618

$$$$

     RDKit          2D

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FC(F)(F)C1=CN=C(CNC(=O)C2=C(Cl)C=CC=C2Cl)C(Cl)=C1

> <DTXSID>
DTXSID7034624

$$$$

     RDKit          2D

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CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1

> <DTXSID>
DTXSID2034625

$$$$

     RDKit          2D

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> <smiles>
NC1=C(Cl)C(F)=NC(OCC(O)=O)=C1Cl

> <DTXSID>
DTXSID2034627

$$$$

     RDKit          2D

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> <smiles>
ClC1=NC=CC(NC(=O)NC2=CC=CC=C2)=C1

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DTXSID1034634

$$$$

     RDKit          2D

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CC(C)N.OC(=O)CNCP(O)(O)=O

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DTXSID0034649

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

> <DTXSID>
DTXSID9034650

$$$$

     RDKit          2D

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CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl

> <DTXSID>
DTXSID4034653

$$$$

     RDKit          2D

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OS(O)(=O)=O.ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C

> <DTXSID>
DTXSID3034662

$$$$

     RDKit          2D

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> <smiles>
COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=O

> <DTXSID>
DTXSID3034664

$$$$

     RDKit          2D

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> <smiles>
CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O

> <DTXSID>
DTXSID8034665

$$$$

     RDKit          2D

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> <smiles>
CC(C)=CC1C(C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C

> <DTXSID>
DTXSID8034669

$$$$

     RDKit          2D

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> <smiles>
II

> <DTXSID>
DTXSID7034672

$$$$

     RDKit          2D

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> <smiles>
[Na+].COC(=O)C1=C(C=C(I)C=C1)S(=O)(=O)[N-]C(=O)NC1=NC(OC)=NC(C)=N1

> <DTXSID>
DTXSID2034673

$$$$

     RDKit          2D

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> <smiles>
CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

> <DTXSID>
DTXSID7034674

$$$$

     RDKit          2D

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> <smiles>
CCOP(=S)(OCC)OC1=NN(C(C)C)C(Cl)=N1

> <DTXSID>
DTXSID7034676

$$$$

     RDKit          2D

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M  END
> <smiles>
[Li+].[O-]Cl

> <DTXSID>
DTXSID1034688

$$$$

     RDKit          2D

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> <smiles>
C[C@H](O)C(O)=O

> <DTXSID>
DTXSID6034689

$$$$

     RDKit          2D

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M  CHG  3   1   2   2  -1   3  -1
M  END
> <smiles>
[Mg++].[Cl-].[Cl-]

> <DTXSID>
DTXSID5034690

$$$$

     RDKit          2D

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M  END
> <smiles>
[Mg++].[Mg++].[Mg++].[P-3].[P-3]

> <DTXSID>
DTXSID0034691

$$$$

     RDKit          2D

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> <smiles>
CNC.CC1=C(OCC(O)=O)C=CC(Cl)=C1

> <DTXSID>
DTXSID0034699

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CC1=C(OCC([O-])=O)C=CC(Cl)=C1

> <DTXSID>
DTXSID2034700

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CC1=C(OCCCC([O-])=O)C=CC(Cl)=C1

> <DTXSID>
DTXSID2034702

$$$$

     RDKit          2D

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> <smiles>
[K+].CC(OC1=C(C)C=C(Cl)C=C1)C([O-])=O

> <DTXSID>
DTXSID7034707

$$$$

     RDKit          2D

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> <smiles>
CC(=O)NC1=CC(NS(=O)(=O)C(F)(F)F)=C(C)C=C1C

> <DTXSID>
DTXSID7034709

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C1=C(C=C(CNS(C)(=O)=O)C=C1)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

> <DTXSID>
DTXSID6034712

$$$$

     RDKit          2D

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> <smiles>
CC1OC(C)OC(C)OC(C)O1

> <DTXSID>
DTXSID1034715

$$$$

     RDKit          2D

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> <smiles>
CC(O)CSS(C)(=O)=O

> <DTXSID>
DTXSID0034720

$$$$

     RDKit          2D

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> <smiles>
CN1N=CC(C(=O)C2=C(C)C(C3=NOCC3)=C(C=C2)S(C)(=O)=O)=C1O

> <DTXSID>
DTXSID0034722

$$$$

     RDKit          2D

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> <smiles>
CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1

> <DTXSID>
DTXSID5034723

$$$$

     RDKit          2D

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> <smiles>
COCC1=C(F)C(F)=C(COC(=O)[C@@H]2[C@@H](\C=C/C)C2(C)C)C(F)=C1F

> <DTXSID>
DTXSID4034738

$$$$

     RDKit          2D

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M  END
> <smiles>
[Ca++].C[As](O)([O-])=O.C[As](O)([O-])=O

> <DTXSID>
DTXSID8034748

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].CC(=O)NC1=CC([N-]S(=O)(=O)C(F)(F)F)=C(C)C=C1C

> <DTXSID>
DTXSID2034750

$$$$

     RDKit          2D

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> <smiles>
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC(NC=O)=C2)C(=O)N(C)C)=N1

> <DTXSID>
DTXSID7034753

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[O-]C(=O)C1=C(C=CC=C1)C(=O)NC1=CC=CC2=C1C=CC=C2

> <DTXSID>
DTXSID7034759

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=CC(C)=NC(=O)N1.[O-][N+](=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1

> <DTXSID>
DTXSID6034762

$$$$

     RDKit          2D

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> <smiles>
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1

> <DTXSID>
DTXSID6034764

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCC(=O)NCC1=CC(OC)=C(O)C=C1

> <DTXSID>
DTXSID1034769

$$$$

     RDKit          2D

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M  END
> <smiles>
FC(OC(F)(F)F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1

> <DTXSID>
DTXSID5034773

$$$$

     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
FC(C(F)(F)F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C(F)=C1Cl

> <DTXSID>
DTXSID0034774

$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCOP(=S)(OCC)OC(=CCl)C1=C(Cl)C=CC(Cl)=C1

> <DTXSID>
DTXSID5034775

$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl

> <DTXSID>
DTXSID0034776

$$$$

     RDKit          2D

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M  END
> <smiles>
COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)NC2=C(C=CC=C2)C(=O)N(C)C)=N1

> <DTXSID>
DTXSID4034788

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=C(C(=O)NC2=CC=CC=C2)S(=O)(=O)CCO1

> <DTXSID>
DTXSID8034792

$$$$

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
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CNC(=O)\C=C(/C)OP(=O)(OC)OC

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CCC1=CC(C)=CC(CC)=C1C1=C(OC(=O)C(C)(C)C)N2CCOCCN2C1=O

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DTXSID8034823

$$$$

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[K+].[O-]C(=O)CC1=C2C=CC=CC2=CC=C1

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DTXSID2034833

$$$$

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[K+].CN(C)C([S-])=S

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DTXSID7034834

$$$$

     RDKit          2D

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[K+].[I-]

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DTXSID7034836

$$$$

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[K+].[O-][Mn](=O)(=O)=O

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DTXSID2034839

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     RDKit          2D

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> <smiles>
[K+].OOS([O-])(=O)=O

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DTXSID1034840

$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
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CC(C)(NC1=NC(Cl)=NC(NC2CC2)=N1)C#N

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DTXSID1034844

$$$$

     RDKit          2D

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Cl.CCCOC(=O)NCCCN(C)C

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DTXSID6034849

$$$$

     RDKit          2D

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C[C@@H](OC1=C(Cl)C=C(Cl)C=C1)C(O)=O

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DTXSID0034851

$$$$

     RDKit          2D

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CCCCOC(=O)[C@@H](C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1

> <DTXSID>
DTXSID0034855

$$$$

     RDKit          2D

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CCOC(=O)[C@@H](C)OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1

> <DTXSID>
DTXSID0034857

$$$$

     RDKit          2D

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> <smiles>
[Na+].CCCOC1=NN(C(=O)[N-]S(=O)(=O)C2=C(C=CC=C2)C(=O)OC)C(=O)N1C

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DTXSID9034864

$$$$

     RDKit          2D

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> <smiles>
COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=C(CCC(F)(F)F)C=CC=C2)=N1

> <DTXSID>
DTXSID9034868

$$$$

     RDKit          2D

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> <smiles>
OC(CN1N=CNC1=S)(CC1=C(Cl)C=CC=C1)C1(Cl)CC1

> <DTXSID>
DTXSID4034869

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl

> <DTXSID>
DTXSID8034871

$$$$

     RDKit          2D

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> <smiles>
NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID3034872

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=CN=C(OCCCOC2=C(Cl)C=C(OCC=C(Cl)Cl)C=C2Cl)C=C1

> <DTXSID>
DTXSID8034875

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(C)=NC(NC2=CC=CC=C2)=N1

> <DTXSID>
DTXSID8034877

$$$$

     RDKit          2D

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> <smiles>
FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1

> <DTXSID>
DTXSID2034881

$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    2.4510   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  8  1  0
M  END
> <smiles>
COP(=S)(OC)OC1=C(Cl)C=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID2034885

$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2990    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 12  7  1  0
M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]C(=O)CC1=C2C=CC=CC2=CC=C1

> <DTXSID>
DTXSID6034897

$$$$

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  0
  5 13  1  0
 13 14  1  0
 13 15  2  0
  8  3  1  0
M  CHG  6   1   1   9  -1  10   1  11  -1  13   1  14  -1
M  END
> <smiles>
[Na+].CC1=CC(=CC(=C1[O-])[N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID1034898

$$$$

     RDKit          2D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.7500    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000   -2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    9.0933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 12  6  1  0
 32 14  2  0
 27 20  1  0
M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]S(=O)(=O)C1=CC(Cl)=CC=C1OC1=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C(Cl)C=C1

> <DTXSID>
DTXSID6034899

$$$$

     RDKit          2D

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[Br-]

> <DTXSID>
DTXSID3034903

$$$$

     RDKit          2D

  9  6  0  0  0  0  0  0  0  0999 V2000
    3.5981    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  CHG  2   1   1   8  -1
M  END
> <smiles>
[Na+].CC(O)=O.CC([O-])=O

> <DTXSID>
DTXSID3034909

$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5981    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8  3  1  0
M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]N1C=CC=CC1=S

> <DTXSID>
DTXSID6034920

$$$$

     RDKit          2D

 29 29  0  0  0  0  0  0  0  0999 V2000
    7.7500    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    6.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7990    7.0442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
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 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 13 26  2  0
 10 27  1  0
 27 28  1  0
 27 29  2  0
 26  9  1  0
 21 15  1  0
M  CHG  4   1   1   6  -1  27   1  28  -1
M  END
> <smiles>
[Na+].CS(=O)(=O)[N-]C(=O)C1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O

> <DTXSID>
DTXSID1034921

$$$$

     RDKit          2D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.0490    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981    1.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.0490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]C(=O)C(Cl)(Cl)Cl

> <DTXSID>
DTXSID6034924

$$$$

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   -5.2655   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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$$$$

     RDKit          2D

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CCOP(=O)(SC(C)CC)N1CCSC1=O

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DTXSID0034930

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     RDKit          2D

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COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(C)=CC(C)=N1

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DTXSID0034936

$$$$

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C[S+](C)C.OP(O)(=O)CNCC([O-])=O

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DTXSID5034939

$$$$

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CCS(=O)(=O)C1=C(N2C=CC=CC2=N1)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

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DTXSID4034940

$$$$

     RDKit          2D

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[S]

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$$$$

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FS(F)(=O)=O

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DTXSID9034945

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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[Cl-].CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC

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DTXSID9034997

$$$$

     RDKit          2D

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OC(=O)CCCCCCCCC=C

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DTXSID8035001

$$$$

     RDKit          2D

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CC(C)(C)[C@H](O)C(=C/C1=CC=C(Cl)C=C1)\N1C=NC=N1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCS(=O)(=O)C1=NN=C(S1)N(C)C(=O)NC

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DTXSID8035005

$$$$

     RDKit          2D

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[Na+].CC(=O)CC(C1=CC=CC=C1)C1=C([O-])C2=CC=CC=C2OC1=O

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DTXSID7035010

$$$$

     RDKit          2D

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[Cl-].[Cl-].[Zn++]

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DTXSID2035013

$$$$

     RDKit          2D

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[O--].[Zn++]

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DTXSID7035016

$$$$

     RDKit          2D

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O.O.O.O.O.C[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C.C[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)NC1C(C)(C)SC1(C)C

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DTXSID1035028

$$$$

     RDKit          2D

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[PbH2++].[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID2035069

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C(C=C1)[As](O)(O)=O

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DTXSID8035138

$$$$

     RDKit          2D

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> <smiles>
CCC(=O)OCCC1=CC=CC=C1

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DTXSID6035156

$$$$

     RDKit          2D

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> <smiles>
C(NC1=C2N=CN=C2N=CN1)C1=CC=CO1

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DTXSID9035175

$$$$

     RDKit          2D

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$$$$

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$$$$

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[Cl-].[Cu+]

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$$$$

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$$$$

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$$$$

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$$$$

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CCCCCCCCCC[C@H]1O[C@H]1CCCCC(C)C

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DTXSID4035548

$$$$

     RDKit          2D

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> <smiles>
[Na+].[O-]C1=C(C=CC=C1)[N+]([O-])=O

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DTXSID5035616

$$$$

     RDKit          2D

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CC1=CC1

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DTXSID2035643

$$$$

     RDKit          2D

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> <smiles>
[Na+].[O-]C1=C(CC2=CC=CC=C2)C=C(Cl)C=C1

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DTXSID7035644

$$$$

     RDKit          2D

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> <smiles>
[K+].OP(O)([O-])=O

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DTXSID0035667

$$$$

     RDKit          2D

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> <smiles>
[Fe+3].[O-]P([O-])([O-])=O

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DTXSID9035672

$$$$

     RDKit          2D

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> <smiles>
[NH4+].[Br-]

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DTXSID8035681

$$$$

     RDKit          2D

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> <smiles>
[Cu++].NCC[O-].NCC[O-]

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DTXSID2035693

$$$$

     RDKit          2D

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> <smiles>
[Na+].CCC(C)(C)C1=CC=C([O-])C=C1

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DTXSID7035725

$$$$

     RDKit          2D

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CCCC\C=C/CCCCCCCCCCOC(C)=O

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DTXSID6035730

$$$$

     RDKit          2D

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> <smiles>
CCC\C=C/CCCCCCCO

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DTXSID5035741

$$$$

     RDKit          2D

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> <smiles>
CC1CCC(C(O)C1)C(C)(C)O

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DTXSID0035744

$$$$

     RDKit          2D

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[Cl-].Cl\C=C/C[N+]12CN3CN(CN(C3)C1)C2

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DTXSID0035748

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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[Cl-].C[N+]12CN3CN(CN(C3)C1)C2

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     RDKit          2D

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[K+].[K+].[O-]P([O-])=O

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DTXSID9035961

$$$$

     RDKit          2D

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Cl.CCN(CC)CCOCC1=CC=C(C)C=C1

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DTXSID9035969

$$$$

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DTXSID2036112

$$$$

     RDKit          2D

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[Na+].CCCCCCCCOS([O-])(=O)=O

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DTXSID9036226

$$$$

     RDKit          2D

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> <smiles>
[Na+].CCCCCCCCCCOS([O-])(=O)=O

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DTXSID4036229

$$$$

     RDKit          2D

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[K+].[K+].[O-]C([O-])=O

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DTXSID2036245

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCN(C)C

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$$$$

     RDKit          2D

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[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O

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DTXSID9036307

$$$$

     RDKit          2D

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CCC(=O)OC1CC2CC1C1CC=CC21

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DTXSID8036312

$$$$

     RDKit          2D

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[He]

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$$$$

     RDKit          2D

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O[Al](O)O

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DTXSID2036405

$$$$

     RDKit          2D

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[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

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$$$$

     RDKit          2D

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CCCCCCCCN1CCCC1=O

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DTXSID4036435

$$$$

     RDKit          2D

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  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
  4 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  8  2  1  0
 18  9  1  0
 17 11  1  0
M  END
> <smiles>
CC1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C

> <DTXSID>
DTXSID9036438

$$$$

     RDKit          2D

 24 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    6.5000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
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    0.0000    8.5000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1  15  -1  19  -1  23  -1
M  END
> <smiles>
[K+].[K+].[K+].[K+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID3036442

$$$$

     RDKit          2D

 13  8  0  0  0  0  0  0  0  0999 V2000
    3.5981    0.0000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    4.5981    0.0000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
    5.5981    0.0000    0.0000 K   0  0  0  0  0 15  0  0  0  0  0  0
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    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.3481    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  2  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1   7  -1  11  -1  12  -1
M  END
> <smiles>
[K+].[K+].[K+].[K+].[O-]P([O-])(=O)OP([O-])([O-])=O

> <DTXSID>
DTXSID3036446

$$$$

     RDKit          2D

 38 39  0  0  0  0  0  0  0  0999 V2000
   11.5000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   12.5000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0000   15.5885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   17.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   14.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
 24 37  1  0
 37 38  2  0
 12  7  1  0
 20 15  1  0
 38 21  1  0
 32 27  1  0
M  CHG  4   1   1   2   1   3  -1  34  -1
M  END
> <smiles>
[Na+].[Na+].[O-]S(=O)(=O)C1=CC=CC=C1C=CC1=CC=C(C=C1)C1=CC=C(C=CC2=CC=CC=C2S([O-])(=O)=O)C=C1

> <DTXSID>
DTXSID6036467

$$$$

     RDKit          2D

 42 37  0  0  0  0  0  0  0  0999 V2000
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    0.0000    5.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
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    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6817    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2798    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9808   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1327   -5.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6327   -3.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  2  0
 23 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 35 39  1  0
 39 40  1  0
 39 41  2  0
 39 42  2  0
M  CHG  8   1   1   2   1   3   1   4   1  27  -1  30  -1  37  -1  40  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCCCCCCCCN(C(CC([O-])=O)C([O-])=O)C(=O)CC(C([O-])=O)S([O-])(=O)=O

> <DTXSID>
DTXSID5036478

$$$$

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    1.0365   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  1  1
  9 10  1  0
  8 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 23 22  1  6
  8  1  1  0
 23 13  1  0
 23  1  1  0
 20 14  1  0
M  END
> <smiles>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <DTXSID>
DTXSID3036496

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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> <smiles>
NC1=CC=C(C=C1)C1=CC=C(N)C=C1[N+]([O-])=O

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DTXSID4036859

$$$$

     RDKit          2D

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> <smiles>
[Al+3].CC(O)C([O-])=O.CC(O)C([O-])=O.CC(O)C([O-])=O

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DTXSID9036989

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     RDKit          2D

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> <smiles>
O.O.O.O.O.O.[Al+3].[Cl-].[Cl-].[Cl-]

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DTXSID8036990

$$$$

     RDKit          2D

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[K+].F[B-](F)(F)F

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DTXSID6037015

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].[O-]C(=O)C([O-])=O

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DTXSID1037018

$$$$

     RDKit          2D

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[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C

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DTXSID5037028

$$$$

     RDKit          2D

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[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O

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$$$$

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CC(C)(S)[C@@H](N)C(O)=O

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DTXSID6037069

$$$$

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[Na+].[O-]C(=O)C(Cl)Cl

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[Na+].[O-]C(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

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DTXSID6037512

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CCOP(=O)(OCC)OC1=CC=C2C(C)=C(Cl)C(=O)OC2=C1

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DTXSID1037513

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COP(=O)(OC)O\C(C)=C\C(=O)OC(C)C1=CC=CC=C1

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DTXSID6037514

$$$$

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CNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)C

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DTXSID1037515

$$$$

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CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=C(C=CC=C2)C1=O

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$$$$

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CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC

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DTXSID5037527

$$$$

     RDKit          2D

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CCSC1=NC(NC(C)C)=NC(NC(C)C)=N1

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DTXSID9037533

$$$$

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CCOP(=S)(OCC)SCCS(=O)CC

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DTXSID4037536

$$$$

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CCOP(=O)(OCC)SCSP(=S)(OCC)OCC

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DTXSID4037538

$$$$

     RDKit          2D

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     RDKit          2D

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DTXSID3037541

$$$$

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CC(Cl)(Cl)C(=O)OCCOC1=CC(Cl)=C(Cl)C=C1Cl

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DTXSID3037543

$$$$

     RDKit          2D

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CCSCC1=C(OC(=O)NC)C=CC=C1

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DTXSID3037545

$$$$

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CN(C)C(=O)NC1=CC=CC=C1

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$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC=C(OC2=C(C=C(C=C2)C(F)(F)F)[N+]([O-])=O)C=C1

> <DTXSID>
DTXSID7037553

$$$$

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M  END
> <smiles>
CCOP(=S)(OCC)SCC(=O)NC(C)C

> <DTXSID>
DTXSID8037627

$$$$

     RDKit          2D

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M  END
> <smiles>
CS(O)(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN

> <DTXSID>
DTXSID6037649

$$$$

     RDKit          2D

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M  END
> <smiles>
C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C2=C1C=CC=C2O

> <DTXSID>
DTXSID0037653

$$$$

     RDKit          2D

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M  END
> <smiles>
CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1

> <DTXSID>
DTXSID7037680

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <DTXSID>
DTXSID8037706

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <DTXSID>
DTXSID3037707

$$$$

     RDKit          2D

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> <smiles>
[NH4+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

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DTXSID8037708

$$$$

     RDKit          2D

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> <smiles>
[K+].[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

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DTXSID3037709

$$$$

     RDKit          2D

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> <smiles>
CC(C1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <DTXSID>
DTXSID2037712

$$$$

     RDKit          2D

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DTXSID7037717

$$$$

     RDKit          2D

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> <smiles>
COB(OC)OC

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DTXSID0037738

$$$$

     RDKit          2D

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> <smiles>
OC1=CC=C(NC2=CC=CC=C2)C=C1

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DTXSID5037739

$$$$

     RDKit          2D

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C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1

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DTXSID4037748

$$$$

     RDKit          2D

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CC\C=C/CCOC(=O)C1=C(O)C=CC=C1

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DTXSID8037750

$$$$

     RDKit          2D

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M  END
> <smiles>
C=CCOC1=NC(OCC=C)=NC(OCC=C)=N1

> <DTXSID>
DTXSID8037754

$$$$

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC(CO)C1=CC=CC=C1

> <DTXSID>
DTXSID8037756

$$$$

     RDKit          2D

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M  END
> <smiles>
C=CCCCCCCCCC=O

> <DTXSID>
DTXSID3037757

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
[2H]C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H]

> <DTXSID>
DTXSID7037769

$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCNC1=NC(O)=NC(NC(C)C)=N1

> <DTXSID>
DTXSID6037807

$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID6038299

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1

> <DTXSID>
DTXSID8038300

$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID8038304

$$$$

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=CC(Cl)=C1

> <DTXSID>
DTXSID3038305

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=C(Cl)C=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1

> <DTXSID>
DTXSID8038306

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C=C1

> <DTXSID>
DTXSID2038310

$$$$

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC1=NC(Cl)=C(Cl)C=C1Cl

> <DTXSID>
DTXSID7038317

$$$$

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
Cl[C@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

> <DTXSID>
DTXSID6038326

$$$$

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[H][C@]12C[C@@H](Cl)[C@H](Cl)[C@@]1([H])[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

> <DTXSID>
DTXSID4038346

$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCOP(=S)(CC)OC1=C(Cl)C=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID9038420

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOP(=O)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl

> <DTXSID>
DTXSID1038666

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=C(O)C(=CC=C1)C(O)=O

> <DTXSID>
DTXSID9038686

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC(=O)C1=CC=CC=C1C(Cl)=O

> <DTXSID>
DTXSID8038691

$$$$

     RDKit          2D

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M  END
> <smiles>
O=C1NC2=C(C=CC=C2)C1=O

> <DTXSID>
DTXSID3038694

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)C1=CC=CC=C1

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DTXSID3038696

$$$$

     RDKit          2D

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> <smiles>
COC1=CC(=CC=C1N)[N+]([O-])=O

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DTXSID0038700

$$$$

     RDKit          2D

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> <smiles>
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DTXSID4038716

$$$$

     RDKit          2D

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> <smiles>
C1CCC=CC1

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DTXSID9038717

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)CCC(=O)OCC

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DTXSID2038732

$$$$

     RDKit          2D

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> <smiles>
BrN1C(=O)CCC1=O

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DTXSID2038738

$$$$

     RDKit          2D

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> <smiles>
CC1=CC2=C(NN=N2)C=C1

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DTXSID1038743

$$$$

     RDKit          2D

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> <smiles>
NNC(=O)NN

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DTXSID5038757

$$$$

     RDKit          2D

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> <smiles>
[Zn++].CC([O-])=O.CC([O-])=O

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DTXSID8038770

$$$$

     RDKit          2D

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> <smiles>
CC(C)C(=O)C(C)C

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DTXSID3038771

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1CCC(CC1)C(O)=O

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DTXSID2038788

$$$$

     RDKit          2D

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Cl.CCN(CC)C1=CC=C(N)C(C)=C1

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DTXSID1038799

$$$$

     RDKit          2D

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> <smiles>
CCCCOC(=O)CCC(C)=O

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DTXSID3038800

$$$$

     RDKit          2D

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C(NC1=NC=NC2=C1N=CN2C1CCCCO1)C1=CC=CC=C1

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DTXSID8038801

$$$$

     RDKit          2D

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C[Si]1(O[Si](C)(O[Si](C)(O[Si](C)(O1)C=C)C=C)C=C)C=C

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$$$$

     RDKit          2D

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C[Si](C)(O[Si](C)(C)C=C)C=C

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DTXSID7038810

$$$$

     RDKit          2D

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CCO[Si](C)(CCCN)OCC

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DTXSID2038817

$$$$

     RDKit          2D

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CCCCNCCCCCCNCCCC

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DTXSID6038823

$$$$

     RDKit          2D

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> <smiles>
NC1=CC(=CC=C1Cl)[N+]([O-])=O

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DTXSID6038827

$$$$

     RDKit          2D

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CCCC(=O)OC(C)(C)CC1=CC=CC=C1

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DTXSID5038830

$$$$

     RDKit          2D

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> <smiles>
COCCOC(=O)CC#N

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DTXSID0038831

$$$$

     RDKit          2D

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CO[Si](CCCN)(OC)OC

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DTXSID0038833

$$$$

     RDKit          2D

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NC1=C(C=C(C=C1)[N+]([O-])=O)C#N

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DTXSID0038839

$$$$

     RDKit          2D

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DTXSID3038852

$$$$

     RDKit          2D

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CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1

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DTXSID8038857

$$$$

     RDKit          2D

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DTXSID7038864

$$$$

     RDKit          2D

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OC1=CC(OC(=O)C2=CC=CC=C2)=CC=C1

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DTXSID1038878

$$$$

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$$$$

     RDKit          2D

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> <DTXSID>
DTXSID0038887

$$$$

     RDKit          2D

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CCCCOCCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1

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DTXSID0038910

$$$$

     RDKit          2D

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DTXSID5038919

$$$$

     RDKit          2D

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CC(C)(C1=CC(Br)=C(OCCO)C(Br)=C1)C1=CC(Br)=C(OCCO)C(Br)=C1

> <DTXSID>
DTXSID4038922

$$$$

     RDKit          2D

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CCCCCCOC1=C(C=CC=C1)C(O)=O

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DTXSID4038924

$$$$

     RDKit          2D

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NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <DTXSID>
DTXSID3038939

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID2039336

$$$$

     RDKit          2D

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> <smiles>
[Na+].[Na+].[Na+].[O-][As]([O-])([O-])=O

> <DTXSID>
DTXSID9039367

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O

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$$$$

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DTXSID7040154

$$$$

     RDKit          2D

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$$$$

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DTXSID5040176

$$$$

     RDKit          2D

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    1.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 Co  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  3   1  -1   2  -1   3   2
M  END
> <smiles>
[Cl-].[Cl-].[Co++]

> <DTXSID>
DTXSID9040180

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2990    0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <smiles>
FN(F)F

> <DTXSID>
DTXSID4040181

$$$$

     RDKit          2D

 11  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0000    0.0000    0.0000 Cd  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    5.0000    0.0000 Cd  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  6   6  -1   7  -1   8  -1   9  -1  10   2  11   2
M  END
> <smiles>
O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cd++].[Cd++]

> <DTXSID>
DTXSID4040183

$$$$

     RDKit          2D

 19  6  0  0  0  0  0  0  0  0999 V2000
    2.2990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    0.0000    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    7.2990    0.0000    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    8.0000    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    8.2990    0.0000    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
    1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
M  CHG  8   1  -1   2  -1   3  -1   4  -1   5  -1   6  -1   7   2   8   2
M  CHG  7   9   2  10   2  11   2  12  -1  14  -1  16  -1  18  -1
M  END
> <smiles>
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Zn++].[Zn++].[Zn++].[Zn++].[Zn++].[O-]C([O-])=O.[O-]C([O-])=O

> <DTXSID>
DTXSID4040212

$$$$

     RDKit          2D

  3  2  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 Ce  0  0  0  0  0  4  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END
> <smiles>
O=[Ce]=O

> <DTXSID>
DTXSID4040214

$$$$

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
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    2.5981   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
M  END
> <smiles>
COP(=O)(CCC(=O)NCO)OC

> <DTXSID>
DTXSID9040215

$$$$

     RDKit          2D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7500    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5490    5.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    7.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 10 30  2  0
 30  4  1  0
 23 18  1  0
M  CHG  2   1   1  14  -1
M  END
> <smiles>
[Na+].COC1=CC(OC)=NC(NC(=O)[N-]S(=O)(=O)C2=NC=CC=C2OCC(F)(F)F)=N1

> <DTXSID>
DTXSID8040222

$$$$

     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
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  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 16 10  1  0
 23 17  1  0
M  END
> <smiles>
OC(=O)\C=C/C(O)=O.NC1=NC(=NC(N)=N1)C1=CC(Cl)=CC=C1Cl

> <DTXSID>
DTXSID2040234

$$$$

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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M  END
> <smiles>
OCC1=CC(=O)C(O)=CO1

> <DTXSID>
DTXSID2040236

$$$$

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0
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 30  4  1  0
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M  END
> <smiles>
CNCC1=CC=C(CSCCN\C(NCC(O)C2=CC=C(O)C=C2)=N\S(C)(=O)=O)O1

> <DTXSID>
DTXSID6040240

$$$$

     RDKit          2D

  5  3  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]P(=O)=O

> <DTXSID>
DTXSID6040244

$$$$

     RDKit          2D

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M  END
> <smiles>
OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl

> <DTXSID>
DTXSID1040245

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C(C)(C)C)C(C)(C)C(C)(C)SSSSSC(C)(C)C(C)(C)C(C)C(C)(C)C

> <DTXSID>
DTXSID5040259

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC(Cl)=C

> <DTXSID>
DTXSID4040262

$$$$

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <DTXSID>
DTXSID4040264

$$$$

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCN(CC)C1=C(C=C(C(N)=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

> <DTXSID>
DTXSID9040265

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](C2)OC(=O)CSC#N

> <DTXSID>
DTXSID4040266

$$$$

     RDKit          2D

  4  2  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   1   1   2  -1   3   1   4  -1
M  END
> <smiles>
[K+].[N-]=[N+]=[N-]

> <DTXSID>
DTXSID9040267

$$$$

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
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  9 18  1  0
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M  END
> <smiles>
CCC(C)C1=CC(=CC(=C1OC(=O)OC(C)C)[N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID4040268

$$$$

     RDKit          2D

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[Al]

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CCOP(=S)(OCC)OC1=CC=C(Cl)C=C1Cl

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DTXSID8040274

$$$$

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$$$$

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DTXSID8040278

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COP(=S)(OC1=CC(Cl)=C(Br)C=C1Cl)C1=CC=CC=C1

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DTXSID3040279

$$$$

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COP(=S)(OC)SCC1=CC=C(SP(=S)(OC)OC)C=C1

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DTXSID2040280

$$$$

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DTXSID1040293

$$$$

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DTXSID6040294

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CCCOC(=O)NCCCN(C)C

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DTXSID1040295

$$$$

     RDKit          2D

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OC(=O)C1=C(Cl)C(Cl)=CC=C1Cl

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DTXSID6040296

$$$$

     RDKit          2D

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CC(O)=O.CCCCCCCCCCCCCCCCCC1=NCCN1

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DTXSID1040297

$$$$

     RDKit          2D

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CNC(=O)O\N=C1/[C@@H](Cl)[C@@H]2C[C@H](C#N)[C@H]1C2

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DTXSID3040304

$$$$

     RDKit          2D

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CC(C)=CC1C(C(=O)OCC2=C(C)C=C(C)C=C2)C1(C)C

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DTXSID8040305

$$$$

     RDKit          2D

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> <smiles>
C[Hg]NC(=N)NC#N

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DTXSID8040309

$$$$

     RDKit          2D

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[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID7040314

$$$$

     RDKit          2D

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[Zn++].[O-]S([O-])(=O)=O

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DTXSID2040315

$$$$

     RDKit          2D

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[Cl-].[Cl-].[Ni++]

> <DTXSID>
DTXSID7040316

$$$$

     RDKit          2D

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M  END
> <smiles>
[Al+3].[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

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DTXSID2040317

$$$$

     RDKit          2D

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[Al+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID7040318

$$$$

     RDKit          2D

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> <smiles>
CCCCOC(=O)C1=CC(=O)CC(C)(C)O1

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DTXSID2040319

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C1=C(C=CC(OC2=CC=C(Cl)C=C2Cl)=C1)[N+]([O-])=O

> <DTXSID>
DTXSID1040320

$$$$

     RDKit          2D

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> <smiles>
[Na+].CC1=CC=C(C=C1)S(=O)(=O)[N-]Cl

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DTXSID6040321

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)OC1=CC=CC(=C1)C(C)C

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DTXSID1040324

$$$$

     RDKit          2D

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OC(=O)C(Cl)(Cl)Cl.CN(C)C(=O)NC1=CC=C(Cl)C=C1

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DTXSID6040325

$$$$

     RDKit          2D

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CC(=N)NP(=S)(OC1=CC=C(Cl)C=C1)OC1=CC=C(Cl)C=C1

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$$$$

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[O-][N+](=O)C1=CC(=C(NC2=CC(=CC=C2Cl)C(F)(F)F)C(=C1)[N+]([O-])=O)C(F)(F)F

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CCOC(=O)C1=NOC(C1)(C1=CC=CC=C1)C1=CC=CC=C1

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O.O.O.[Na+].CNC([S-])=S

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DTXSID2040361

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OC1=C(C=C(Cl)C=C1)C(=O)NC1=CC=C(C=C1Cl)[N+]([O-])=O

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     RDKit          2D

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FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1

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DTXSID1040372

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     RDKit          2D

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> <smiles>
FC(F)(F)OC1=CC=C(NC(=O)NN=C(CC2=CC=C(C=C2)C#N)C2=CC=CC(=C2)C(F)(F)F)C=C1

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$$$$

     RDKit          2D

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[H][C@]1(O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)O[C@H](C)[C@H](C[C@@H]1N)NC(=N)C(O)=O

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DTXSID1040374

$$$$

     RDKit          2D

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CCC(O)CO

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DTXSID6040375

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     RDKit          2D

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C[N+](C)(C)CCO.[O-]C1=CCC(=O)N=N1

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DTXSID1040376

$$$$

     RDKit          2D

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OCC[NH+]1CCN(CCS([O-])(=O)=O)CC1

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> <smiles>
NCCOB(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID0040389

$$$$

     RDKit          2D

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> <smiles>
[Cl-].[Cs+]

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DTXSID3040435

$$$$

     RDKit          2D

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DTXSID8040438

$$$$

     RDKit          2D

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CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1

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DTXSID2040446

$$$$

     RDKit          2D

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> <smiles>
[Cl-].[Cl-].[Cu++]

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DTXSID7040449

$$$$

     RDKit          2D

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CC(C)(C)C1=CC=C(CCOC2=NC=NC3=C2C=CC=C3)C=C1

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DTXSID4040476

$$$$

     RDKit          2D

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OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O[Fe]OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

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DTXSID4040478

$$$$

     RDKit          2D

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NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

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DTXSID6040537

$$$$

     RDKit          2D

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O.O.O.O.O.O.O.[Mg++].[O-]S([O-])(=O)=O

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> <smiles>
CSCC[C@H](N)C(O)=O

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DTXSID5040548

$$$$

     RDKit          2D

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ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1

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DTXSID9040554

$$$$

     RDKit          2D

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> <smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C([O-])=O

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DTXSID6040581

$$$$

     RDKit          2D

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CS(O)(=O)=O.CCCN1C[C@H](CSC)C[C@H]2[C@H]1CC1=CNC3=CC=CC2=C13

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DTXSID6040583

$$$$

     RDKit          2D

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CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO

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DTXSID1040586

$$$$

     RDKit          2D

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[Br-].C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

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$$$$

     RDKit          2D

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[Na+].CC(=O)C([O-])=O

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DTXSID6040614

$$$$

     RDKit          2D

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[Cl-].[Cl-].[Sr++]

> <DTXSID>
DTXSID6040616

$$$$

     RDKit          2D

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DTXSID9040631

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CC1=CC=CC(C)=C1NC1=NCCCS1

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CC(C)C(Br)C(=O)NC(N)=O

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DTXSID1040661

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CC1=CC(C(C#N)C2=CC=C(Cl)C=C2)=C(Cl)C=C1NC(=O)C1=CC(I)=CC(I)=C1O

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DTXSID6040662

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     RDKit          2D

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CCN(C(=O)C=CC)C1=CC=CC=C1C

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DTXSID6040664

$$$$

     RDKit          2D

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OC(=O)C1CC1

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DTXSID1040665

$$$$

     RDKit          2D

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CN1C=CC(=O)C(O)=C1C

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DTXSID6040666

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CC(C)OP(F)(=O)OC(C)C

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DTXSID1040667

$$$$

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OCCN(CCO)C1=NC(N2CCCCC2)=C2N=C(N=C(N3CCCCC3)C2=N1)N(CCO)CCO

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DTXSID6040668

$$$$

     RDKit          2D

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COC(=O)NC1=NC2=CC(SC3=CC=CC=C3)=CC=C2N1

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DTXSID0040672

$$$$

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DTXSID0040678

$$$$

     RDKit          2D

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DTXSID5040679

$$$$

     RDKit          2D

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CCN1C=C(C(O)=O)C(=O)C2=C1C(F)=C(N1CCNC(C)C1)C(F)=C2

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DTXSID4040680

$$$$

     RDKit          2D

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[Cl-].[Cl-].[Mn++]

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DTXSID9040681

$$$$

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DTXSID4040682

$$$$

     RDKit          2D

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DTXSID9040685

$$$$

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$$$$

     RDKit          2D

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DTXSID3040691

$$$$

     RDKit          2D

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CCCCOC(=O)C1=CC=CC=C1

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DTXSID8040694

$$$$

     RDKit          2D

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> <smiles>
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DTXSID3040697

$$$$

     RDKit          2D

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CC(C)COP(=O)(OCC(C)C)OCC(C)C

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DTXSID8040698

$$$$

     RDKit          2D

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OC(=O)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

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DTXSID3040699

$$$$

     RDKit          2D

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CO[Si](OC)(OC)C1=CC=CC=C1

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DTXSID5040700

$$$$

     RDKit          2D

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CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC

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DTXSID0040701

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(Cl)C=C1Cl

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DTXSID5040702

$$$$

     RDKit          2D

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CC(C)(C)C1=CC=C(C=C1)C(O)=O

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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DTXSID3040728

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(C=C1)N=C=O

> <DTXSID>
DTXSID7040732

$$$$

     RDKit          2D

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Cl[Sn](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID2040733

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)COC(=O)C1=C(O)C=CC=C1

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DTXSID7040734

$$$$

     RDKit          2D

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Cl.Cl.OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID2040737

$$$$

     RDKit          2D

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Cl.CN(C)CCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2

> <DTXSID>
DTXSID7040738

$$$$

     RDKit          2D

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Cl.C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O

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DTXSID2040739

$$$$

     RDKit          2D

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DTXSID3040801

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NC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34

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$$$$

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DTXSID9041023

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     RDKit          2D

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> <smiles>
[NH4+].[NH4+].[Fe++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

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DTXSID4041028

$$$$

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CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(O)=O

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DTXSID8041030

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     RDKit          2D

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> <smiles>
NO

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DTXSID7041043

$$$$

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[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(O)=O

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     RDKit          2D

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N[C@@H](CCCNC(N)=N)C(O)=O

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DTXSID6041056

$$$$

     RDKit          2D

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CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCC1=CC=CC=C1

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$$$$

     RDKit          2D

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Cl[Pb]Cl

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DTXSID1041059

$$$$

     RDKit          2D

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DTXSID0041060

$$$$

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     RDKit          2D

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[Br-].CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C

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DTXSID9041075

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CCN(CC1=CC=C(Cl)N=C1)C(\NC)=C\[N+]([O-])=O

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CN(CC1=CC=CC=C1)N=O

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DTXSID3041081

$$$$

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CC1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C(O)=O)C3=O

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C1CCN2N=NN=C2CC1

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NNCCC1=CC=CC=C1

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$$$$

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[K+].O[As](O)([O-])=O

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$$$$

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NCCCCN

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[Na+].[I-]

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CCCCCC\C=C/CCCCCCCC=O

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     RDKit          2D

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> <smiles>
[Na+].[O-]C(=O)\C=C/Cl

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$$$$

     RDKit          2D

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CC(C\N=C\C1=CC=CC=C1O)\N=C\C1=CC=CC=C1O

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     RDKit          2D

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CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

> <DTXSID>
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$$$$

     RDKit          2D

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> <smiles>
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DTXSID2041204

$$$$

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CNNC

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CN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)C)C1

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$$$$

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$$$$

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$$$$

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$$$$

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CCOC(=O)CC1(C)OCCO1

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DTXSID3041241

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CCCCCCCCCCCCN(CCCN)CCCN

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DTXSID3041243

$$$$

     RDKit          2D

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OCCCO

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DTXSID8041246

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C1=CC(O)=C(C=C1O)C(C)(C)C

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DTXSID8041248

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CCN(CC)C1=NC(NC2=C(C=CC(=C2)S([O-])(=O)=O)S([O-])(=O)=O)=NC(NC2=CC(=C(\C=C\C3=C(C=C(NC4=NC(=NC(NC5=C(C=CC(=C5)S([O-])(=O)=O)S([O-])(=O)=O)=N4)N(CC)CC)C=C3)S([O-])(=O)=O)C=C2)S([O-])(=O)=O)=N1

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DTXSID3041249

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C(N)C2=C1C(=O)C1=CC=CC=C1C2=O

> <DTXSID>
DTXSID2041252

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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CC(CCOC(C)=O)CC(C)(C)C

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$$$$

     RDKit          2D

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DTXSID0041274

$$$$

     RDKit          2D

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CC1(C)CC(O)CC(C)(C)N1[O]

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$$$$

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DTXSID8041290

$$$$

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DTXSID3041295

$$$$

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DTXSID8041296

$$$$

     RDKit          2D

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CCC1CCC(=O)O1

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DTXSID8041298

$$$$

     RDKit          2D

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CCCCCCC1(C)CCC(=O)O1

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DTXSID3041299

$$$$

     RDKit          2D

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DTXSID0041301

$$$$

     RDKit          2D

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OC1=CC(O)=C(C=C1)C(=O)C1=CC=C(O)C=C1O

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DTXSID5041306

$$$$

     RDKit          2D

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[Na+].OC1=C(Cl)C=C(Cl)C(Cl)=C1CC1=C(Cl)C(Cl)=CC(Cl)=C1[O-]

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DTXSID4041313

$$$$

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DTXSID9041316

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=C(I)C(I)=CC(I)=C1

> <DTXSID>
DTXSID4041317

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)OC1=C(C)C(C)=CC(C)=C1

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DTXSID9041318

$$$$

     RDKit          2D

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DTXSID3041320

$$$$

     RDKit          2D

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CCCCOCCOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID3041328

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)COC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID8041329

$$$$

     RDKit          2D

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> <smiles>
CC(C)OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID7041332

$$$$

     RDKit          2D

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> <smiles>
[Na+].[O-]C1=C(Cl)C=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID7041336

$$$$

     RDKit          2D

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COCCCNC1=NC(SC)=NC(NCCCOC)=N1

> <DTXSID>
DTXSID6041341

$$$$

     RDKit          2D

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DTXSID6041345

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID0041355

$$$$

     RDKit          2D

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[Na+].[O-]C(=O)CCCOC1=CC=C(Cl)C=C1Cl

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DTXSID5041356

$$$$

     RDKit          2D

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CCCCC\C=C/C=C/C(=O)OCC

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$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(N)C=C1N

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DTXSID5041358

$$$$

     RDKit          2D

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CC1(C)OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1

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$$$$

     RDKit          2D

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DTXSID3041372

$$$$

     RDKit          2D

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DTXSID3041376

$$$$

     RDKit          2D

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DTXSID7041388

$$$$

     RDKit          2D

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CC(=O)C1=CC2=CC=CC=C2C=C1

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DTXSID2041389

$$$$

     RDKit          2D

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DTXSID1041390

$$$$

     RDKit          2D

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CCC(C)S

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DTXSID1041396

$$$$

     RDKit          2D

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CCCCC(CC)(CO)CO

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DTXSID8041400

$$$$

     RDKit          2D

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CCOP(=O)(OCC)OC(=CCl)C1=CC(Cl)=CC=C1Cl

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DTXSID8041402

$$$$

     RDKit          2D

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CC1OP(Cl)(=S)OC2CCCCC12

> <DTXSID>
DTXSID2041410

$$$$

     RDKit          2D

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CC(=C)[C@@H]1CC=C(C)C(=O)C1

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DTXSID7041413

$$$$

     RDKit          2D

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DTXSID7041415

$$$$

     RDKit          2D

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CCC(CC)CO

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DTXSID2041416

$$$$

     RDKit          2D

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CCC(CC)C(O)=O

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DTXSID2041418

$$$$

     RDKit          2D

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C=CN1CCCCCC1=O

> <DTXSID>
DTXSID1041423

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CC(C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O

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$$$$

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$$$$

     RDKit          2D

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CCCCCCCCCCCC(=O)OCCSC#N

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DTXSID8041456

$$$$

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DTXSID7041463

$$$$

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DTXSID2041464

$$$$

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NC(=O)NC1=CC=C(Cl)C(Cl)=C1

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DTXSID2041468

$$$$

     RDKit          2D

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CNC(=O)OC1=CC(=CC(=C1)C(C)C)C(C)C

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DTXSID1041471

$$$$

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CCC(C)(O)C#CC(C)(O)CC

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DTXSID1041475

$$$$

     RDKit          2D

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CN1CC(O)N(C1=O)C1=NOC(=C1)C(C)(C)C

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DTXSID1041477

$$$$

     RDKit          2D

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OC(=O)C1CNC1

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DTXSID1041479

$$$$

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OCC=CCl

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$$$$

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CCCCCCCCS(=O)CCCCl

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DTXSID5041483

$$$$

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$$$$

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CNC(=O)OC1=CC=C(SC)C(C)=C1

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$$$$

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DTXSID0041486

$$$$

     RDKit          2D

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DTXSID9041491

$$$$

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DTXSID4041494

$$$$

     RDKit          2D

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DTXSID4041496

$$$$

     RDKit          2D

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DTXSID9041497

$$$$

     RDKit          2D

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DTXSID1041500

$$$$

     RDKit          2D

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DTXSID6041503

$$$$

     RDKit          2D

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DTXSID1041508

$$$$

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[Na+].[O-]C1=C(C=C(Cl)C=C1)C1=CC=CC=C1

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DTXSID5041510

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC1=C(O)C(=O)C=CO1

> <DTXSID>
DTXSID5041516

$$$$

     RDKit          2D

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> <smiles>
CC1OC(C)=C(O)C1=O

> <DTXSID>
DTXSID0041517

$$$$

     RDKit          2D

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> <smiles>
NCCCN1CCOCC1

> <DTXSID>
DTXSID4041521

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC=C(C=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID9041522

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC=[N+]([O-])C=C1

> <DTXSID>
DTXSID9041524

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC1(C)CC(=O)CC(C)(C)N1

> <DTXSID>
DTXSID4041527

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CCCCC(CC)CCC(CC(C)C)OS([O-])(=O)=O

> <DTXSID>
DTXSID3041530

$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
ClC1=C(Cl)C(=O)OC1OC1OC(=O)C(Cl)=C1Cl

> <DTXSID>
DTXSID8041533

$$$$

     RDKit          2D

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> <smiles>
CC1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <DTXSID>
DTXSID2041543

$$$$

     RDKit          2D

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> <smiles>
CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C

> <DTXSID>
DTXSID7041544

$$$$

     RDKit          2D

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DTXSID2041545

$$$$

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CCCC1=NC(C)=CC(OC(=O)N(C)C)=N1

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DTXSID2041549

$$$$

     RDKit          2D

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CC1=CC(C)=C(O)C(=C1)C(C)(C)C

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DTXSID6041551

$$$$

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[Na+].CCCCC(CC)CCC(CCC(CC)CC)OS([O-])(=O)=O

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DTXSID1041552

$$$$

     RDKit          2D

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NC(=O)CCl

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DTXSID9041570

$$$$

     RDKit          2D

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CC(C)N(C(=O)CO)C1=CC=C(F)C=C1

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DTXSID4041571

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)CSP(=S)(OCC)OCC

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DTXSID9041572

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)CP(=O)(OCC)OCC

> <DTXSID>
DTXSID4041573

$$$$

     RDKit          2D

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> <smiles>
OC(=O)COCC(O)=O

> <DTXSID>
DTXSID4041575

$$$$

     RDKit          2D

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COC(=O)CCl

> <DTXSID>
DTXSID9041576

$$$$

     RDKit          2D

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OC(=O)C(F)(F)F

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DTXSID9041578

$$$$

     RDKit          2D

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N#CCNCC#N

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DTXSID3041580

$$$$

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> <smiles>
CCOC(=O)CSP(=O)(OCC)OCC

> <DTXSID>
DTXSID8041581

$$$$

     RDKit          2D

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CCC1=CC2=C(C=C1C(C)=O)C(C)(C)CCC2(C)C

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DTXSID3041582

$$$$

     RDKit          2D

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> <smiles>
CC1(C)[C@@H](\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC(OC2=CC=CC=C2)=CC=C1

> <DTXSID>
DTXSID3041584

$$$$

     RDKit          2D

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> <smiles>
ClCC(=O)N(CC=C)CC=C

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DTXSID2041591

$$$$

     RDKit          2D

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CNC(=O)OC1=CC(C)=C(N(CC=C)CC=C)C(C)=C1

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DTXSID7041592

$$$$

     RDKit          2D

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[Na+].O=[Al-]=O

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DTXSID3051206

$$$$

     RDKit          2D

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COCCNC(=O)CSP(=S)(OC)OC

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DTXSID2041595

$$$$

     RDKit          2D

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CCC1=CC=CC(CC)=C1N(CNC(C)=O)C(=O)CCl

> <DTXSID>
DTXSID7041596

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C

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DTXSID2041622

$$$$

     RDKit          2D

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> <smiles>
IC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1

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DTXSID7041623

$$$$

     RDKit          2D

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> <smiles>
ON=C1C=CC(C=C1)=NNC(=O)C1=CC=CC=C1

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DTXSID2041624

$$$$

     RDKit          2D

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> <smiles>
CC1=C(C)C=C(C=O)C=C1

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DTXSID2041626

$$$$

     RDKit          2D

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O=C(NC1=CC=CC=C1SSC1=C(NC(=O)C2=CC=CC=C2)C=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID7041629

$$$$

     RDKit          2D

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> <smiles>
CC(OC(C)=O)C1=CC=CC=C1

> <DTXSID>
DTXSID6041636

$$$$

     RDKit          2D

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OCCCC1=CC=CC=C1

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DTXSID6041638

$$$$

     RDKit          2D

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CCCCC(CC)COC(=O)C1=CC=CC=C1

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DTXSID4041654

$$$$

     RDKit          2D

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OC(=O)C1=C(O)C(Cl)=CC=C1Cl

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DTXSID9041657

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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FB(F)F

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DTXSID7041677

$$$$

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OC1=C(Br)C=C(C=C1Br)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC(Br)=C(O)C(Br)=C1

> <DTXSID>
DTXSID6041682

$$$$

     RDKit          2D

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> <smiles>
COP(=S)(OC)OC1=C(Cl)C=C(Br)C(Cl)=C1

> <DTXSID>
DTXSID1041683

$$$$

     RDKit          2D

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CCOP(=S)(OCC)OC1=C(Cl)C=C(Br)C(Cl)=C1

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DTXSID6041684

$$$$

     RDKit          2D

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NC1=C(Br)C(=O)N(N=C1)C1=CC=CC=C1

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DTXSID1041685

$$$$

     RDKit          2D

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> <smiles>
CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C

> <DTXSID>
DTXSID6041688

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)OC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C

> <DTXSID>
DTXSID0041690

$$$$

     RDKit          2D

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CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C

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DTXSID5041691

$$$$

     RDKit          2D

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CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC

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DTXSID5041697

$$$$

     RDKit          2D

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    1.5000    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 11 14  2  0
M  END
> <smiles>
CNC(=O)O\N=C(/C)C(C)S(C)(=O)=O

> <DTXSID>
DTXSID0041698

$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
M  END
> <smiles>
CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID5041699

$$$$

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
M  END
> <smiles>
CCCCOC(=O)CCC

> <DTXSID>
DTXSID7041702

$$$$

     RDKit          2D

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2990    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    3.2990    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -6.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -9.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -6.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -9.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 18 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  2  0
 37 40  2  0
 26 41  1  0
 41 42  2  0
  8 43  1  0
 43 44  1  0
 43 45  2  0
 43 46  2  0
 11  4  1  0
 42 13  1  0
 25 14  1  0
 35 28  1  0
 22 17  1  0
M  CHG  4   1   1   2   1  38  -1  44  -1
M  END
> <smiles>
[Na+].[Na+].CC1=CC(C)=C(C(C)=C1NC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C(NC2=C(C)C=C(C)C(=C2C)S([O-])(=O)=O)C=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID2041705

$$$$

     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
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    5.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
  5 21  1  0
 21 22  1  0
 21 23  2  0
  9  4  1  0
 13  8  1  0
M  CHG  8   1   1   2   1   3  -1  15  -1  18   1  19  -1  21   1  22  -1
M  END
> <smiles>
[Na+].[Na+].[O-]C1=C(C=C(C2=C1C=C(C=C2)S([O-])(=O)=O)[N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID1041718

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.5000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 11  6  1  0
 26 14  1  0
 24 19  1  0
M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]S(=O)(=O)C1=CC=CC(=C1)\N=N\C1=CC=C(NC2=CC=CC=C2)C=C1

> <DTXSID>
DTXSID5041722

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
  6 11  1  0
 11 12  2  0
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 13 15  1  0
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 12  3  1  0
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M  END
> <smiles>
CNC1=CC=C(NCCO)C2=C1C(=O)C1=C(C=CC=C1)C2=O

> <DTXSID>
DTXSID9041730

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=CC=C(C=C1)N=NC1=CC=C(C=C1)S(O)(=O)=O

> <DTXSID>
DTXSID4041731

$$$$

     RDKit          2D

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 13  7  1  0
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M  CHG  2  14   1  15  -1
M  END
> <smiles>
CC(=O)C(\N=N\C1=CC=C(Cl)C=C1[N+]([O-])=O)C(=O)NC1=CC=C2NC(=O)NC2=C1

> <DTXSID>
DTXSID9041732

$$$$

     RDKit          2D

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M  END
> <smiles>
COC1=CC(OC)=C(Cl)C=C1NC(=O)C1=CC2=CC=CC=C2C(\N=N\C2=CC(=CC=C2OC)C(=O)NC2=CC=C(C=C2)C(N)=O)=C1O

> <DTXSID>
DTXSID4041733

$$$$

     RDKit          2D

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M  END
> <smiles>
C\C(O)=C(\N=N\C1=CC=C(C)C=C1[N+]([O-])=O)/C(=O)NC1=CC=CC=C1

> <DTXSID>
DTXSID4041735

$$$$

     RDKit          2D

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DTXSID9041736

$$$$

     RDKit          2D

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C[C@]12C3CCC(O3)[C@@]1(C)C(=O)OC2=O

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DTXSID7041752

$$$$

     RDKit          2D

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CN(C)C(=S)SCN1CCOCC1

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DTXSID2041753

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)OC1=C(Cl)C=C(C)C(C)=C1

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DTXSID7041754

$$$$

     RDKit          2D

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> <smiles>
CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1

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DTXSID7041756

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)F

> <DTXSID>
DTXSID2041757

$$$$

     RDKit          2D

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M  END
> <smiles>
[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CC

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DTXSID2041759

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cl-].CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1

> <DTXSID>
DTXSID6041761

$$$$

     RDKit          2D

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M  END
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[Na+].Cl[N-]S(=O)(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID6041763

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=C(Cl)C=C(NC(NC=O)C(Cl)(Cl)Cl)C=C1

> <DTXSID>
DTXSID1041764

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)C1=NC(=NC(Cl)=N1)N(CC)CC

> <DTXSID>
DTXSID6041765

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(CSC2=CC=C(Cl)C=C2)C=C1

> <DTXSID>
DTXSID1041766

$$$$

     RDKit          2D

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> <smiles>
ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl

> <DTXSID>
DTXSID6041767

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(Cl)=CC(SC2=C(O)C(C)=CC(Cl)=C2)=C1O

> <DTXSID>
DTXSID1041768

$$$$

     RDKit          2D

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> <smiles>
CC(OC(=O)NC1=CC(Cl)=CC=C1)C#C

> <DTXSID>
DTXSID6041769

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C(Cl)CC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID5041770

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(SN=NC2=CC(Cl)=C(Cl)C=C2Cl)C=C1

> <DTXSID>
DTXSID0041771

$$$$

     RDKit          2D

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FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC(Cl)=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C(Cl)=C1

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DTXSID5041772

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=NC2=C(N1)C=CC(Cl)=C2Cl

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DTXSID0041773

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC=C(OC2=C(Cl)C=C(Cl)C=C2Cl)C=C1

> <DTXSID>
DTXSID0041775

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C(Cl)(Cl)CCl

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DTXSID0041777

$$$$

     RDKit          2D

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> <smiles>
CC(C)OC(=O)C(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

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DTXSID5041778

$$$$

     RDKit          2D

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> <smiles>
[Cl-].CCCC[P+](CCCC)(CCCC)CC1=C(Cl)C=C(Cl)C=C1

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DTXSID0041779

$$$$

     RDKit          2D

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> <smiles>
ClC1=C(Cl)C2=C(N=CC=N2)C(Cl)=C1Cl

> <DTXSID>
DTXSID4041781

$$$$

     RDKit          2D

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> <smiles>
NC(=S)C1=C(Cl)C=CC=C1Cl

> <DTXSID>
DTXSID4041783

$$$$

     RDKit          2D

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COP(=S)(OC)OC1=CC=C(C(Cl)=C1)[N+]([O-])=O

> <DTXSID>
DTXSID9041784

$$$$

     RDKit          2D

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     RDKit          2D

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DTXSID3041798

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DTXSID8041799

$$$$

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CN(C)C1=CC(C)=NC(Cl)=N1

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DTXSID0041800

$$$$

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[Cu++].[O-]C(=O)C([O-])=O

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DTXSID0041802

$$$$

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[Cu+].[I-]

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DTXSID5041803

$$$$

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[Cu]S[Cu]

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DTXSID0041804

$$$$

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CCOP(=S)(OC1=CC=C(C=C1)C#N)C1=CC=CC=C1

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DTXSID5041805

$$$$

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COP(=S)(OC)OC1=CC=C(C=C1)C#N

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DTXSID0041806

$$$$

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CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N

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DTXSID5041807

$$$$

     RDKit          2D

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OS(=O)(=O)NC1CCCCC1

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DTXSID5041809

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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CC1CCC(CC1)C(C)(C)O

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DTXSID4041812

$$$$

     RDKit          2D

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CC1CCC(CO)CC1

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DTXSID9041813

$$$$

     RDKit          2D

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DTXSID9041815

$$$$

     RDKit          2D

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CCC(C)C1CCCCC1=O

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DTXSID4041818

$$$$

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CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

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DTXSID8041822

$$$$

     RDKit          2D

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CN(C)C(=O)NC1CCCCCCC1

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DTXSID8041824

$$$$

     RDKit          2D

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COC(=O)NC1=NC2=C(C=CC=C2)N1C(=O)NCCCCCC#N

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DTXSID3041825

$$$$

     RDKit          2D

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DTXSID8041826

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ClC1=CC=C(NC(=O)C2CC2)C=C1Cl

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DTXSID3041827

$$$$

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COP(=S)(OC)OC1=CC=C(C=C1)S(N)(=O)=O

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DTXSID8041828

$$$$

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CC(C)COCN(C(=O)CCl)C1=C(C)C=CC=C1C

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DTXSID2041836

$$$$

     RDKit          2D

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COP(=O)(OC)SCCSC

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DTXSID2041838

$$$$

     RDKit          2D

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CCOP(=S)(OCC)OCCSCC

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DTXSID7041839

$$$$

     RDKit          2D

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CCSCCOP(=S)(OC)OC

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DTXSID6041840

$$$$

     RDKit          2D

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CNC1=NC(SC)=NC(NC(C)C)=N1

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DTXSID6041842

$$$$

     RDKit          2D

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O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O

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COP(=S)(OC)OC1=CC=C(C=C1Cl)[N+]([O-])=O

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DTXSID0041850

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CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(O)=O

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CCOP(O)OCC

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$$$$

     RDKit          2D

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CN(C)P(F)(=O)N(C)C

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DTXSID8041870

$$$$

     RDKit          2D

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     RDKit          2D

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CCNC1=NC(SC)=NC(NC(C)C(C)C)=N1

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DTXSID3041873

$$$$

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CCCCC1=C(O)N=C(N=C1C)N(C)C

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DTXSID8041874

$$$$

     RDKit          2D

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COC(=O)CC(OP(=O)(OC)OC)=CC(=O)OC

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DTXSID3041875

$$$$

     RDKit          2D

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COC(=O)C1C2CC(C=C2)C1C(=O)OC

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DTXSID8041876

$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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[Na+].CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S([O-])(=O)=O

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DTXSID7041881

$$$$

     RDKit          2D

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CC(C)(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

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DTXSID7041883

$$$$

     RDKit          2D

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COP1(=S)OCC2=CC=CC=C2O1

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DTXSID7041885

$$$$

     RDKit          2D

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CNC(=O)OC1=C(C=CC=C1)C1OCCO1

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DTXSID2041886

$$$$

     RDKit          2D

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CCCSP(=O)(OCC)OC1=CC=C(SC2=CC=C(Cl)C=C2)C=C1

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DTXSID2041888

$$$$

     RDKit          2D

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Cl[As]1C2=C(NC3=C1C=CC=C3)C=CC=C2

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DTXSID6041890

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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NCCOCCN

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$$$$

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$$$$

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CCN(CCO)CCO

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$$$$

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ClC(Cl)(Cl)C(=O)OCCOC(=O)C(Cl)(Cl)Cl

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$$$$

     RDKit          2D

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CCO[Si](CC)(OCC)OCC

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$$$$

     RDKit          2D

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CCOC1=CC(OP(=S)(OC)OC)=NC(CC)=N1

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DTXSID7041964

$$$$

     RDKit          2D

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COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N(C)C

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CCCCC(CN1C=CN=C1)(C#N)C1=CC=CC=C1

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DTXSID7041968

$$$$

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> <smiles>
FC(F)(F)C1=NC2=C(C=C(Cl)C(Cl)=C2)N1C(=O)OC1=CC=CC=C1

> <DTXSID>
DTXSID2041969

$$$$

     RDKit          2D

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> <smiles>
CCC1=CC(OC(=O)NC)=CC(CC)=C1

> <DTXSID>
DTXSID6041971

$$$$

     RDKit          2D

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> <smiles>
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=C(F)C(F)=C1F

> <DTXSID>
DTXSID1041972

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(OS(=O)(=O)C2=CC=CC=C2)C=C1

> <DTXSID>
DTXSID6041973

$$$$

     RDKit          2D

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> <smiles>
COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O

> <DTXSID>
DTXSID6041975

$$$$

     RDKit          2D

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> <smiles>
[O--].[Fe++]

> <DTXSID>
DTXSID1041976

$$$$

     RDKit          2D

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> <smiles>
CC(C)OC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1

> <DTXSID>
DTXSID6041977

$$$$

     RDKit          2D

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> <smiles>
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1

> <DTXSID>
DTXSID1041978

$$$$

     RDKit          2D

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> <smiles>
FC1=CC=C(SCC2=CC=C(Cl)C=C2)C=C1

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DTXSID6041979

$$$$

     RDKit          2D

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CC(=O)NC1=CC=C(C)C(NS(=O)(=O)C(F)(F)F)=C1

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DTXSID5041980

$$$$

     RDKit          2D

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OC(=O)CF

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DTXSID0041981

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)COC(=O)C1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O

> <DTXSID>
DTXSID0041983

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC=C(OC2=C(F)C=C(Cl)C=C2Cl)C=C1

> <DTXSID>
DTXSID5041984

$$$$

     RDKit          2D

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CCCCOC(=O)C1(O)C2=C(C=CC=C2)C2=C1C=CC=C2

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DTXSID5041986

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=CC=CC(=C1)N1CC(CCl)C(Cl)C1=O

> <DTXSID>
DTXSID0041987

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)OC1=C(C=CC=C1)C1OC(C)C(C)O1

> <DTXSID>
DTXSID5041988

$$$$

     RDKit          2D

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DTXSID9041990

$$$$

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$$$$

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$$$$

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CCOP(=O)(OCC)N=C1SCS1

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$$$$

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N1C2=CC=CC=C2N=C1C1=CC=CO1

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$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O

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DTXSID4041997

$$$$

     RDKit          2D

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CC1(C)OC(CN1C(=O)C(Cl)Cl)C1=CC=CO1

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$$$$

     RDKit          2D

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CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO

> <DTXSID>
DTXSID3042003

$$$$

     RDKit          2D

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> <smiles>
[Na+].[Na+].OCCN(CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID8042008

$$$$

     RDKit          2D

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> <smiles>
[K+].CCN(CC([O-])=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <DTXSID>
DTXSID3042009

$$$$

     RDKit          2D

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> <smiles>
ON=CC=NO

> <DTXSID>
DTXSID2042014

$$$$

     RDKit          2D

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> <smiles>
NC(=N)NCCCCCCCCNCCCCCCCCNC(N)=N

> <DTXSID>
DTXSID7042015

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC(Br)=C(OC(=O)C=C)C2=C1C=CC=N2

> <DTXSID>
DTXSID7042017

$$$$

     RDKit          2D

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CC(OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1)C(O)=O

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DTXSID7042019

$$$$

     RDKit          2D

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FC(F)(F)C(F)(F)C(Cl)Cl

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DTXSID1042027

$$$$

     RDKit          2D

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FC(Cl)C(F)(F)C(F)(F)Cl

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DTXSID6042028

$$$$

     RDKit          2D

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$$$$

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CCN(CC)C1=NC(NC(C)C)=NC(Cl)=N1

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DTXSID8042056

$$$$

     RDKit          2D

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> <smiles>
CCCC(=O)OCCC(C)C

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DTXSID3042059

$$$$

     RDKit          2D

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CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2

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DTXSID2042060

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     RDKit          2D

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CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C

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DTXSID7042061

$$$$

     RDKit          2D

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> <smiles>
COP(N)(=S)OC1=C(C=CC=C1)C(=O)OC(C)C

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DTXSID7042063

$$$$

     RDKit          2D

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> <smiles>
CC(C)N1C(=O)NC(C)=C(Br)C1=O

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DTXSID2042064

$$$$

     RDKit          2D

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> <smiles>
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl

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DTXSID7042065

$$$$

     RDKit          2D

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CSC1=NN=C(C(=O)N1\N=C\C(C)C)C(C)(C)C

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DTXSID7042067

$$$$

     RDKit          2D

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CNC(=O)OC1=C(C=CC=C1)C(C)C

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DTXSID6042072

$$$$

     RDKit          2D

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CC(C)C1=CC=C(C)C(O)=C1

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DTXSID6042074

$$$$

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CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1

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CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C

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CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](\C=C(/C)C(=O)OC)C1(C)C

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$$$$

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CC1(C)[C@H](\C=C2/CCSC2=O)[C@@H]1C(=O)OCC1=COC(CC2=CC=CC=C2)=C1

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$$$$

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DTXSID0042084

$$$$

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     RDKit          2D

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     RDKit          2D

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$$$$

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CCCC(C)C1=CC(OC(=O)NC)=CC=C1

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DTXSID6042103

$$$$

     RDKit          2D

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> <smiles>
[Mg++].[O-]S([O-])(=O)=O

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DTXSID6042105

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C1=CC(C=C(C#N)C#N)=CC(=C1O)C(C)(C)C

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DTXSID1042106

$$$$

     RDKit          2D

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> <smiles>
[Na+].[Na+].[Mn++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

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DTXSID6042107

$$$$

     RDKit          2D

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> <smiles>
[Mn++].[O-]C([O-])=O

> <DTXSID>
DTXSID1042108

$$$$

     RDKit          2D

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> <smiles>
O=[Mn]=O

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DTXSID6042109

$$$$

     RDKit          2D

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M  END
> <smiles>
O=[Mn]

> <DTXSID>
DTXSID5042110

$$$$

     RDKit          2D

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CCCCOC(=O)COC1=C(C)C=C(Cl)C=C1

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DTXSID5042112

$$$$

     RDKit          2D

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CCSC(=O)COC1=C(C)C=C(Cl)C=C1

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DTXSID0042115

$$$$

     RDKit          2D

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> <smiles>
CC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1

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DTXSID5042116

$$$$

     RDKit          2D

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CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC

> <DTXSID>
DTXSID0042117

$$$$

     RDKit          2D

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COP(=S)(OC)SCC1=NC(N)=NC(N)=N1

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C[N+]1(C)CCCCC1

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     RDKit          2D

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[Hg++].CC([O-])=O.CC([O-])=O

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[I-].[I-].[Hg++]

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O=[Hg]

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CC[Hg]Cl

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     RDKit          2D

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[Hg](C1=CC=CC=C1)C1=CC=CC=C1

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CCOP(=O)(NC)OC1=CC(C)=C(SC)C=C1

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CC1=C(C)C(C(=O)NC2=CC=CC=C2)=C(C)O1

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> <smiles>
CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)(=O)=O

> <DTXSID>
DTXSID3042138

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O

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DTXSID8042139

$$$$

     RDKit          2D

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> <smiles>
CN(C)C(=S)NC1=CC(C)=CC=C1

> <DTXSID>
DTXSID7042140

$$$$

     RDKit          2D

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> <smiles>
COC(=O)CC1=C2C=CC=CC2=CC=C1

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DTXSID2042143

$$$$

     RDKit          2D

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> <smiles>
CON(C)C(=O)C1=C(Cl)C(Cl)=C(C(=O)OC)C(Cl)=C1Cl

> <DTXSID>
DTXSID7042144

$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
COP(=S)(OC)SCSC1=CC(Cl)=CC=C1Cl

> <DTXSID>
DTXSID6042153

$$$$

     RDKit          2D

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> <smiles>
CON(C)C(=O)NC1=CC=C(Br)C=C1

> <DTXSID>
DTXSID6042157

$$$$

     RDKit          2D

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> <smiles>
COC1=C(Cl)C=C(NC(=O)N(C)C)C=C1

> <DTXSID>
DTXSID1042158

$$$$

     RDKit          2D

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> <smiles>
CC1NC(C)N(CCN2C(C)NC(C)SC2=S)C(=S)S1

> <DTXSID>
DTXSID6042159

$$$$

     RDKit          2D

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CNC(=O)OC1=C2C=CSC2=CC=C1

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$$$$

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$$$$

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DTXSID0042167

$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

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     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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COP(=S)(OC)OC1=CC(=C(Cl)C=C1)[N+]([O-])=O

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CCCCOCCOCCOC(OCCOCCOCCCC)C1=CC=C2OCOC2=C1

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M  END
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[K+].CCOC([S-])=S

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$$$$

     RDKit          2D

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> <smiles>
[K+].OCC([O-])=O

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DTXSID1042316

$$$$

     RDKit          2D

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> <smiles>
[K+].CN(CO)C([S-])=S

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DTXSID6042319

$$$$

     RDKit          2D

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> <smiles>
[K+].[O-]N=O

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DTXSID5042320

$$$$

     RDKit          2D

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[K+].CC(=O)CC(C1=CC=CC=C1)C1=C([O-])C2=C(OC1=O)C=CC=C2

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$$$$

     RDKit          2D

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> <smiles>
CCCC1=CC=C(OC)C=C1

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DTXSID0042325

$$$$

     RDKit          2D

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> <smiles>
Cl[Si](Cl)(Cl)CCC#N

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DTXSID0042329

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)COC(=O)C(C)O

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DTXSID4042333

$$$$

     RDKit          2D

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CCOC(=O)[C@H](C)O

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DTXSID9042336

$$$$

     RDKit          2D

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> <smiles>
CCCOC(=O)CC

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DTXSID4042337

$$$$

     RDKit          2D

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BrCC#C

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DTXSID3042340

$$$$

     RDKit          2D

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> <smiles>
CCCOC(Cl)=O

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DTXSID3042342

$$$$

     RDKit          2D

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> <smiles>
CCCOC(=O)[C@H](C)O

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DTXSID3042344

$$$$

     RDKit          2D

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CCCSP(=S)(OCC)OC1=C(Cl)C=C(Cl)C=C1

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DTXSID8042349

$$$$

     RDKit          2D

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> <smiles>
CC(C#C)N(C(=O)CCl)C1=CC=CC=C1

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DTXSID7042350

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C

> <DTXSID>
DTXSID7042352

$$$$

     RDKit          2D

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COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C

> <DTXSID>
DTXSID2042353

$$$$

     RDKit          2D

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> <smiles>
OC1=C(Cl)C(Cl)=NC=C1Cl

> <DTXSID>
DTXSID7042354

$$$$

     RDKit          2D

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CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C1=CC=CC=C1

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DTXSID2042355

$$$$

     RDKit          2D

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> <smiles>
FC1=NC(F)=C(Cl)C(F)=C1Cl

> <DTXSID>
DTXSID2042357

$$$$

     RDKit          2D

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> <smiles>
ClC1=NC(Cl)=C(C#N)C(C2=CC=CC=C2)=C1C#N

> <DTXSID>
DTXSID7042358

$$$$

     RDKit          2D

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> <smiles>
CON=C(CC1=CC=CN=C1)C1=C(Cl)C=C(Cl)C=C1

> <DTXSID>
DTXSID2042359

$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC=C(NC(=O)NCC2=CC=CN=C2)C=C1

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DTXSID1042360

$$$$

     RDKit          2D

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$$$$

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> <smiles>
COC1=NC(Cl)=CC(=C1)C(Cl)(Cl)Cl

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DTXSID1042362

$$$$

     RDKit          2D

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DTXSID1042364

$$$$

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CCOP(=S)(OCC)OC1=C2C=CC=CC2=NC(C)=C1

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DTXSID6042367

$$$$

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CCOP(=S)(OC1=C2N=CC=CC2=CC=C1)C1=CC=CC=C1

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DTXSID1042368

$$$$

     RDKit          2D

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CCOP(=S)(CC)SC1=CC=C(C=C1)C(C)(C)C

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DTXSID5042370

$$$$

     RDKit          2D

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CC(C)OP(C)(F)=O

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DTXSID0042371

$$$$

     RDKit          2D

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CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C

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DTXSID0042373

$$$$

     RDKit          2D

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CC(=O)O[C@@H]1C[C@]2(O)[C@H](CC[C@]3(C)[C@H](CC[C@]23O)C2=COC(=O)C=C2)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C12

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DTXSID5042374

$$$$

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> <smiles>
S=[Se]=S

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DTXSID0042375

$$$$

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> <smiles>
CCOCCOCCOC(C)OC1=CC=C2OCOC2=C1

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DTXSID5042376

$$$$

     RDKit          2D

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[Na+].[O-]S(=O)(=O)OCCOC1=CC=C(Cl)C=C1Cl

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DTXSID0042377

$$$$

     RDKit          2D

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C[Si](C)(Cl)C=C

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DTXSID5042378

$$$$

     RDKit          2D

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> <smiles>
CO[Si](C)(C)OC

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DTXSID0042379

$$$$

     RDKit          2D

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CO[Si](CC(C)CC(C)(C)C)(OC)OC

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DTXSID9042380

$$$$

     RDKit          2D

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CCCO[Si](OCCC)(OCCC)OCCC

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DTXSID9042382

$$$$

     RDKit          2D

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> <smiles>
[Ag+].[Ag+].[O-]C([O-])=O

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DTXSID9042384

$$$$

     RDKit          2D

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  1  2  1  0
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M  END
> <smiles>
CCNC1=NC(OC)=NC(NCC)=N1

> <DTXSID>
DTXSID9042388

$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
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  8  9  2  0
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M  CHG  4   1   1   2  -1   3   1   5  -1
M  END
> <smiles>
[Na+].[O-][N+]1=C([S-])C=CC=C1

> <DTXSID>
DTXSID3042390

$$$$

     RDKit          2D

 25 23  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0
 20 21  1  0
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M  CHG  2   1   1  23  -1
M  END
> <smiles>
[Na+].CCCCCCOC(=O)CC(C(=O)OCCCCCC)S([O-])(=O)=O

> <DTXSID>
DTXSID3042392

$$$$

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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 14 15  1  0
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M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]S(=O)(=O)OCCOC1=C(Cl)C=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID8042395

$$$$

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   1   1   2  -1  13   1  14  -1
M  END
> <smiles>
[Na+].[O-]C(=O)C1=C(Cl)C(=CC(Cl)=C1)[N+]([O-])=O

> <DTXSID>
DTXSID8042397

$$$$

     RDKit          2D

 27 25  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1   1  25  -1
M  END
> <smiles>
[Na+].CCCCCCCC\C=C/CCCCCCCC(=O)NCCS([O-])(=O)=O

> <DTXSID>
DTXSID4042410

$$$$

     RDKit          2D

  5  3  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]OB=O

> <DTXSID>
DTXSID4042414

$$$$

     RDKit          2D

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M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <smiles>
[Na+].[Na+].[O-]S([S-])(=O)=O

> <DTXSID>
DTXSID9042417

$$$$

     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
COCNC(=O)CSP(=S)(OC)OC

> <DTXSID>
DTXSID9042419

$$$$

     RDKit          2D

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DTXSID3042423

$$$$

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> <smiles>
NC1=CC=C(C=C1)S(=O)(=O)NC1=CN=C2C=CC=CC2=N1

> <DTXSID>
DTXSID8042424

$$$$

     RDKit          2D

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> <smiles>
[O-]S([O-])(=O)=O

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DTXSID3042425

$$$$

     RDKit          2D

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ClSSCl

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DTXSID3042427

$$$$

     RDKit          2D

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OS(O)=O

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DTXSID7042435

$$$$

     RDKit          2D

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> <smiles>
COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=O

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DTXSID2042436

$$$$

     RDKit          2D

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> <smiles>
COC(=O)NC1=CC(Cl)=C(Cl)C=C1

> <DTXSID>
DTXSID7042437

$$$$

     RDKit          2D

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> <smiles>
CN(C)C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C

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DTXSID7042439

$$$$

     RDKit          2D

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> <smiles>
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=C(F)C(Cl)=C(F)C(Cl)=C1

> <DTXSID>
DTXSID6042440

$$$$

     RDKit          2D

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S=C1NCCNC(=S)S1

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DTXSID9042461

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[Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])([O-])=O

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DTXSID9042465

$$$$

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CNC(=O)ON=C(CSC)C(C)(C)C

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DTXSID4042468

$$$$

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CCSCCSP(=S)(OC)OC

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DTXSID9042469

$$$$

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CCOP(=S)(OCC)OC1=CN=CC=N1

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$$$$

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DTXSID3042471

$$$$

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O=[Sn]=O

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DTXSID8042474

$$$$

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DTXSID3042475

$$$$

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Cl[Ti](Cl)(Cl)Cl

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$$$$

     RDKit          2D

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CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1

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DTXSID3042477

$$$$

     RDKit          2D

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CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=C(C)C=C1

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DTXSID8042478

$$$$

     RDKit          2D

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CCCS(=O)(=O)\C=C\S(=O)(=O)CCC

> <DTXSID>
DTXSID3042479

$$$$

     RDKit          2D

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COC(=O)\C=C(\C)OP(=O)(OC)OC

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DTXSID7042481

$$$$

     RDKit          2D

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CN(C)P(=O)(N(C)C)N1N=C(N=C1N)C1=CC=CC=C1

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DTXSID2042482

$$$$

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CCCCN1C=NN=C1

> <DTXSID>
DTXSID2042484

$$$$

     RDKit          2D

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DTXSID2042486

$$$$

     RDKit          2D

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CCNC1=NC(Cl)=NC(=N1)N(CC)CC

> <DTXSID>
DTXSID2042488

$$$$

     RDKit          2D

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CCO[Si](C)(OCC)OCC

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DTXSID6042490

$$$$

     RDKit          2D

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DTXSID1042491

$$$$

     RDKit          2D

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C1CN(CCO1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID6042492

$$$$

     RDKit          2D

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DTXSID6042494

$$$$

     RDKit          2D

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C[Sn](C)(C)Cl

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DTXSID6042496

$$$$

     RDKit          2D

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DTXSID8042501

$$$$

     RDKit          2D

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CCSC(=O)\C=C(/C)\C=C\CC(C)CCCC(C)(C)OC

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DTXSID3042502

$$$$

     RDKit          2D

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CCCCOC(CC)OC(C)COC(O)CC

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DTXSID8042503

$$$$

     RDKit          2D

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NC(=O)NC1=CC=CC=C1

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DTXSID8042507

$$$$

     RDKit          2D

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CNC(=O)C(C)SCCSP(=O)(OC)OC

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DTXSID7042510

$$$$

     RDKit          2D

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> <smiles>
OC[C@H](O)[C@@H](O)[C@H](O)CO

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DTXSID7042514

$$$$

     RDKit          2D

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> <smiles>
[OH-].[OH-].[Zn++]

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DTXSID7042516

$$$$

     RDKit          2D

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[S--].[Zn++]

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DTXSID7042518

$$$$

     RDKit          2D

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> <smiles>
O=[Zr]=O

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DTXSID1042520

$$$$

     RDKit          2D

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CC1=C(C=C(C=C1C(N)=O)[N+]([O-])=O)[N+]([O-])=O

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DTXSID6042521

$$$$

     RDKit          2D

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Cl[As](Cl)Cl

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DTXSID3042556

$$$$

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> <smiles>
OC(=O)\C=C/C(O)=O.CN1CCN(CC1)C1=CC2=C(OC3=C1C=C(Cl)C=C3)C=CC=C2

> <DTXSID>
DTXSID6042571

$$$$

     RDKit          2D

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CCN1CCCC1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O

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DTXSID1042574

$$$$

     RDKit          2D

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CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(=C1)S(N)(=O)=O

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DTXSID0042583

$$$$

     RDKit          2D

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Cl.CN1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2

> <DTXSID>
DTXSID5042586

$$$$

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     RDKit          2D

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DTXSID3042633

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C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

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DTXSID0042662

$$$$

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CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O

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DTXSID7042691

$$$$

     RDKit          2D

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[Fe]

> <DTXSID>
DTXSID5043710

$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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[O-][N+](=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)[N+]([O-])=O)C=C1

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$$$$

     RDKit          2D

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CC1=CC(C)=NC(=O)N1

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DTXSID5043762

$$$$

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C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O

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DTXSID0043765

$$$$

     RDKit          2D

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CC1=C(N)N=C2NC3=C(C=CC=C3)C2=C1

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DTXSID5043766

$$$$

     RDKit          2D

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DTXSID9043778

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$$$$

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$$$$

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$$$$

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OS(=O)(=O)C1=CC=CC=C1.CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=CC=CC=C1Cl)C(=O)OC

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DTXSID2043909

$$$$

     RDKit          2D

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COC(=O)N\N=C\C1=[N+]([O-])C2=C(C=CC=C2)[N+]([O-])=C1

> <DTXSID>
DTXSID6043913

$$$$

     RDKit          2D

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OC[C@@H](O)[C@@H](O)[C@@H](O)C=O

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DTXSID6043917

$$$$

     RDKit          2D

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> <smiles>
OC[C@H](O)[C@H](O)CO

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DTXSID6043919

$$$$

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Cl.Cl.NCCN

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DTXSID5043920

$$$$

     RDKit          2D

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> <smiles>
FC1=C(F)C(F)=C(F)C(F)=C1F

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DTXSID5043924

$$$$

     RDKit          2D

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> <smiles>
CS(C)(=O)=O

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DTXSID4043937

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1

> <DTXSID>
DTXSID9043938

$$$$

     RDKit          2D

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M  END
> <smiles>
O=CN1CCCCC1

> <DTXSID>
DTXSID8043941

$$$$

     RDKit          2D

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> <smiles>
CN1C(=O)CS\C1=C/C(=O)NC1=C(C)C=CC=C1Cl

> <DTXSID>
DTXSID8043947

$$$$

     RDKit          2D

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> <smiles>
CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1

> <DTXSID>
DTXSID2043951

$$$$

     RDKit          2D

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$$$$

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DTXSID7043954

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> <smiles>
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> <DTXSID>
DTXSID2043955

$$$$

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CN1C(=CC(C2=CC=CC=C2)=[N+]1C)C1=CC=CC=C1

> <DTXSID>
DTXSID6043965

$$$$

     RDKit          2D

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> <smiles>
[Cl-]

> <DTXSID>
DTXSID6043969

$$$$

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DTXSID0043973

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> <smiles>
CCOP(O)(=O)C(N)=O

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DTXSID5043976

$$$$

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COC1=CC(OC)=NC(OC2=CC=CC(OC3=NC(OC)=CC(OC)=N3)=C2C(O)=O)=N1

> <DTXSID>
DTXSID0043977

$$$$

     RDKit          2D

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> <smiles>
[K+].[K+].[K+].[O-]P([O-])([O-])=O

> <DTXSID>
DTXSID3043994

$$$$

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DTXSID3043996

$$$$

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> <smiles>
OC(=O)[C@@H]1CCCN1

> <DTXSID>
DTXSID5044021

$$$$

     RDKit          2D

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> <smiles>
CC(C)CC1=CC=C(CC(O)=O)C=C1

> <DTXSID>
DTXSID0044107

$$$$

     RDKit          2D

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> <smiles>
Cl[Zr](Cl)(Cl)Cl

> <DTXSID>
DTXSID1044142

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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Cl[C@H]1[C@H]2[C@@H]([C@H]3O[C@@]13Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

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$$$$

     RDKit          2D

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O.O.[Cl-].[Cl-].[Ca++]

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$$$$

     RDKit          2D

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CCCCCCCCSCC1=CC(CSCCCCCCCC)=C(O)C(C)=C1

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DTXSID6044199

$$$$

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> <smiles>
OC(=O)CCSCCC(O)=O

> <DTXSID>
DTXSID8044200

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCOC(C)=O

> <DTXSID>
DTXSID8044202

$$$$

     RDKit          2D

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> <smiles>
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> <DTXSID>
DTXSID8044204

$$$$

     RDKit          2D

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> <smiles>
Cl.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12

> <DTXSID>
DTXSID7044213

$$$$

     RDKit          2D

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> <smiles>
[Na+].COC1=C(OC)C(CS(=O)C2=NC3=C([N-]2)C=CC(OC(F)F)=C3)=NC=C1

> <DTXSID>
DTXSID7044215

$$$$

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> <smiles>
OS(O)(=O)=O.CC(C)(C)NC(=O)[C@@H]1CN(CC2=CC=CN=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=C1C=CC=C2

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DTXSID1044221

$$$$

     RDKit          2D

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> <smiles>
O.Cl.Cl.CCCN[C@H]1CCC2=C(C1)SC(N)=N2

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DTXSID1044227

$$$$

     RDKit          2D

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> <smiles>
CCC1=C(O)C(=O)CC1

> <DTXSID>
DTXSID0044232

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C1=CC(CCC(=O)NCCCCCCNC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

> <DTXSID>
DTXSID5044233

$$$$

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> <smiles>
CC1=CC(CCC(=O)OCCOCCOCCOC(=O)CCC2=CC(C)=C(O)C(=C2)C(C)(C)C)=CC(=C1O)C(C)(C)C

> <DTXSID>
DTXSID0044236

$$$$

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    7.7500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500   10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5000    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 14 32  1  0
 32 33  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  1
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 49 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 39 57  1  0
 57 58  2  0
 33 11  1  0
 58 36  1  0
 31 22  1  0
 56 47  1  0
M  END
> <smiles>
OC(=O)\C=C\C(O)=O.COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1.COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1

> <DTXSID>
DTXSID5044239

$$$$

     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
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    4.1328    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -3.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -3.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -5.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6031   -5.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -6.7602    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -7.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5302   -8.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4933   -6.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541   -2.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    0.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  2  0
 13 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  1
  7 24  1  0
 24 25  2  0
 24 26  1  0
 26  4  1  0
 10  6  1  0
 22 11  1  0
M  CHG  4   1   1   2   1  17  -1  18  -1
M  END
> <smiles>
[Na+].[Na+].NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N1

> <DTXSID>
DTXSID9044245

$$$$

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
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    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  1
  7 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 18  9  1  0
M  END
> <smiles>
OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

> <DTXSID>
DTXSID9044247

$$$$

     RDKit          2D

 45 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8971    0.0000 Ca  0  0  0  0  0 15  0  0  0  0  0  0
    1.1519   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2010   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7990   -1.2990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5490   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0981   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7990   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7990    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 11 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 33 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 15  9  1  0
 37 31  1  0
M  CHG  3   1   2   6  -1  28  -1
M  END
> <smiles>
[Ca++].CCOP([O-])(=O)CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C.CCOP([O-])(=O)CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <DTXSID>
DTXSID9044249

$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12  7  1  0
 18 13  1  0
M  END
> <smiles>
CC(C)(CC(=C)C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID3044253

$$$$

     RDKit          2D

  6  3  0  0  0  0  0  0  0  0999 V2000
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    3.5981    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <smiles>
[Na+].[Na+].[O-]S([O-])=O

> <DTXSID>
DTXSID2044260

$$$$

     RDKit          2D

 11  8  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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> <smiles>
[Ca++].OP(O)([O-])=O.OP(O)([O-])=O

> <DTXSID>
DTXSID2044262

$$$$

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> <smiles>
Cl.CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2=C(C[C@H]1C(O)=O)C=C(OC)C(OC)=C2

> <DTXSID>
DTXSID7044267

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> <smiles>
Cl.Cl.OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID2044268

$$$$

     RDKit          2D

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O[C@@H]1[C@@H](COP(O)(O)=O)C[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

> <DTXSID>
DTXSID4044294

$$$$

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> <smiles>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(O)=O)SCCS2

> <DTXSID>
DTXSID1044300

$$$$

     RDKit          2D

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O.CC1=CC=C(C=C1)S(O)(=O)=O

> <DTXSID>
DTXSID5044316

$$$$

     RDKit          2D

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Cl.CCNCC

> <DTXSID>
DTXSID9044320

$$$$

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[H][C@@]12C[C@H](C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@H](CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])C=C2C)O[C@@]1([H])CC[C@@H]([C@@H](C)O1)N(C)C)O[C@]1([H])O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]1OC

> <DTXSID>
DTXSID2044341

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> <smiles>
CCOC(=O)OC1=C(C(=O)N[C@@]11CC[C@@H](CC1)OC)C1=C(C)C=CC(C)=C1

> <DTXSID>
DTXSID7044342

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> <smiles>
CN1N=C(C)C(C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(C)(=O)=O)=C1O

> <DTXSID>
DTXSID2044343

$$$$

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> <smiles>
COC1=NC2=NC(NS(=O)(=O)C3=C(OC)N=CC=C3C(F)(F)F)=NN2C(OC)=C1

> <DTXSID>
DTXSID7044344

$$$$

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> <smiles>
CNC(=O)C1=C(NC(=O)C2=CC(Br)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(Cl)=C1

> <DTXSID>
DTXSID2044345

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     RDKit          2D

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> <smiles>
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DTXSID8044387

$$$$

     RDKit          2D

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CC1(C)CC(N)CC(C)(C)N1

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DTXSID3044388

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     RDKit          2D

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> <smiles>
COC(C)(C)CCO

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DTXSID8044389

$$$$

     RDKit          2D

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CNC(=S)NN

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DTXSID7044390

$$$$

     RDKit          2D

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COC1=CC2=C(C=CC=C2)C=C1

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DTXSID7044392

$$$$

     RDKit          2D

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DTXSID2044393

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C1CCC(=O)CC1

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DTXSID7044394

$$$$

     RDKit          2D

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CCCCCCCCCCCCBr

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DTXSID2044395

$$$$

     RDKit          2D

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COCCOCCOCCOCCOC

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DTXSID7044396

$$$$

     RDKit          2D

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> <smiles>
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DTXSID2044397

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CC(=O)CC(=O)OC(C)(C)C

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DTXSID4044402

$$$$

     RDKit          2D

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> <smiles>
ClC(=O)OC1=CC=CC=C1

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DTXSID9044403

$$$$

     RDKit          2D

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> <smiles>
OCCSSCCO

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DTXSID4044404

$$$$

     RDKit          2D

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CC1=C(N)C=C(C=C1)C(N)=O

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DTXSID9044407

$$$$

     RDKit          2D

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> <smiles>
NCCN1CCOCC1

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DTXSID4044408

$$$$

     RDKit          2D

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> <smiles>
ClCCCCCCCl

> <DTXSID>
DTXSID9044409

$$$$

     RDKit          2D

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> <smiles>
CCN1CCCC1=O

> <DTXSID>
DTXSID3044413

$$$$

     RDKit          2D

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> <smiles>
NC1=C(Cl)C=CC(=C1)C(O)=O

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DTXSID8044414

$$$$

     RDKit          2D

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O=C1C=CC(=O)N1C1=CC(=CC=C1)N1C(=O)C=CC1=O

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DTXSID3044415

$$$$

     RDKit          2D

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[Na+].OC1=CC=C(C=C1)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=CC=C([O-])C=C1

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CC(C)(C)NCCO

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NC1=CC=CC2=C1C(N)=CC=C2

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Cl.CCN(CC)CCOC(=O)C1=CC=C(N)C=C1

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$$$$

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CC(=O)C1CCOC1=O

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DTXSID6044436

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O=C1CCCCO1

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$$$$

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CCCCOC(=O)CC#N

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OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

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OC(=O)CCC=C

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DTXSID0044448

$$$$

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M  END
> <smiles>
BrCCCCCCBr

> <DTXSID>
DTXSID4044452

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)CC(=O)CCl

> <DTXSID>
DTXSID4044454

$$$$

     RDKit          2D

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> <smiles>
[Br-].CC[N+](CC)(CC)CC

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DTXSID9044457

$$$$

     RDKit          2D

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> <smiles>
CC1=C(C=C(Br)C(O)=C1Br)C1(OS(=O)(=O)C2=C1C=CC=C2)C1=C(C)C(Br)=C(O)C(Br)=C1

> <DTXSID>
DTXSID9044459

$$$$

     RDKit          2D

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M  END
> <smiles>
CCO[Si](OCC)(OCC)C1=CC=CC=C1

> <DTXSID>
DTXSID8044462

$$$$

     RDKit          2D

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> <smiles>
CCO[Si](OCC)(OCC)C=C

> <DTXSID>
DTXSID3044463

$$$$

     RDKit          2D

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M  END
> <smiles>
OC1=CC=C(O)C2=C1C(=O)C1=C(C=CC=C1)C2=O

> <DTXSID>
DTXSID8044464

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=CC=C(C(N)=C1)S(O)(=O)=O

> <DTXSID>
DTXSID3044465

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=CC(C(O)=O)=C(C=C1C(O)=O)C(O)=O

> <DTXSID>
DTXSID8044466

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)C(=O)OCC

> <DTXSID>
DTXSID2044472

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID1044481

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=C2NC3=C4C(=O)C5=C(C=CC=C5)C(=O)C4=CC(Cl)=C3NC2=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1

> <DTXSID>
DTXSID9044532

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC(Cl)=C(C=C1)C(=O)OOC(=O)C1=C(Cl)C=C(Cl)C=C1

> <DTXSID>
DTXSID4044539

$$$$

     RDKit          2D

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M  END
> <smiles>
SC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <DTXSID>
DTXSID3044540

$$$$

     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   1   1   2   1  13  -1  19  -1
M  END
> <smiles>
[Na+].[Na+].OC1=CC2=C(C=C(C=C2)S([O-])(=O)=O)C=C1S([O-])(=O)=O

> <DTXSID>
DTXSID8044543

$$$$

     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
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 22  8  1  0
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M  END
> <smiles>
Cl.CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(O)=CC=C4N(C)C)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O

> <DTXSID>
DTXSID8044545

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCCCCC1CCCC1=O

> <DTXSID>
DTXSID8044547

$$$$

     RDKit          2D

  6  4  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[K+].N#C[Au-]C#N

> <DTXSID>
DTXSID8044549

$$$$

     RDKit          2D

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    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  CHG  3   1   2   2  -1   8  -1
M  END
> <smiles>
[Cd++].[O-]C(=O)CCC([O-])=O

> <DTXSID>
DTXSID7044550

$$$$

     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
M  END
> <smiles>
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C

> <DTXSID>
DTXSID2044551

$$$$

     RDKit          2D

 36 37  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
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  7  8  2  0
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  9 10  2  0
 10 11  1  0
 11 12  2  0
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 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
  4 21  1  0
 21 22  1  0
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 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 12  7  1  0
 28 23  1  0
 17 11  1  0
 33 27  1  0
M  CHG  4   1   1   2   1  19  -1  35  -1
M  END
> <smiles>
[Na+].[Na+].OC(COC1=CC=CC2=C1C(=O)C=C(O2)C([O-])=O)COC1=CC=CC2=C1C(=O)C=C(O2)C([O-])=O

> <DTXSID>
DTXSID7044554

$$$$

     RDKit          2D

 17 13  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
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  5 15  1  0
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M  CHG  6   1   1   2   1   3   1   9  -1  13  -1  16  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].CC(N(CC([O-])=O)CC([O-])=O)C([O-])=O

> <DTXSID>
DTXSID2044555

$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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  4  5  1  0
  5  6  1  0
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M  END
> <smiles>
CCCCCC1COCCC1OC(C)=O

> <DTXSID>
DTXSID7044556

$$$$

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O

> <DTXSID>
DTXSID2044557

$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 19 11  1  0
 17  7  1  0
M  END
> <smiles>
CC[Hg]N1C(=O)C2C(C1=O)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <DTXSID>
DTXSID7044558

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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DTXSID1044568

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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[Na+].[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)[N-]C1=O

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DTXSID4044585

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CCN(CCC#N)C1=CC=CC=C1

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DTXSID4044587

$$$$

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[O-]S(=O)(=O)CCC[N+]1=CC=CC=C1

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DTXSID3044592

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> <smiles>
CC1=CC(C)=C(C(=O)P(=O)(C(=O)C2=C(C)C=C(C)C=C2C)C2=CC=CC=C2)C(C)=C1

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DTXSID8044597

$$$$

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> <smiles>
CC(C)(CO)C(O)C(=O)NCCCO

> <DTXSID>
DTXSID3044598

$$$$

     RDKit          2D

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DTXSID0044604

$$$$

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CN(C)C(=O)NC1=CC=C(C)C(NC(=O)N(C)C)=C1

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DTXSID0044606

$$$$

     RDKit          2D

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DTXSID9044615

$$$$

     RDKit          2D

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DTXSID4044616

$$$$

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     RDKit          2D

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    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 38 42  1  0
 42 43  1  0
 43 44  1  0
 23 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 47 50  2  0
 17 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 53 56  2  0
 12 57  2  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 58 66  2  0
 66 10  1  0
 52 14  1  0
 65 60  1  0
 46 20  1  0
 37 25  1  0
 34 29  1  0
M  CHG  4   1   1   2   1  48  -1  54  -1
M  END
> <smiles>
[Na+].[Na+].OCCN(CCO)C1=NC(NC2=CC=C(C=CC3=CC=C(NC4=NC(NC5=CC=CC=C5)=NC(=N4)N(CCO)CCO)C=C3S([O-])(=O)=O)C(=C2)S([O-])(=O)=O)=NC(NC2=CC=CC=C2)=N1

> <DTXSID>
DTXSID9044669

$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    3.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    1.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9  3  1  0
 15 11  1  0
M  END
> <smiles>
Cl.ClC1=CC=CC(Cl)=C1N=C1NCCN1

> <DTXSID>
DTXSID8044670

$$$$

     RDKit          2D

 37 37  0  0  0  0  0  0  0  0999 V2000
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   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7990   -4.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
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 16 17  1  0
 16 18  1  0
 18 19  2  0
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 21 28  1  0
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 28 31  2  0
 19 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 34 37  2  0
 12  7  1  0
 33 15  1  0
 23 18  1  0
M  CHG  4   1   1   2   1  29  -1  35  -1
M  END
> <smiles>
[Na+].[Na+].CC(=O)NC1=CC=C(C=C1)\N=N\C1=C(O)C2=C(C=C(C=C2NC(C)=O)S([O-])(=O)=O)C=C1S([O-])(=O)=O

> <DTXSID>
DTXSID8044672

$$$$

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7990   -7.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
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  4 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
 15  3  1  0
 23 18  1  0
 13  8  1  0
 24 14  1  0
M  CHG  2   1   1  27  -1
M  END
> <smiles>
[Na+].NC1=C(C=C(NC2CCCCC2)C2=C1C(=O)C1=C(C=CC=C1)C2=O)S([O-])(=O)=O

> <DTXSID>
DTXSID3044673

$$$$

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC(C)CC(C)(N=NC(C)(CC(C)C)C#N)C#N

> <DTXSID>
DTXSID3044675

$$$$

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCCCCCCP(O)(O)=O

> <DTXSID>
DTXSID3044679

$$$$

     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
NCCCN(CCO)CCO

> <DTXSID>
DTXSID2044680

$$$$

     RDKit          2D

 32 31  0  0  0  0  0  0  0  0999 V2000
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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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CCC(=O)OCC1=CC=CC=C1

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DTXSID4044791

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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[Na+].CC(C)CP([S-])(=S)CC(C)C

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DTXSID9044798

$$$$

     RDKit          2D

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[Na+].CCCCN(CCCC)C([S-])=S

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DTXSID6044800

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID6044804

$$$$

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CC(C)(C)C1=CC=C(CCC=O)C=C1

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DTXSID6044808

$$$$

     RDKit          2D

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DTXSID5044811

$$$$

     RDKit          2D

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CC1C2CC(CC2C2CCCC(O)C2)C1(C)C

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DTXSID5044817

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID9044827

$$$$

     RDKit          2D

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DTXSID4044828

$$$$

     RDKit          2D

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DTXSID9044829

$$$$

     RDKit          2D

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> <smiles>
CC(C)(O)C(=O)C1=CC=CC=C1

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DTXSID8044830

$$$$

     RDKit          2D

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DTXSID3044831

$$$$

     RDKit          2D

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DTXSID8044832

$$$$

     RDKit          2D

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> <smiles>
[Na+].CC(=C)CS([O-])(=O)=O

> <DTXSID>
DTXSID2044840

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].[Na+].S=C1[N-]C(=S)[N-]C(=S)[N-]1

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DTXSID1044853

$$$$

     RDKit          2D

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DTXSID6044858

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CCC(CO)(CO)COCC(CC)(CO)CO

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DTXSID9044879

$$$$

     RDKit          2D

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> <smiles>
[Mg++].CC[O-].CC[O-]

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DTXSID3044885

$$$$

     RDKit          2D

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[Ba++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID9044900

$$$$

     RDKit          2D

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> <smiles>
C=CCOC(=O)C1=CC=C(C(=O)OCC=C)C(=C1)C(=O)OCC=C

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DTXSID4044901

$$$$

     RDKit          2D

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> <smiles>
CC1(C)CC(=O)CC(C)(C)N1[O]

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DTXSID4044905

$$$$

     RDKit          2D

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CC(C)(C)OOC1(CCCCC1)OOC(C)(C)C

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DTXSID4044907

$$$$

     RDKit          2D

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> <smiles>
CC1(C)C(O)C(C)(C)C1O

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DTXSID9044908

$$$$

     RDKit          2D

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> <smiles>
CO[Si](C)(OC)C1=CC=CC=C1

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DTXSID4044909

$$$$

     RDKit          2D

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> <smiles>
CC(O)C#CC(C)O

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DTXSID3044910

$$$$

     RDKit          2D

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> <smiles>
CCC(C)(C)C1=CC2=C(C=C1)C(=O)C1=C(C=CC=C1)C2=O

> <DTXSID>
DTXSID8044917

$$$$

     RDKit          2D

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BrC1=CC(Br)=C(OCC=C)C(Br)=C1

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DTXSID3044918

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)COC(=O)OOC(C)(C)C

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DTXSID2044921

$$$$

     RDKit          2D

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OCCN1CCCC1=O

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DTXSID7044922

$$$$

     RDKit          2D

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DTXSID7044926

$$$$

     RDKit          2D

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DTXSID2044927

$$$$

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CC(=C)C(=O)OCCNC(C)(C)C

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DTXSID6044931

$$$$

     RDKit          2D

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CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O

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DTXSID6044935

$$$$

     RDKit          2D

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CC(=O)O[Si](OC(C)=O)(OC(C)=O)C=C

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DTXSID1044938

$$$$

     RDKit          2D

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DTXSID5044942

$$$$

     RDKit          2D

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O=C1NC(=O)C(=O)C(=O)N1

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DTXSID5044946

$$$$

     RDKit          2D

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CCC1(CO)COCOC1

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DTXSID0044949

$$$$

     RDKit          2D

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DTXSID2044971

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CN(C)CCCNCCCN(C)C

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DTXSID7044974

$$$$

     RDKit          2D

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CC(O)CN(CCCN(C)C)CCCN(C)C

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DTXSID2044975

$$$$

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CCC(CO)(COCC=C)COCC=C

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DTXSID7044976

$$$$

     RDKit          2D

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OP(O)(=O)OC1=CC=CC=C1

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DTXSID6044981

$$$$

     RDKit          2D

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C=COCCOCCOC=C

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DTXSID6044985

$$$$

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C=COCCOCCOCCOC=C

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$$$$

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OCC(CO)(CO)COCC(CO)(CO)COCC(CO)(CO)CO

> <DTXSID>
DTXSID0044991

$$$$

     RDKit          2D

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CCC(C)(C)C1=CC(O)=C(C=C1O)C(C)(C)CC

> <DTXSID>
DTXSID5044992

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C1CCC(O)CC1)C1CCC(O)CC1

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DTXSID0044993

$$$$

     RDKit          2D

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> <smiles>
CCC1=CC2=C(C=C1)C(=O)C1=C(C=CC=C1)C2=O

> <DTXSID>
DTXSID5044994

$$$$

     RDKit          2D

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> <smiles>
CC1CC(=O)CC(C)(C)C1

> <DTXSID>
DTXSID5044996

$$$$

     RDKit          2D

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> <smiles>
CN(C)CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <DTXSID>
DTXSID0044997

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C(=NOCC1OCCO1)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID5044998

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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DTXSID1045085

$$$$

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$$$$

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DTXSID5045093

$$$$

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$$$$

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> <smiles>
[Br-].C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1

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DTXSID2045103

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     RDKit          2D

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> <smiles>
[K+].CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C([O-])=O

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     RDKit          2D

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> <smiles>
OC(=O)CP(O)(O)=O

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DTXSID2045107

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     RDKit          2D

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> <smiles>
Cl.CNCCC=C1C2=C(CCC3=C1C=CC=C3)C=CC=C2

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DTXSID2045109

$$$$

     RDKit          2D

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NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1Cl

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DTXSID1045114

$$$$

     RDKit          2D

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> <smiles>
[Na+].CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)C(=NO1)C1=C(F)C=CC=C1Cl

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DTXSID6045115

$$$$

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> <smiles>
ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=C3C=CC=C4)CC1)C(=O)N2

> <DTXSID>
DTXSID1045116

$$$$

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$$$$

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OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O

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$$$$

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CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID6045165

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CCN(CC)CC(=O)NC1=C(C)C=CC=C1C

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DTXSID1045166

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CC1NC2=CC(Cl)=C(C=C2C(=O)N1C1=CC=CC=C1C)S(N)(=O)=O

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DTXSID6045167

$$$$

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CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC

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DTXSID6045169

$$$$

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DTXSID3045192

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> <DTXSID>
DTXSID8045193

$$$$

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CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1

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DTXSID8045195

$$$$

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> <DTXSID>
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$$$$

     RDKit          2D

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> <smiles>
FC1=CC=C(C=C1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1

> <DTXSID>
DTXSID5045205

$$$$

     RDKit          2D

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Cl.CCN(CC)CCNC(=O)C1=CC(=CC=C1OC)S(C)(=O)=O

> <DTXSID>
DTXSID4045210

$$$$

     RDKit          2D

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CCN(CC1=CC=NC=C1)C(=O)C(CO)C1=CC=CC=C1

> <DTXSID>
DTXSID8045220

$$$$

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Cl.CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C

> <DTXSID>
DTXSID3045223

$$$$

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     RDKit          2D

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> <smiles>
Cl.CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)C4=C(C(O)=CC=C4Cl)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O

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     RDKit          2D

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CCC1(CC)C(=O)NC=CC1=O

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DTXSID4045262

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     RDKit          2D

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OC(C1CCNCC1)(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID2045280

$$$$

     RDKit          2D

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$$$$

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> <smiles>
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     RDKit          2D

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     RDKit          2D

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> <smiles>
CC1=CC=CC(C)=C1NC(=O)CN1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1

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DTXSID6045377

$$$$

     RDKit          2D

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DTXSID5045382

$$$$

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CCN(CC)CCNC(=O)C1=CC(Br)=C(N)C=C1OC

> <DTXSID>
DTXSID0045383

$$$$

     RDKit          2D

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OC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1

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DTXSID0045389

$$$$

     RDKit          2D

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> <smiles>
Cl.CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1

> <DTXSID>
DTXSID9045390

$$$$

     RDKit          2D

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OS(O)(=O)=O.CC(C)NCC(O)C1=CC(O)=CC(O)=C1.CC(C)NCC(O)C1=CC(O)=CC(O)=C1

> <DTXSID>
DTXSID4045391

$$$$

     RDKit          2D

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OC(=O)C1=C(OP(O)(O)=O)C=CC=C1

> <DTXSID>
DTXSID9045394

$$$$

     RDKit          2D

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CN1C(COC(N)=O)=NC=C1[N+]([O-])=O

> <DTXSID>
DTXSID6045400

$$$$

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> <smiles>
Cl.C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)C2=C1C=CC=C2O

> <DTXSID>
DTXSID1045405

$$$$

     RDKit          2D

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> <smiles>
Cl.Cl.COC1=C(OC)C(OC)=C(CN2CCNCC2)C=C1

> <DTXSID>
DTXSID1045407

$$$$

     RDKit          2D

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DTXSID1045409

$$$$

     RDKit          2D

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DTXSID0045410

$$$$

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DTXSID0045412

$$$$

     RDKit          2D

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$$$$

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DTXSID0045414

$$$$

     RDKit          2D

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CCN(CC)C1=CC(C)=NC2=NC=NN12

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DTXSID0045416

$$$$

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DTXSID5045417

$$$$

     RDKit          2D

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Br.CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1

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DTXSID5045419

$$$$

     RDKit          2D

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CC1=NC=C(N1CC(O)CCl)[N+]([O-])=O

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$$$$

     RDKit          2D

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COC1=CC(C)=NN1C1=NC(OC)=CC(C)=N1

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DTXSID4045422

$$$$

     RDKit          2D

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CCN1C=C(C(O)=O)C(=O)C2=C1N=C(N=C2)N1CCCC1

> <DTXSID>
DTXSID4045424

$$$$

     RDKit          2D

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Cl.CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

> <DTXSID>
DTXSID4045428

$$$$

     RDKit          2D

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DTXSID9045429

$$$$

     RDKit          2D

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> <smiles>
OS(O)(=O)=O.NC(=N)NCC1COC2(CCCCC2)O1.NC(=N)NCC1COC2(CCCCC2)O1

> <DTXSID>
DTXSID8045432

$$$$

     RDKit          2D

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> <smiles>
OS(O)(=O)=O.CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1.CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1

> <DTXSID>
DTXSID3045437

$$$$

     RDKit          2D

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> <smiles>
Cl.C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1

> <DTXSID>
DTXSID8045438

$$$$

     RDKit          2D

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> <smiles>
CC1CS(=O)(=O)CCN1N=CC1=CC=C(O1)[N+]([O-])=O

> <DTXSID>
DTXSID3045439

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <DTXSID>
DTXSID2045440

$$$$

     RDKit          2D

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> <smiles>
Cl.CN1CCOC(C2=CC=CC=C2)C2=C(C1)C=CC=C2

> <DTXSID>
DTXSID7045441

$$$$

     RDKit          2D

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> <smiles>
Cl.NC1=C(CN[C@H]2CC[C@H](O)CC2)C=C(Br)C=C1Br

> <DTXSID>
DTXSID2045442

$$$$

     RDKit          2D

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> <smiles>
OCCOCCOC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)C=CC=C1

> <DTXSID>
DTXSID2045448

$$$$

     RDKit          2D

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M  END
> <smiles>
O[N+]([O-])=O.ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1

> <DTXSID>
DTXSID6045452

$$$$

     RDKit          2D

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> <smiles>
Cl.CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN1CCCCCC1)C2=O

> <DTXSID>
DTXSID1045453

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O

> <DTXSID>
DTXSID1045459

$$$$

     RDKit          2D

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> <smiles>
Cl.CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1

> <DTXSID>
DTXSID5045461

$$$$

     RDKit          2D

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> <smiles>
CN1C(C(=O)NC2=NOC(C)=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O

> <DTXSID>
DTXSID0045462

$$$$

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> <smiles>
CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]2OC)[C@H](O)[C@H]1N(C)C

> <DTXSID>
DTXSID5045463

$$$$

     RDKit          2D

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> <smiles>
Cl.CCCCN(CCCC)CCC(O)C1=CC2=C(C=C(Cl)C=C2Cl)C2=CC(=CC=C12)C(F)(F)F

> <DTXSID>
DTXSID0045464

$$$$

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> <smiles>
Cl.CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O

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DTXSID0045466

$$$$

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> <smiles>
OS(O)(=O)=O.CC(C)(C)NC[C@H](O)COC1=C(C=CC=C1)C1CCCC1.CC(C)(C)NC[C@H](O)COC1=C(C=CC=C1)C1CCCC1

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$$$$

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> <smiles>
Cl.CC1(C)S[C@@H]2[C@H](NC(=O)C(N)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)OC1OC(=O)C2=C1C=CC=C2

> <DTXSID>
DTXSID0045468

$$$$

     RDKit          2D

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> <smiles>
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1

> <DTXSID>
DTXSID5045469

$$$$

     RDKit          2D

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> <smiles>
COC1=CC2=CC=C(CCC(C)=O)C=C2C=C1

> <DTXSID>
DTXSID4045472

$$$$

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> <smiles>
Cl.CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2

> <DTXSID>
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$$$$

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> <smiles>
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> <DTXSID>
DTXSID9045479

$$$$

     RDKit          2D

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> <smiles>
OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)C(O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

> <DTXSID>
DTXSID8045480

$$$$

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> <smiles>
O[N+]([O-])=O.ClC1=CC=C(CSC(CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1

> <DTXSID>
DTXSID2045490

$$$$

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M  END
> <smiles>
Cl.CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1

> <DTXSID>
DTXSID2045494

$$$$

     RDKit          2D

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> <smiles>
Cl.OC(=O)\C=C\C1=CC=C(CN2C=CN=C2)C=C1

> <DTXSID>
DTXSID9045506

$$$$

     RDKit          2D

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> <smiles>
Cl.C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1

> <DTXSID>
DTXSID9045508

$$$$

     RDKit          2D

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> <smiles>
CCC(=O)O[C@@]1([C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF

> <DTXSID>
DTXSID8045511

$$$$

     RDKit          2D

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> <smiles>
OC(=O)COC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1

> <DTXSID>
DTXSID7045522

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)N(CC(O)CN(C(C)=O)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I

> <DTXSID>
DTXSID2045523

$$$$

     RDKit          2D

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M  END
> <smiles>
C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O

> <DTXSID>
DTXSID7045526

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.CCN1C=C(C(O)=O)C(=O)C2=C1C(F)=C(N1CCNC(C)C1)C(F)=C2

> <DTXSID>
DTXSID2045527

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.CCN[C@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <DTXSID>
DTXSID1045530

$$$$

     RDKit          2D

 34 35  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
OC(=O)C(O)=O.CCN(CC)CCOC(=O)C(CC1CCCO1)CC1=C2C=CC=CC2=CC=C1

> <DTXSID>
DTXSID6045533

$$$$

     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO

> <DTXSID>
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$$$$

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> <smiles>
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C

> <DTXSID>
DTXSID6045535

$$$$

     RDKit          2D

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> <smiles>
CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=N1)C(C)C

> <DTXSID>
DTXSID1045536

$$$$

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> <smiles>
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=C(C=CC=C5)[C@]44C[C@@H](C2[C@H]4O)N3[C@@H]1O

> <DTXSID>
DTXSID6045537

$$$$

     RDKit          2D

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> <smiles>
Cl.CN(C)CCN1N=NN=C1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC1=CSC(N)=N1)C2=O)C(O)=O

> <DTXSID>
DTXSID1045538

$$$$

     RDKit          2D

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  2  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  5  7  2  0
  2  8  1  0
  8  9  1  0
  8 10  2  0
 12 11  1  1
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 15 17  2  0
 12 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 22  1  0
 33 28  1  0
M  CHG  4   6  -1  16  -1  22   1  28   1
M  END
> <smiles>
O[C@H]([C@H](O)C([O-])=O)C(O)=O.O[C@H]([C@H](O)C([O-])=O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1

> <DTXSID>
DTXSID5045542

$$$$

     RDKit          2D

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    4.1443   -2.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6443   -0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   -3.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3943   -3.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  1
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  6  1  0
 26 21  1  0
 14  8  1  0
M  CHG  4   1  -1   2   1   3  -1   6   1
M  END
> <smiles>
[O-][N+]([O-])=O.C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1

> <DTXSID>
DTXSID0045543

$$$$

     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    5.0981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 15 10  1  0
 25 20  1  0
 31 26  1  0
M  END
> <smiles>
C[C@H](O)C(O)=O.C[C@@H](CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID5045544

$$$$

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  1  6
 18 19  1  0
 18 20  2  0
  4 21  1  0
 21 22  2  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 23  3  1  0
 29 24  1  0
 16  8  1  0
 15  9  1  0
M  CHG  2   1   1  19  -1
M  END
> <smiles>
[Na+].CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)C(=NO1)C1=CC=CC=C1Cl

> <DTXSID>
DTXSID4045551

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  1  0
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 14 15  1  0
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 21 22  1  0
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 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 21  1  0
M  END
> <smiles>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)C(=O)N1CCN(C)CC1

> <DTXSID>
DTXSID4045555

$$$$

     RDKit          2D

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M  END
> <smiles>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCC1=NC(=NO1)C1=CC=CC=C1

> <DTXSID>
DTXSID9045556

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC1C2=CC=CC=C2CCC2=C1C=CC=C2

> <DTXSID>
DTXSID4045557

$$$$

     RDKit          2D

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> <smiles>
CS(O)(=O)=O.CS(O)(=O)=O.CN(C)S(=O)(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(C)CC2)C=C1

> <DTXSID>
DTXSID9045558

$$$$

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> <smiles>
CCNCC.OC1=CC(=C(O)C=C1)S(O)(=O)=O

> <DTXSID>
DTXSID4045559

$$$$

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> <smiles>
O[C@@H]([C@@H](O)C(O)=O)C(O)=O.C[C@@H](CN(C)C)CN1C2=C(SC3=C1C=CC=C3)C=CC=C2.C[C@@H](CN(C)C)CN1C2=C(SC3=C1C=CC=C3)C=CC=C2

> <DTXSID>
DTXSID3045560

$$$$

     RDKit          2D

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 24  4  1  0
 23  7  1  0
 20 16  1  0
M  CHG  4   1   1   2   1  14  -1  26  -1
M  END
> <smiles>
[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)C(C([O-])=O)C3=CSC=C3)C(=O)N2[C@H]1C([O-])=O

> <DTXSID>
DTXSID8045561

$$$$

     RDKit          2D

 39 41  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OS(=O)(=O)C1=CC=C2C=CC=CC2=C1.CCC(=O)O[C@](CC1=CC=CC=C1)([C@@H](C)CN(C)C)C1=CC=CC=C1

> <DTXSID>
DTXSID8045563

$$$$

     RDKit          2D

 43 45  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   1   1   2   1  34  -1  42  -1
M  END
> <smiles>
[Na+].[Na+].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O)OC(=O)CCC([O-])=O

> <DTXSID>
DTXSID7045572

$$$$

     RDKit          2D

 48 51  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
[Na+].CC[C@]1(CC[C@@H](O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@@H](C)[C@@H](OC)[C@H](C)C([O-])=O)O1)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C

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> <smiles>
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSC1=CC=NC=C1)C2=O)C([O-])=O

> <DTXSID>
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> <smiles>
O[C@@H]([C@@H](O)C(O)=O)C(O)=O.CN1CCCN=C1\C=C\C1=C(C)C=CS1

> <DTXSID>
DTXSID2045575

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CN1N=NN=C1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](O)C1=CC=CC=C1)C2=O)C([O-])=O

> <DTXSID>
DTXSID2045579

$$$$

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> <smiles>
O[C@@H]([C@@H](O)C(O)=O)C(O)=O.C[C@H](N)[C@H](O)C1=CC(O)=CC=C1

> <DTXSID>
DTXSID1045580

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  9 10  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 24 18  1  0
M  END
> <smiles>
COC(N)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <DTXSID>
DTXSID1045582

$$$$

     RDKit          2D

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  1  2  1  0
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  8 10  1  0
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 13  6  1  0
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M  END
> <smiles>
NCCO.CC1=CC(=O)N(O)C(=C1)C1CCCCC1

> <DTXSID>
DTXSID6045583

$$$$

     RDKit          2D

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 33 34  1  0
 33 35  2  0
  8 36  1  0
 36 37  2  0
 37  5  1  0
 15 10  1  0
 26 21  1  0
 31 12  1  0
M  CHG  4   1   1   8   1  28  -1  34  -1
M  END
> <smiles>
[Na+].NC(=O)C1=CC=[N+](CC2=C(N3[C@@H](SC2)[C@H](NC(=O)[C@H](C2=CC=CC=C2)S([O-])(=O)=O)C3=O)C([O-])=O)C=C1

> <DTXSID>
DTXSID6045585

$$$$

     RDKit          2D

 39 38  0  0  0  0  0  0  0  0999 V2000
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 21  9  1  0
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M  CHG  3   3   2   7  -1  25  -1
M  END
> <smiles>
O.O.[Ca++].CC(C([O-])=O)C1=CC(OC2=CC=CC=C2)=CC=C1.CC(C([O-])=O)C1=CC(OC2=CC=CC=C2)=CC=C1

> <DTXSID>
DTXSID6045587

$$$$

     RDKit          2D

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M  END
> <smiles>
CS(O)(=O)=O.CNCCC1=NC=CC=C1

> <DTXSID>
DTXSID1045588

$$$$

     RDKit          2D

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   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  3  0
  4 13  1  0
 13 14  1  6
 14 15  1  0
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 18 19  1  0
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 23 24  1  0
 16 25  2  0
 25 26  1  0
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 27 28  2  0
 25 29  1  0
 29 30  1  0
 29 31  2  0
 27  4  1  0
 26 13  1  0
 23 19  1  0
M  CHG  2   1   1  30  -1
M  END
> <smiles>
[Na+].CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C([O-])=O

> <DTXSID>
DTXSID5045590

$$$$

     RDKit          2D

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  6  7  1  0
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  9 10  2  0
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 11 12  2  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 14 27  1  0
 27 28  2  0
 28 11  1  0
M  END
> <smiles>
CS(O)(=O)=O.CCOC(=O)C1=CC=C(OC(=O)CCCCCNC(N)=N)C=C1

> <DTXSID>
DTXSID0045591

$$$$

     RDKit          2D

 22 20  0  0  0  0  0  0  0  0999 V2000
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 13  5  1  0
 22 16  1  0
M  CHG  2   3   1   9  -1
M  END
> <smiles>
O.O.[Na+].CN1C(CC([O-])=O)=CC=C1C(=O)C1=CC=C(C)C=C1

> <DTXSID>
DTXSID5045594

$$$$

     RDKit          2D

 38 39  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   1   1   2   1  11  -1  37  -1
M  END
> <smiles>
[Na+].[Na+].CO[C@]1(NC(=O)C(C([O-])=O)C2=CC=C(O)C=C2)[C@H]2OCC(CSC3=NN=NN3C)=C(N2C1=O)C([O-])=O

> <DTXSID>
DTXSID0045595

$$$$

     RDKit          2D

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M  END
> <smiles>
NC(CO)(CO)CO.OC(=O)[C@@H]1CCN2C1=CC=C2C(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID0045597

$$$$

     RDKit          2D

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M  END
> <smiles>
CS(O)(=O)=O.COC1=CC2=C(C=C1OC)C(N)=NC(=N2)N1CCN(CC1)C(=O)C1COC2=C(O1)C=CC=C2

> <DTXSID>
DTXSID5045598

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=CC=C(C=C1)S([O-])(=O)=O.CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID7045601

$$$$

     RDKit          2D

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 18  3  1  0
 21  3  1  0
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M  END
> <smiles>
[K+].C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]2(O)CCC([O-])=O

> <DTXSID>
DTXSID2045602

$$$$

     RDKit          2D

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> <smiles>
CO[C@]12C[C@@H](COC(=O)C3=CC(Br)=CN=C3)CN(C)[C@@H]1CC1=CN(C)C3=CC=CC2=C13

> <DTXSID>
DTXSID7045607

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2

> <DTXSID>
DTXSID1045615

$$$$

     RDKit          2D

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OCC(O)CN1CCN(CC1)C1=CC=CC=C1

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[Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

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CCCCCCCCNC(C)C(O)C1=CC=C(SC(C)C)C=C1

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CC1=CC=CC(C)=C1NC1=NC=CC=C1C(O)=O

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DTXSID3045693

$$$$

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CNC(=O)OCC1=CC=CC(COC(=O)NC)=N1

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DTXSID5045708

$$$$

     RDKit          2D

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Cl.CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN3CCSC1=C23)C(O)=O

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DTXSID0045709

$$$$

     RDKit          2D

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COP(=O)(OC)OC(C1=CC=C(Cl)C=C1)P(=O)(OC)OC

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DTXSID6045741

$$$$

     RDKit          2D

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Cl.NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1

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DTXSID6045749

$$$$

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Cl.Cl.OCCN1CCN(CCCN2C3=CC=CC=C3C=CC3=CC=CC=C23)CC1

> <DTXSID>
DTXSID5045752

$$$$

     RDKit          2D

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Cl.O=C1NCC2(CCN(CCC3=CC=CC=C3)CC2)O1

> <DTXSID>
DTXSID3045770

$$$$

     RDKit          2D

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OC(=O)\C=C/C(O)=O.CCOC(=O)NC1=C(N)N=C(NCC2=CC=C(F)C=C2)C=C1

> <DTXSID>
DTXSID8045771

$$$$

     RDKit          2D

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> <smiles>
NC(=O)C1=C(O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <DTXSID>
DTXSID8045777

$$$$

     RDKit          2D

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> <smiles>
Cl.CN(CCCOC1=CC=C(Cl)C=C1Cl)CC#C

> <DTXSID>
DTXSID3045778

$$$$

     RDKit          2D

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> <smiles>
Cl.CC(N)COC1=C(C)C=CC=C1C

> <DTXSID>
DTXSID2045783

$$$$

     RDKit          2D

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> <smiles>
CC1(C)CCC(CC1)NC(=O)[C@@H](N)CCC(O)=O

> <DTXSID>
DTXSID2045787

$$$$

     RDKit          2D

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> <smiles>
OC(=O)\C=C/C(O)=O.CN1CC(C2=CC=CC=C2)C2=C(C1)C(N)=CC=C2

> <DTXSID>
DTXSID1045790

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.CCCC(C(=O)OCCN(CC)CC)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID1045792

$$$$

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> <DTXSID>
DTXSID1045794

$$$$

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COC1=CC=C(CCNC[C@H](O)C2=CC=C(O)C=C2)C=C1OC

> <DTXSID>
DTXSID8045800

$$$$

     RDKit          2D

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Cl.OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1

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DTXSID8045802

$$$$

     RDKit          2D

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DTXSID3045805

$$$$

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$$$$

     RDKit          2D

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> <smiles>
Cl.CC1=C(C=C(C#N)C(=O)N1)C1=CN2C=CN=C2C=C1

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     RDKit          2D

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> <smiles>
[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)C(C([O-])=O)C3=CC=CC=C3)C(=O)N2[C@H]1C([O-])=O

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DTXSID6045820

$$$$

     RDKit          2D

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> <smiles>
Cl.CN[C@@H](C)[C@H](O)C1=CC=CC=C1

> <DTXSID>
DTXSID1045825

$$$$

     RDKit          2D

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> <smiles>
[K+].CC1(C)S[C@@H]2[C@H](N3C(=O)C(NC3(C)C)C3=CC=CC=C3)C(=O)N2[C@H]1C([O-])=O

> <DTXSID>
DTXSID0045830

$$$$

     RDKit          2D

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CC(C(O)=O)C1=CC=C(C=C1)N1CC2=CC=CC=C2C1=O

> <DTXSID>
DTXSID5045831

$$$$

     RDKit          2D

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> <smiles>
[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O

> <DTXSID>
DTXSID0045832

$$$$

     RDKit          2D

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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

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DTXSID5045833

$$$$

     RDKit          2D

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NC(=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID0045836

$$$$

     RDKit          2D

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CCC(=O)C1=C(O)C=C(O)C=C1O

> <DTXSID>
DTXSID3045851

$$$$

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OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1C2=CC=CC=C2SC2=CC=CC=C12

> <DTXSID>
DTXSID7045863

$$$$

     RDKit          2D

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> <smiles>
Cl.CC(CN1CCCCC1)C(=O)C1=CC=C(C)C=C1

> <DTXSID>
DTXSID2045868

$$$$

     RDKit          2D

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CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1

> <DTXSID>
DTXSID1045871

$$$$

     RDKit          2D

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[Ca++].C[C@@H]1O[C@@H]1P([O-])([O-])=O

> <DTXSID>
DTXSID1045873

$$$$

     RDKit          2D

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[Na+].CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSC4=NN=NN4C)=C(N3C2=O)C([O-])=O)C2=CC=C(O)C=C2)C(=O)C1=O

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     RDKit          2D

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> <smiles>
OC1=CC2=C(SC(=O)O2)C=C1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)CC(C)(C)C1=CC=C(O)C(CC2=CC=C(Cl)C=C2Cl)=C1

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DTXSID5045889

$$$$

     RDKit          2D

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> <smiles>
[Na+].CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]1CC[C@](O)(CC)[C@H](C)O1)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1=C(C([O-])=O)C(O)=C(C)C=C1

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DTXSID9045895

$$$$

     RDKit          2D

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> <smiles>
[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

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$$$$

     RDKit          2D

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> <smiles>
CCCCCCOC1=CC=CC=C1C(N)=O

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$$$$

     RDKit          2D

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M  END
> <smiles>
OC1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(C=C23)C#N)CC1

> <DTXSID>
DTXSID5045910

$$$$

     RDKit          2D

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> <smiles>
Cl.CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O

> <DTXSID>
DTXSID9045922

$$$$

     RDKit          2D

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> <smiles>
NC1=NC(=CS1)C(=C\CC(O)=O)\C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O

> <DTXSID>
DTXSID4045925

$$$$

     RDKit          2D

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> <smiles>
C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@]21CCC(=O)O1

> <DTXSID>
DTXSID3045930

$$$$

     RDKit          2D

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> <smiles>
CS(O)(=O)=O.CCN1C=C(C(O)=O)C(=O)C2=C1C=C(N1CCN(C)CC1)C(F)=C2

> <DTXSID>
DTXSID8045935

$$$$

     RDKit          2D

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     RDKit          2D

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> <DTXSID>
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OC(=O)\C=C/C(O)=O.CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1

> <DTXSID>
DTXSID5046017

$$$$

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OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2S

> <DTXSID>
DTXSID5046019

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID4046022

$$$$

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     RDKit          2D

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$$$$

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NC1=NC(=CS1)C(=N\O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O

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$$$$

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     RDKit          2D

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     RDKit          2D

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DTXSID3046112

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     RDKit          2D

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DTXSID3046114

$$$$

     RDKit          2D

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CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl

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DTXSID2046121

$$$$

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> <smiles>
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> <DTXSID>
DTXSID7046128

$$$$

     RDKit          2D

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> <smiles>
CNC1=C2CCCCC2=NN1C

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DTXSID1046130

$$$$

     RDKit          2D

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OC(=O)C(CC1=CC(I)=C(O)C(I)=C1)C1=CC=CC=C1

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DTXSID6046131

$$$$

     RDKit          2D

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> <smiles>
CN1C(C(=O)NC2=CC=CC=N2)C(=O)C2=C(C=C(Cl)S2)S1(=O)=O

> <DTXSID>
DTXSID6046133

$$$$

     RDKit          2D

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> <smiles>
O=C(CN1CCNCC1)NC1CCCCC1

> <DTXSID>
DTXSID0046147

$$$$

     RDKit          2D

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COC(=O)C1=C(C)NC(C)=C(C1C1=C(OC(F)F)C=CC=C1)C(=O)OC

> <DTXSID>
DTXSID5046148

$$$$

     RDKit          2D

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NS(=O)(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O

> <DTXSID>
DTXSID4046153

$$$$

     RDKit          2D

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[O-][N+]1=C(C2=CC=CC=C2)C2=C(NC(=O)C1)C=CC(Cl)=C2

> <DTXSID>
DTXSID4046155

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID3046164

$$$$

     RDKit          2D

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[O-][N+]1=C2C=CC=CC2=[N+]([O-])C=C1

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$$$$

     RDKit          2D

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COC1=NC=CN=C1NS(=O)(=O)C1=CC=C(N)C=C1

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$$$$

     RDKit          2D

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COC1=CC(=CC(OC)=C1OC)C(=S)N1CCOCC1

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DTXSID0046195

$$$$

     RDKit          2D

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DTXSID5046196

$$$$

     RDKit          2D

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OC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1

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$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(CC2=CN=C(N)N=C2N)C=C1OC

> <DTXSID>
DTXSID2046200

$$$$

     RDKit          2D

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OC(=O)CC(O)(CC(O)=O)C(O)=O.CCOC1=C(C=C(Cl)C(N)=C1)C(=O)NCC1CN(CC2=CC=C(F)C=C2)CCO1

> <DTXSID>
DTXSID7046207

$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCC1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1

> <DTXSID>
DTXSID1046215

$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC(NNC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID0046220

$$$$

     RDKit          2D

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> <smiles>
CC1=C(Cl)C(=O)OC2=CC(OP(=O)(OCCCl)OCCCl)=CC=C12

> <DTXSID>
DTXSID5046221

$$$$

     RDKit          2D

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> <smiles>
OC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O

> <DTXSID>
DTXSID0046226

$$$$

     RDKit          2D

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     RDKit          2D

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DTXSID0046270

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$$$$

     RDKit          2D

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$$$$

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> <smiles>
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> <smiles>
OC1=C2O[C@H]3C(=O)CC[C@@]4(O)[C@H]5CC(C=C1)=C2[C@@]34CCN5CC1CC1

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> <smiles>
[Cl-].[Cl-].C[N+](C)(C)CC[N+]1(C)CC2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2C1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCN(CC)CCNC(=O)COC1=CC=C(Cl)C=C1

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DTXSID6046424

$$$$

     RDKit          2D

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Cl.Cl.COC1=CC=C(CN2CCN(CC2)C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C(OC)=C1OC

> <DTXSID>
DTXSID1046427

$$$$

     RDKit          2D

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DTXSID6046428

$$$$

     RDKit          2D

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CCOC(=O)C1=C(C)NC(C)=C(C1C1=C(\C=C\C(=O)OC(C)(C)C)C=CC=C1)C(=O)OCC

> <DTXSID>
DTXSID1046429

$$$$

     RDKit          2D

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O=C(CS(=O)CC1=CC=CO1)NC\C=C/COC1=NC=CC(CN2CCCCC2)=C1

> <DTXSID>
DTXSID0046434

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[H]\C(=C(\C)C[C@@H]1OC[C@]([H])(C[C@@H]2O[C@@]2([H])[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O)C(=O)OCCCCCCCCC(O)=O

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DTXSID0046438

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID9046449

$$$$

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> <DTXSID>
DTXSID3046459

$$$$

     RDKit          2D

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Cl.COC(=O)C1=CC=CC=C1C(=O)C1=CC=C(OCCN2CCCCC2)C=C1

> <DTXSID>
DTXSID7046461

$$$$

     RDKit          2D

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> <DTXSID>
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$$$$

     RDKit          2D

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CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1

> <DTXSID>
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$$$$

     RDKit          2D

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NC(=O)OCCCC1=CC=CC=C1

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$$$$

     RDKit          2D

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> <DTXSID>
DTXSID6046470

$$$$

     RDKit          2D

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Cl.CC(CCC1=CC=C(O)C=C1)NCC(O)C1=CC=C(O)C=C1

> <DTXSID>
DTXSID1046471

$$$$

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$$$$

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Cl.Cl.NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1

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DTXSID6046505

$$$$

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CCN(CC)CCOC1=CC=C(C=C1)C(O)(CC1=CC=C(Cl)C=C1)C1=CC=C(C)C=C1

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DTXSID6046507

$$$$

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CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C

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DTXSID0046513

$$$$

     RDKit          2D

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Cl.CCOC(=O)[C@@H](N)CS

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DTXSID4046527

$$$$

     RDKit          2D

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S=C=NC1=CC=C(C=C1)N=C=S

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DTXSID3046532

$$$$

     RDKit          2D

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CC(=O)N[C@@H](CCC(O)=O)C(O)=O

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DTXSID3046534

$$$$

     RDKit          2D

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CC(C)CCCC(C)N

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DTXSID8046535

$$$$

     RDKit          2D

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O=[Bi]O[Bi]=O

> <DTXSID>
DTXSID8046537

$$$$

     RDKit          2D

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NC(=O)CCCCC1CCSS1

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DTXSID2046541

$$$$

     RDKit          2D

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FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

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DTXSID7046548

$$$$

     RDKit          2D

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Cl.Cl.CC1=C(O)C(CO)=C(CSSCC2=C(CO)C(O)=C(C)N=C2)C=N1

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DTXSID1046550

$$$$

     RDKit          2D

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NC(=O)C1C2=CC=CC=C2CCC2=CC=CC=C12

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DTXSID6046551

$$$$

     RDKit          2D

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CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1

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DTXSID6046555

$$$$

     RDKit          2D

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COC(=O)CCCCCCCCC=C

> <DTXSID>
DTXSID5046566

$$$$

     RDKit          2D

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CC(=O)OC1=CC=C(C)C=C1

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DTXSID0046567

$$$$

     RDKit          2D

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OC1=C(I)C=C(C=C1I)[N+]([O-])=O

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DTXSID4046573

$$$$

     RDKit          2D

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CCON=O

> <DTXSID>
DTXSID9046574

$$$$

     RDKit          2D

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   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -4.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7990    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  2  3
 18 19  1  0
 18 20  1  0
 11 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  2  0
 32 35  2  0
 25 36  1  0
 36 37  1  0
 36 38  2  0
 36 39  2  0
 10  5  1  0
 17 12  1  0
 30 21  2  0
 27 22  1  0
M  CHG  4   1   1  18   1  33  -1  37  -1
M  END
> <smiles>
[Na+].CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C2C=CC(=CC2=CC(=C1O)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID4046577

$$$$

     RDKit          2D

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   -0.2010    5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    4.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 21 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  2  0
 13 37  2  0
 11 38  1  0
 38 39  1  0
 38 40  2  0
 38 41  2  0
  7 42  1  0
 42 43  1  0
 42 44  2  0
 42 45  2  0
 37  5  1  0
 37  9  1  0
 32 16  2  0
 22 17  1  0
 30 25  1  0
M  CHG  6   1   1   2   1   3   1  34  -1  39  -1  43  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].OC1=CC(=CC2=CC(=CC(N=NC3=C4C=CC=C(C4=C(NC4=CC=CC=C4)C=C3)S([O-])(=O)=O)=C12)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID9046578

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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    2.5981    4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
M  END
> <smiles>
S=[Sb](=S)S[Sb](=S)=S

> <DTXSID>
DTXSID8046583

$$$$

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
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   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
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  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
 11  6  1  0
M  END
> <smiles>
O=C1NC(=O)C2=CC=CC=C2O1

> <DTXSID>
DTXSID3046584

$$$$

     RDKit          2D

 11  9  0  0  0  0  0  0  0  0999 V2000
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   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  4  5  2  0
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 11  4  1  0
M  END
> <smiles>
O.O.OC1=CC(O)=CC(O)=C1

> <DTXSID>
DTXSID3046586

$$$$

     RDKit          2D

 40 39  0  0  0  0  0  0  0  0999 V2000
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   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
M  END
> <smiles>
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C

> <DTXSID>
DTXSID2046593

$$$$

     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
O.CC1=C(O)C(C=O)=C(COP(O)(O)=O)C=N1

> <DTXSID>
DTXSID7046594

$$$$

     RDKit          2D

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> <smiles>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C(=O)NC1=O)C(F)(F)F

> <DTXSID>
DTXSID4046602

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOCCOC(=O)C(CC)(CC)C1=CC=CC=C1

> <DTXSID>
DTXSID4046608

$$$$

     RDKit          2D

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> <smiles>
FCOC(C(F)(F)F)C(F)(F)F

> <DTXSID>
DTXSID8046614

$$$$

     RDKit          2D

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> <smiles>
COS([O-])(=O)=O.C[N+]1(C)CCCCC1COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID3046615

$$$$

     RDKit          2D

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> <smiles>
ClC1=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=CS1

> <DTXSID>
DTXSID3046619

$$$$

     RDKit          2D

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M  CHG  2   1   1  18  -1
M  END
> <smiles>
[K+].CC1=CC=CN2C(=O)C(=CN=C12)C1=NN=N[N-]1

> <DTXSID>
DTXSID7046623

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
COC(=O)C1=C(NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC(C)C)C#N

> <DTXSID>
DTXSID2046624

$$$$

     RDKit          2D

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 22 25  2  0
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 29  5  1  0
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M  END
> <smiles>
Cl.CCOC1=C(OCCN[C@H](C)CC2=CC(=C(OC)C=C2)S(N)(=O)=O)C=CC=C1

> <DTXSID>
DTXSID2046628

$$$$

     RDKit          2D

 30 30  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
Cl.Cl.CCOC(CN1CCN(CC(C)C(=O)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <DTXSID>
DTXSID1046631

$$$$

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCOC1=CC(OCC)=C(C=C1OCC)C(=O)CCC(O)=O

> <DTXSID>
DTXSID6046634

$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1   1  23  -1
M  END
> <smiles>
[Na+].OC1=CC(=NC2=C1C1=NC3=C(OC1=CC2=O)C=CC=C3)C([O-])=O

> <DTXSID>
DTXSID1046637

$$$$

     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
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CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(OC(C)(CC)C(O)=O)C=C1)C(O)=O

> <DTXSID>
DTXSID6046638

$$$$

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CC1=CC=CC(C)=C1NC(=O)CC12CCCN1CCC2

> <DTXSID>
DTXSID1046639

$$$$

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> <smiles>
CC(C)C(=O)OCC\C(SS\C(CCOC(=O)C(C)C)=C(\C)N(CC1=C(N)N=C(C)N=C1)C=O)=C(/C)N(CC1=C(N)N=C(C)N=C1)C=O

> <DTXSID>
DTXSID5046641

$$$$

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> <smiles>
[Na+].CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1

> <DTXSID>
DTXSID5046643

$$$$

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  3  4  1  0
  4  5  2  0
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 24  9  1  0
 34 29  1  0
 57 42  1  0
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 23 10  1  0
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 20 16  1  0
 53 49  1  0
M  END
> <smiles>
Cl.CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1.CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1

> <DTXSID>
DTXSID0046646

$$$$

     RDKit          2D

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   -2.2500   -7.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  6
  8  6  1  6
  8  9  1  0
  9 10  1  1
 10 11  1  0
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  9 20  1  0
 20 21  1  6
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 22 23  1  0
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 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  2  0
 20  4  1  0
 23  4  1  0
 18  8  1  0
 18 12  1  0
M  CHG  4   1   1   2   1  30  -1  31  -1
M  END
> <smiles>
[Na+].[Na+].C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COP([O-])([O-])=O

> <DTXSID>
DTXSID5046647

$$$$

     RDKit          2D

 33 30  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 18 19  1  0
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 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  CHG  3   1   2  16  -1  32  -1
M  END
> <smiles>
[Ca++].CC(C)(CO)[C@@H](O)C(=O)NCCCC([O-])=O.CC(C)(CO)[C@@H](O)C(=O)NCCCC([O-])=O

> <DTXSID>
DTXSID9046653

$$$$

     RDKit          2D

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M  END
> <smiles>
NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)C2=C(O1)C=CC(F)=C2

> <DTXSID>
DTXSID4046654

$$$$

     RDKit          2D

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> <smiles>
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> <DTXSID>
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> <smiles>
Cl.COC1=CC(CCC2=CC=CC=C2OCC(CN(C)C)OC(=O)CCC(O)=O)=CC=C1

> <DTXSID>
DTXSID8046662

$$$$

     RDKit          2D

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> <smiles>
CN=C1C=CC(C=C1)=C(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C

> <DTXSID>
DTXSID8046666

$$$$

     RDKit          2D

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> <smiles>
Cl.CC(=O)OCC(=O)NCCCOC1=CC(CN2CCCCC2)=CC=C1

> <DTXSID>
DTXSID2046670

$$$$

     RDKit          2D

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[Br-].CC[N+]1(CCOC(=O)C(O)(C2=CC=CC=C2)C2=CC=CC=C2)CCCCC1

> <DTXSID>
DTXSID7046677

$$$$

     RDKit          2D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

> <DTXSID>
DTXSID6046682

$$$$

     RDKit          2D

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M  END
> <smiles>
OS(O)(=O)=O.OC(CNCCCCCCNCC(O)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

> <DTXSID>
DTXSID6046688

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.CC1CN(CCN1)C1=C(F)C(C)=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O

> <DTXSID>
DTXSID0046692

$$$$

     RDKit          2D

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> <smiles>
Cl.COC1=CC=C(C=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1

> <DTXSID>
DTXSID5046693

$$$$

     RDKit          2D

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> <smiles>
[Na+].[Na+].NC(=O)OC[C@@H]1[C@H](NC(=O)C(=N/OCC([O-])=O)\C2=CSC(N)=N2)C(=O)N1S([O-])(=O)=O

> <DTXSID>
DTXSID1046712

$$$$

     RDKit          2D

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> <smiles>
CN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(CCF)C2=C1F)C(O)=O

> <DTXSID>
DTXSID1046714

$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(C=C1)C1=NOC(CC(O)=O)=C1C1=CC=C(OC)C=C1

> <DTXSID>
DTXSID1046716

$$$$

     RDKit          2D

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> <smiles>
Cl.FC(F)(F)C1=CC=CC(=C1)C1=CCN(CCC2=CC=C3C=CC=CC3=C2)CC1

> <DTXSID>
DTXSID5046724

$$$$

     RDKit          2D

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> <smiles>
Cl.OC1=CN2CC3=C(NC2=N1)C=CC(Cl)=C3Cl

> <DTXSID>
DTXSID0046725

$$$$

     RDKit          2D

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Cl.CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1

> <DTXSID>
DTXSID5046726

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=C2C=CC=C3)=CC=C1

> <DTXSID>
DTXSID3046740

$$$$

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N[Pt]1(N)OC(=O)C2(CCC2)C(=O)O1

> <DTXSID>
DTXSID3046742

$$$$

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C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

> <DTXSID>
DTXSID8046749

$$$$

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DTXSID4046787

$$$$

     RDKit          2D

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> <smiles>
CCCCCC1=CC=C(C)C=C1O

> <DTXSID>
DTXSID8046791

$$$$

     RDKit          2D

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Cl.CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(=C1)C(F)(F)F

> <DTXSID>
DTXSID3046798

$$$$

     RDKit          2D

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NC1=NC(=O)C(Br)=C(N1)C1=CC=CC=C1

> <DTXSID>
DTXSID5046803

$$$$

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C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

> <DTXSID>
DTXSID5046807

$$$$

     RDKit          2D

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CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F

> <DTXSID>
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$$$$

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> <DTXSID>
DTXSID9046813

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID3046825

$$$$

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DTXSID2046834

$$$$

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$$$$

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> <smiles>
Cl.COC1=C(CN(C)C)C2=C(C=C1)C(=O)C(C)=C(O2)C1=CC=CC=C1

> <DTXSID>
DTXSID1046841

$$$$

     RDKit          2D

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> <smiles>
Cl.CC(CN1C2=C(SC3=C1N=CC=C3)C=CC=C2)N(C)C

> <DTXSID>
DTXSID1046845

$$$$

     RDKit          2D

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> <smiles>
Cl.CO[C@H]1C[C@@H]2CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC

> <DTXSID>
DTXSID6046846

$$$$

     RDKit          2D

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> <smiles>
Cl.CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID1046847

$$$$

     RDKit          2D

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> <smiles>
Cl.CC(C)(C)NCC(O)CSC1=NC(=CS1)C1=CC=C(S1)C(N)=O

> <DTXSID>
DTXSID1046849

$$$$

     RDKit          2D

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> <smiles>
Cl.CCN(CC)C(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)(C)C)C=C1

> <DTXSID>
DTXSID0046850

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID5046851

$$$$

     RDKit          2D

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> <smiles>
OC(=O)\C=C/C(O)=O.COC1=CC(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)=CC(OC)=C1OC

> <DTXSID>
DTXSID5046859

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC(Cl)=C(Cl)C=C1OCC#CI

> <DTXSID>
DTXSID9046865

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=C(C=CC=C1Cl)C1=CNC=C1Cl

> <DTXSID>
DTXSID9046867

$$$$

     RDKit          2D

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> <smiles>
NC(=S)NS(=O)(=O)C1=CC=C(N)C=C1

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DTXSID4046868

$$$$

     RDKit          2D

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> <smiles>
COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O

> <DTXSID>
DTXSID8046870

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[O-]S(=O)(=O)CNNC(=O)C1=CC=NC=C1

> <DTXSID>
DTXSID7046885

$$$$

     RDKit          2D

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> <smiles>
CN1C(CCCC(O)=O)=NC2=C1C=CC(=C2)N(CCCl)CCCl

> <DTXSID>
DTXSID2046888

$$$$

     RDKit          2D

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> <smiles>
C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC5=NON=C5C[C@]4(C)[C@H]3CC[C@]12C

> <DTXSID>
DTXSID7046889

$$$$

     RDKit          2D

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> <smiles>
CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](CN1C2=C(C=C(C)C(C)=C2)N=C2C(=O)NC(=O)N=C12)OC(=O)CCC

> <DTXSID>
DTXSID6046892

$$$$

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> <smiles>
COCC(=O)NC1=C(C=CC(SC2=CC=CC=C2)=C1)N=C(NC(=O)OC)NC(=O)OC

> <DTXSID>
DTXSID6046898

$$$$

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M  END
> <smiles>
CC\C(=C(\CC)C1=CC=C(OP(O)(O)=O)C=C1)C1=CC=C(OP(O)(O)=O)C=C1

> <DTXSID>
DTXSID3046906

$$$$

     RDKit          2D

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M  END
> <smiles>
OS(O)(=O)=O.CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=CC4=C3CCC4)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1

> <DTXSID>
DTXSID8046909

$$$$

     RDKit          2D

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M  END
> <smiles>
NS(=O)(=O)C1=CC(C2=NN=NN2)=C(NCC2=CC=CS2)C=C1Cl

> <DTXSID>
DTXSID7046910

$$$$

     RDKit          2D

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M  END
> <smiles>
OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O.CCOCCN1C(=NC2=C1C=CC=C2)N1CCCN(C)CC1

> <DTXSID>
DTXSID2046911

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1[C@@H](CN(C)C1=O)C(O)=O

> <DTXSID>
DTXSID7046912

$$$$

     RDKit          2D

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[Na+].CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSC[C@H](N)C(O)=O)C([O-])=O

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     RDKit          2D

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[Cl-].COC(=O)CCC[N+](C)(C)C

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     RDKit          2D

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[I-].C[N+]1(CC2COC(O2)(C2CCCCC2)C2=CC=CC=C2)CCCCC1

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DTXSID6046925

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CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O

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DTXSID5046934

$$$$

     RDKit          2D

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CN(C)CCOC(=O)COC1=CC=C(Cl)C=C1

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DTXSID9046940

$$$$

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Cl.CNCCCN1C2=C(CCC3=C1C=CC=C3)C=CC=C2

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DTXSID9046942

$$$$

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[K+].CC(C)OC([S-])=S

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[Zr+4].CCC[O-].CCC[O-].CCC[O-].CCC[O-]

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$$$$

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> <smiles>
Cl.COC1=CC(OC)=C(C(=O)CCCN2CCCC2)C(OC)=C1

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DTXSID6046977

$$$$

     RDKit          2D

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> <smiles>
OS(=O)(=O)C1=CC=CC2=C1C=CC=C2S(O)(=O)=O

> <DTXSID>
DTXSID5046982

$$$$

     RDKit          2D

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> <smiles>
Cl.ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1

> <DTXSID>
DTXSID9046990

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1

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DTXSID4046991

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCCN(C)CC1=CC=CC=C1

> <DTXSID>
DTXSID9046992

$$$$

     RDKit          2D

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CCCCP(CCCC)CCCC

> <DTXSID>
DTXSID9046998

$$$$

     RDKit          2D

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COC1=CC=CC(OC)=C1C(O)=O

> <DTXSID>
DTXSID4046999

$$$$

     RDKit          2D

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> <smiles>
ClCCOCCOCCCl

> <DTXSID>
DTXSID8047000

$$$$

     RDKit          2D

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> <smiles>
[K+].[O-][Cl](=O)(=O)=O

> <DTXSID>
DTXSID3047003

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
O[Cl](=O)(=O)=O

> <DTXSID>
DTXSID8047004

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
OS(=O)(=O)C1=CC(=CC=C1C=CC1=CC=C(C=C1S(O)(=O)=O)[N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID7047019

$$$$

     RDKit          2D

 24 23  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  6
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> <smiles>
O.OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO

> <DTXSID>
DTXSID6047028

$$$$

     RDKit          2D

 38 40  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C21F

> <DTXSID>
DTXSID1047029

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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C[C@@H](O)C(O)=O

> <DTXSID>
DTXSID0047030

$$$$

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
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C(N(CC1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1

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DTXSID5047031

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C(O)=O.CN(C)C1CSSSC1

> <DTXSID>
DTXSID0047036

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CCCC(=O)C(C)=O

> <DTXSID>
DTXSID2047066

$$$$

     RDKit          2D

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> <smiles>
CC(C)=CCC\C(C)=C/COC(C)=O

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DTXSID2047068

$$$$

     RDKit          2D

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> <smiles>
CC1=NC(C)=C(C)N=C1C

> <DTXSID>
DTXSID6047070

$$$$

     RDKit          2D

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> <smiles>
CC(C)COC(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID6047074

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=CN=C(C)C(C)=N1

> <DTXSID>
DTXSID1047075

$$$$

     RDKit          2D

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M  END
> <smiles>
O[Cu]OC(=O)O[Cu]O

> <DTXSID>
DTXSID1047077

$$$$

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC(=C)[C@H]1CCC(C)=CC1

> <DTXSID>
DTXSID6047078

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCC(=O)OC

> <DTXSID>
DTXSID5047083

$$$$

     RDKit          2D

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> <smiles>
CC(=O)C1=CC=CN1

> <DTXSID>
DTXSID0047084

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)C1=NC=CN=C1

> <DTXSID>
DTXSID5047085

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C1=C(OC)C=CC=C1

> <DTXSID>
DTXSID5047087

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(S)C(C)S

> <DTXSID>
DTXSID5047089

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=CC=CC2=NC=CN=C12

> <DTXSID>
DTXSID4047090

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC(=O)OC(C)C1=CC=CC=C1

> <DTXSID>
DTXSID9047091

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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SC1CCCC1

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$$$$

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$$$$

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$$$$

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> <smiles>
CC1=C(S)C=CO1

> <DTXSID>
DTXSID5047118

$$$$

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M  END
> <smiles>
O=CC1=CC2=C(O1)C=CC=C2

> <DTXSID>
DTXSID4047121

$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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> <smiles>
CCC1=CC(=CC2=C1OCO2)C1=C(N(C2=CC=CC=C2C(F)(F)F)S(=O)(=O)C2=C1C=CC=C2)C(O)=O

> <DTXSID>
DTXSID4047250

$$$$

     RDKit          2D

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> <smiles>
COC1=C(CN[C@H]2CCCN[C@H]2C2=CC=CC=C2)C=C(OC(F)(F)F)C=C1

> <DTXSID>
DTXSID9047251

$$$$

     RDKit          2D

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M  END
> <smiles>
O[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1)C(=O)N1C[C@H](O)[C@H](O)C1

> <DTXSID>
DTXSID4047252

$$$$

     RDKit          2D

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> <smiles>
CCC1=NN(C2CCCCC2)C2=C1C=CC(=C2)[C@]1(CC[C@@H](CC1)C(O)=O)C#N

> <DTXSID>
DTXSID9047253

$$$$

     RDKit          2D

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> <smiles>
CCOC1=NC2=C(NC=C(C(=O)NCC3=CC=CC=C3)C2=O)C=C1

> <DTXSID>
DTXSID4047254

$$$$

     RDKit          2D

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> <smiles>
[Na+].CC(C)C1=CC=CC(C(C)C)=C1NC(=O)[N-]S(=O)(=O)C1=CC(=CO1)C(C)(C)O

> <DTXSID>
DTXSID9047255

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> <smiles>
CC(C)[C@]1(CCC2=CC=C(N)C=C2)CC(O)=C(SC2=CC(C)=C(CO)C=C2C(C)(C)C)C(=O)O1

> <DTXSID>
DTXSID8047262

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     RDKit          2D

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CCN1N=C(C)C2=C1C(=O)NCC(=N2)C1=CC=C(O)C=C1

> <DTXSID>
DTXSID3047263

$$$$

     RDKit          2D

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O[C@@H]1[C@@H](COC2=CC(O)=CC=C12)N1CCC(O)(CC1)C1=CC=C(F)C=C1

> <DTXSID>
DTXSID8047264

$$$$

     RDKit          2D

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ONC(=O)C1(CCCC1)N(CCC(O)=O)S(=O)(=O)C1=CC=C(OC2=CC=C(F)C=C2)C=C1

> <DTXSID>
DTXSID3047265

$$$$

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> <DTXSID>
DTXSID8047266

$$$$

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> <DTXSID>
DTXSID3047267

$$$$

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> <smiles>
FC1=CC=C(CC2CCN(CCS(=O)C3=CC=C4NC(=O)OC4=C3)CC2)C=C1

> <DTXSID>
DTXSID2047270

$$$$

     RDKit          2D

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CS(O)(=O)=O.CC1=CC(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)=CC2=C1NC(=O)CC2(C)C

> <DTXSID>
DTXSID7047271

$$$$

     RDKit          2D

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CS(O)(=O)=O.CC1=NC=CN1C1=CC=C(SC2=CC=CC(=C2)C2(CCOCC2)C(N)=O)C=C1

> <DTXSID>
DTXSID2047272

$$$$

     RDKit          2D

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> <smiles>
CNCC1=CC=C(NC(=O)C2=CNC3=C2C(=O)CCC3)C=C1

> <DTXSID>
DTXSID2047276

$$$$

     RDKit          2D

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> <smiles>
CC(C)(O)C1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC=C(F)C=C2)C=C1

> <DTXSID>
DTXSID2047278

$$$$

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> <smiles>
CC[C@@H]1C[C@H](N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(C)=O)C2=C(C=CC(=C2)C(F)(F)F)N1C(=O)OC(C)C

> <DTXSID>
DTXSID7047279

$$$$

     RDKit          2D

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> <smiles>
CNCC1=C(OC2=CC=C(Cl)C(Cl)=C2)C=CC(F)=C1

> <DTXSID>
DTXSID6047280

$$$$

     RDKit          2D

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> <smiles>
CC(C)(O)C1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC3=NON=C3C=C2)C=C1

> <DTXSID>
DTXSID1047281

$$$$

     RDKit          2D

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> <smiles>
C[C@@H](OC1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC=C3OCOC3=C2)C(F)=C1)C(O)=O

> <DTXSID>
DTXSID6047282

$$$$

     RDKit          2D

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> <smiles>
CC[C@H]1CC[C@H](NCC2=CC3=C(C=C2OC)[C@H]2C[C@H]2C(=O)N3C)[C@@H](N1)C1=CC=CC=C1

> <DTXSID>
DTXSID1047283

$$$$

     RDKit          2D

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> <smiles>
O=C(N[C@H]1CN2CCC1CC2)C1=CC2=C(OC=C2)C=N1

> <DTXSID>
DTXSID6047284

$$$$

     RDKit          2D

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> <smiles>
COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1

> <DTXSID>
DTXSID6047286

$$$$

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> <smiles>
COCC1=NN=C(N1C1=C(Cl)C(Cl)=CC2=C1NC(=O)C(=O)N2)C1=C[N+]([O-])=CC=C1

> <DTXSID>
DTXSID1047287

$$$$

     RDKit          2D

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> <smiles>
CCCOC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CC)CC1)C1=NC2=C(CC)N(CC3=CC=CC=N3)N=C2C(=O)N1

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$$$$

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$$$$

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> <DTXSID>
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CC(C)(O)C1=COC(=C1)S(=O)(=O)NC(=O)NC1=C2CCCC2=CC2=C1CCC2

> <DTXSID>
DTXSID2047301

$$$$

     RDKit          2D

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NC(=O)N(O)[C@H]1C[C@@H](OC2=CC=CC(OC3=CC=C(F)C=C3)=C2)C=C1

> <DTXSID>
DTXSID2047303

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1N)N1C=NC2=C1N=CN=C2NCC1=CC(Cl)=CC=C1OCC1=CC(C)=NO1

> <DTXSID>
DTXSID2047305

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(NC(=O)C(O)=O)=CC(C)=C1OC1=CC=C(O)C2=C1CCC2

> <DTXSID>
DTXSID7047306

$$$$

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> <smiles>
CC1=C(CCOC2=CC=CC3=C2C=CN3CCC(O)=O)N=C(O1)C1=CC=CC=C1

> <DTXSID>
DTXSID2047307

$$$$

     RDKit          2D

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> <smiles>
CC1=C(CCOC2=CC=C(C[C@H](NC3=C(C=CC=C3)C(=O)C3=CC=CC=C3)C(O)=O)C=C2)N=C(O1)C1=CC=CC=C1

> <DTXSID>
DTXSID1047310

$$$$

     RDKit          2D

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> <smiles>
CNS(=O)(=O)C1=C(F)C=C(Cl)C(=C1)C(=O)N1CCC(CCN2C3CCC2CC(C3)N2C(C)=NC3=C2C=CC=C3)(CC1)C1=CC(F)=CC=C1

> <DTXSID>
DTXSID6047311

$$$$

     RDKit          2D

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> <smiles>
NC(=O)CN(CC(F)(F)F)C1=CC(=C(C=C1)C#N)C(F)(F)F

> <DTXSID>
DTXSID1047312

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(C=C1)S(O)(=O)=O.CCN(C(C)C)C(=O)C1=CC(OC[C@H](C)NC2=CC=NC=C2)=CC(C)=C1

> <DTXSID>
DTXSID6047313

$$$$

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> <smiles>
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> <DTXSID>
DTXSID6047315

$$$$

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> <smiles>
Cl.CCCCN1C(=O)[C@H](NC(=O)C11CCN(CC2=CC=C(OC3=CC=C(C=C3)C(O)=O)C=C2)CC1)[C@H](O)C1CCCCC1

> <DTXSID>
DTXSID1047316

$$$$

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NC(=O)N(O)[C@@H]1COC2=C1C=CC(OCC1=CC=CC=C1)=C2

> <DTXSID>
DTXSID1047318

$$$$

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> <smiles>
CC(=O)C1=CC2=C(OC(C)(C)[C@H](O)[C@H]2NC(=O)C2=CC=C(F)C=C2)C=C1

> <DTXSID>
DTXSID6047319

$$$$

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> <smiles>
Cl.CCN1CCC2(COC3=C2C=C2N(CCC2=C3)C(=O)C2=CC=C(C=C2)C2=CC=C(C=C2C)C2=NN=C(C)O2)CC1

> <DTXSID>
DTXSID5047320

$$$$

     RDKit          2D

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> <smiles>
Cl.CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC1=CC=C(OC2=CC=CN=C2C)N=C1

> <DTXSID>
DTXSID5047322

$$$$

     RDKit          2D

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M  END
> <smiles>
OCC(CO)N1C=NC(=C1C1=CC=NC(OC2=CC=CC=C2)=N1)C1=CC=C(F)C=C1

> <DTXSID>
DTXSID5047324

$$$$

     RDKit          2D

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> <smiles>
CCN1N=C(CC2=CC=CC=C2)C=C1C1CCN(C[C@H]2C[C@@H](C[C@@H]2C2=CC=CC(F)=C2)N(C)[C@H](C(C)C)C(O)=O)CC1

> <DTXSID>
DTXSID0047327

$$$$

     RDKit          2D

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> <smiles>
O.[K+].NC(=O)C1=NC(=N[N-]1)C1=CC=CC(=C1)C1=CC(F)=CC=C1OCC(F)(F)C(F)(F)F

> <DTXSID>
DTXSID5047328

$$$$

     RDKit          2D

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> <smiles>
CC(C)(O)C1=NC2=NC=C(N2N=C1)C1=CC(=C(F)C=C1)C1=C(C=CC=C1F)C#N

> <DTXSID>
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     RDKit          2D

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> <smiles>
CC1=NC=C(C=N1)[C@@H](CCCCCCC1=NC2=C(CCCN2)C=C1)CC(O)=O

> <DTXSID>
DTXSID4047333

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     RDKit          2D

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> <smiles>
F[C@@H](CO[C@H]1CC[C@@H](CC1)NC1=C2C=NN=C2N=CN1)C1=CC=CC=C1F

> <DTXSID>
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$$$$

     RDKit          2D

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> <smiles>
OC(=O)CCC([O-])=O.CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCC2=C(C1)C=C(C=N2)C(F)(F)F

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DTXSID4047335

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CCOC1=CC(=CC=C1)N1C=C(N=C1C1=CC=C(C)C=C1)C(=O)N1CCN(CC1)C1=CC2=CC=CC=C2C(=C1)C([O-])=O

> <DTXSID>
DTXSID4047337

$$$$

     RDKit          2D

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> <smiles>
OC12N=C(SC1CC1=CC(Cl)=CC=C21)C1=CC=CC=C1

> <DTXSID>
DTXSID9047338

$$$$

     RDKit          2D

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> <smiles>
Cl.CN(C)C(=O)NC1(CCN(CC[C@]2(CN(CCO2)C(=O)C2=CC=CC=C2)C2=CC(F)=C(F)C=C2)CC1)C1=CC=CC=C1

> <DTXSID>
DTXSID4047339

$$$$

     RDKit          2D

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> <smiles>
CN(C)C(=O)NC1(CCN(CCC[C@@]2(CCCN(C2)C(=O)C2=CC=CC=C2)C2=CC(Cl)=C(Cl)C=C2)CC1)C1=CC=CC=C1

> <DTXSID>
DTXSID8047341

$$$$

     RDKit          2D

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> <smiles>
Cl.COC1=CC=CC(=C1)C1=C(Cl)C=C(\C=C/CN2CCCCCC2)C=C1

> <DTXSID>
DTXSID3047342

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DTXSID3047344

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FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC1CC2CCC(C1)N2C1=NC=CC=N1

> <DTXSID>
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FC(F)(F)C1=CC=CC(C(=O)N[C@H]([C@@H]2CCCCN2)C2=CC=CC=C2)=C1Cl

> <DTXSID>
DTXSID3047348

$$$$

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> <smiles>
Cl.COC1=CC2=CC=C(C=C2C=C1)S(=O)(=O)N[C@H](CC(=O)N[C@H](CC1=CC=C(CN2[C@@H](C)CCC[C@H]2C)C=C1)C(=O)N(C)C(C)C)C1=CC2=C(OCO2)C=C1

> <DTXSID>
DTXSID2047351

$$$$

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> <smiles>
NC(=O)CN1C(=O)C=C(CCN2CCN(CC2)C2=NC=CC3=C2C=CS3)C2=C1C=C(F)C=C2

> <DTXSID>
DTXSID2047355

$$$$

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> <smiles>
CC(C)[C@H](SC(C)=O)C(=O)N[C@H]1CC2=C(C=CC=C2)[C@H]2CCC[C@H](N2C1=O)C(O)=O

> <DTXSID>
DTXSID7047356

$$$$

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> <smiles>
CCC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Br)C=C1

> <DTXSID>
DTXSID2047357

$$$$

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DTXSID7047358

$$$$

     RDKit          2D

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BrC1=CC=C(OC(=O)N2CCN3CCC2CC3)C=C1

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DTXSID2047359

$$$$

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> <DTXSID>
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$$$$

     RDKit          2D

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CCOC(=O)[C@@]1(OC2=CC=CC=C2[C@@H]1N)C1=CC=CC=C1

> <DTXSID>
DTXSID1047362

$$$$

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COC1=C(OC)C(=CC=C1)[C@H](O)C1CCN(CCC2=CC=C(F)C=C2)CC1

> <DTXSID>
DTXSID6047363

$$$$

     RDKit          2D

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FC1=CC=C2N(CC3=CC(F)=CC=C3)C(=CC2=C1)C(=O)NC1=CC=C2NC=CC2=C1

> <DTXSID>
DTXSID1047366

$$$$

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> <smiles>
CCN(CC)C(=O)C1=CC(=C(C=C1N(CC)CCN(C)C)N1CCC(CC1)C1=CC=CC=C1)S(=O)(=O)CC1=CC=CC=C1

> <DTXSID>
DTXSID6047367

$$$$

     RDKit          2D

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> <smiles>
COC1=CC2=C(C(=O)N(COC3=CC(=O)N4C=CC=C(OCCN5CCCCC5)C4=N3)S2(=O)=O)C(=C1)C(C)C

> <DTXSID>
DTXSID1047368

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C(F)(F)F.COC1=CC(C2=C(CCC3CCCCC3)SC(NC(=O)C3=CC4=CC(C)=CC(C)=C4N3CC(O)=O)=N2)=C(OC)C=C1Cl

> <DTXSID>
DTXSID6047369

$$$$

     RDKit          2D

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> <smiles>
NCC1=CC=CC(=C1)C1CCN(CC1)C(=O)C1=CC=C(O1)C#CC1=CC=CC=C1F

> <DTXSID>
DTXSID0047371

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CC[C@H](NC(=O)C1=C([N-]S(=O)(=O)C2=CC=CC3=CC=CN=C23)C=CC(F)=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID5047372

$$$$

     RDKit          2D

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M  END
> <smiles>
COC1=CC=C(C=C1)C(=O)NC1=C(C#N)C(NCC2=CC=CC=C2)=C2C=CC=CC2=N1

> <DTXSID>
DTXSID5047374

$$$$

     RDKit          2D

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M  END
> <smiles>
OC(=O)C1=CC=CC=C1N1C=C(C(O)=O)C(=O)C2=C1C=C(Cl)C(NC1=C(F)C=C(F)C=C1Cl)=C2

> <DTXSID>
DTXSID0047375

$$$$

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> <smiles>
OC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C=C(F)C=C1

> <DTXSID>
DTXSID5047376

$$$$

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> <smiles>
Cl.CCN(CC1=CC=CN=C1)C(=O)C1=CC=CC(Cl)=C1[C@]1(C)C(=O)N(CC2=C(OC)C=C(OC)C=C2)C2=CC=C(Cl)C=C12

> <DTXSID>
DTXSID0047379

$$$$

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> <smiles>
Cl.CCCOC1=C(Br)C(C)=C(S1)C(=O)N1CCC(CC1)C1=CC(CN)=CC=C1F

> <DTXSID>
DTXSID4047381

$$$$

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> <smiles>
[Na+].[O-]C(=O)C1=CC=C2N(CC3=NOC(=C3)C3=CC=C(Cl)S3)C(=NC2=C1)C(=O)NC1CCN(CC1)C1CC1

> <DTXSID>
DTXSID4047383

$$$$

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> <smiles>
CC(O)=O.COCCOC1=NC=C2N(CC(=O)NC3=NC=C(Cl)C=C3)C(=CC2=C1)C(=O)NC1CCN(CC1)C(C)C

> <DTXSID>
DTXSID4047385

$$$$

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CC(C)C12CCC(C)(CC1)O2

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CCCSSSCCC

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$$$$

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$$$$

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DTXSID9047411

$$$$

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DTXSID4047412

$$$$

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$$$$

     RDKit          2D

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DTXSID4047414

$$$$

     RDKit          2D

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DTXSID4047416

$$$$

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$$$$

     RDKit          2D

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DTXSID8047424

$$$$

     RDKit          2D

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DTXSID8047426

$$$$

     RDKit          2D

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[K+].[O-][Cl](=O)=O

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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CC(C)OCCO

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DTXSID4047466

$$$$

     RDKit          2D

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DTXSID4047468

$$$$

     RDKit          2D

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CN(C)CCCN(C)C

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DTXSID9047469

$$$$

     RDKit          2D

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DTXSID3047471

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
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S(SC1=CC=CS1)C1=CC=CS1

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DTXSID8047476

$$$$

     RDKit          2D

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> <smiles>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

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DTXSID3047477

$$$$

     RDKit          2D

 18 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[K+].[K+].[K+].[K+].[K+].[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O

> <DTXSID>
DTXSID2047482

$$$$

     RDKit          2D

 15  6  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
O.O.O.O.O.O.[Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID2047484

$$$$

     RDKit          2D

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> <smiles>
[Zn++].[O-][Cr]([O-])(=O)=O

> <DTXSID>
DTXSID7047485

$$$$

     RDKit          2D

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CC(C)C(=O)OC(C)(CCC=C(C)C)C=C

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DTXSID6047490

$$$$

     RDKit          2D

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> <smiles>
CSC1=NC=CN=C1

> <DTXSID>
DTXSID1047491

$$$$

     RDKit          2D

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> <smiles>
Cl.COC1=CC=C(OC)C(=C1)C(O)CNC(=O)CN

> <DTXSID>
DTXSID1047493

$$$$

     RDKit          2D

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CCCCCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCCCC

> <DTXSID>
DTXSID1047497

$$$$

     RDKit          2D

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CC(=O)O[Pb](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID6047498

$$$$

     RDKit          2D

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OC(=O)\C=C/C(O)=O.CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1

> <DTXSID>
DTXSID3047504

$$$$

     RDKit          2D

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CC1=CC=C(OC(=O)C2=C(O)C=CC=C2)C=C1

> <DTXSID>
DTXSID3047508

$$$$

     RDKit          2D

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C=CCOC(=O)C=CC1=CC=CC=C1

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$$$$

     RDKit          2D

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CCCC(=O)OCC1=CC=CC=C1

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DTXSID7047510

$$$$

     RDKit          2D

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> <smiles>
C1O[C@@H]1[C@@H]1CO1

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DTXSID9020455

$$$$

     RDKit          2D

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> <smiles>
Cl.C1CN2C[C@@H](N=C2S1)C1=CC=CC=C1

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DTXSID7047518

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     RDKit          2D

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> <smiles>
CCCCCCOC(=O)C(C)C

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DTXSID2047519

$$$$

     RDKit          2D

 30 24  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O1

> <DTXSID>
DTXSID1047522

$$$$

     RDKit          2D

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> <smiles>
OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

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DTXSID1047524

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12

> <DTXSID>
DTXSID6047525

$$$$

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DTXSID5047530

$$$$

     RDKit          2D

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CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C(=C1)C(=O)OCCCCCCCC

> <DTXSID>
DTXSID0047533

$$$$

     RDKit          2D

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CO\C=C(\C(=O)OC)C1=C(COC2=NC(=CC=C2)C(F)(F)F)C=CC=C1

> <DTXSID>
DTXSID9047542

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <DTXSID>
DTXSID9047544

$$$$

     RDKit          2D

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DTXSID9047546

$$$$

     RDKit          2D

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CCCCCCOC(=O)CCCCC

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DTXSID3047552

$$$$

     RDKit          2D

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FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C=C

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$$$$

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID9047590

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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> <smiles>
[K+].OS([O-])(=O)=O

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$$$$

     RDKit          2D

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> <smiles>
CC(C)CC(O)CC1=CC=CC=C1

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$$$$

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> <smiles>
[NH4+].O.O.O.O.O.O.O.O.O.O.O.O.[Al+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

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DTXSID3047718

$$$$

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CC1(C)SC(C)(C)SC(C)(C)S1

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DTXSID2047723

$$$$

     RDKit          2D

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CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl

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DTXSID2047725

$$$$

     RDKit          2D

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> <smiles>
CCOC1=C(O)C=C(C=CC)C=C1

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DTXSID2047727

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)C(C)C

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DTXSID7047728

$$$$

     RDKit          2D

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> <smiles>
CC(C)Cl

> <DTXSID>
DTXSID6047739

$$$$

     RDKit          2D

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> <smiles>
S1C2=C(C=CC=C2)C2=C1C=CC=C2

> <DTXSID>
DTXSID0047741

$$$$

     RDKit          2D

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C[Hg]C

> <DTXSID>
DTXSID5047742

$$$$

     RDKit          2D

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[Lu]

> <DTXSID>
DTXSID5047746

$$$$

     RDKit          2D

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M  END
> <smiles>
CP(O)(O)=O

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DTXSID5047748

$$$$

     RDKit          2D

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> <smiles>
CC1CCCCC1

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DTXSID0047749

$$$$

     RDKit          2D

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O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3

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DTXSID9047754

$$$$

     RDKit          2D

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M  END
> <smiles>
[Fe+3].[Fe+3].[Fe+3].[Fe+3].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N.N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N

> <DTXSID>
DTXSID9047756

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl[Sm](Cl)Cl

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DTXSID4047757

$$$$

     RDKit          2D

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[O-][N+](=O)[Sm]([N+]([O-])=O)[N+]([O-])=O

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DTXSID9047758

$$$$

     RDKit          2D

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> <smiles>
C1CCSC1

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DTXSID3047760

$$$$

     RDKit          2D

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[S-]C#N

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DTXSID8047763

$$$$

     RDKit          2D

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M  END
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[Ti]

> <DTXSID>
DTXSID3047764

$$$$

     RDKit          2D

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ClCC(Cl)=CCl

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DTXSID3047766

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=CC(C)=C1C

> <DTXSID>
DTXSID8047769

$$$$

     RDKit          2D

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M  END
> <smiles>
CN(C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID7047770

$$$$

     RDKit          2D

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> <smiles>
Cl.CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID7047772

$$$$

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> <smiles>
OS(O)(=O)=O.NC(=N)N1CCC2=C(C1)C=CC=C2.NC(=N)N1CCC2=C(C1)C=CC=C2

> <DTXSID>
DTXSID2047775

$$$$

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> <smiles>
Cl.CC(C)NC(=N)NC(=N)NC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID7047776

$$$$

     RDKit          2D

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Cl.CN(C)CCC=C1C2=C(CSC3=C1C=CC=C3)C=CC=C2

> <DTXSID>
DTXSID7047778

$$$$

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> <smiles>
OC(=O)\C=C/C(O)=O.CN(C)CCCN1C2=C(SC3=C1C=C(C=C3)C(C)=O)C=CC=C2

> <DTXSID>
DTXSID6047783

$$$$

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> <smiles>
Cl.CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1

> <DTXSID>
DTXSID1047784

$$$$

     RDKit          2D

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> <smiles>
OC(=O)\C=C\C(O)=O.CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID6047785

$$$$

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> <smiles>
Cl.CCOC(=O)NC1=CC2=C(SC3=C(C=CC=C3)N2C(=O)CCN2CCOCC2)C=C1

> <DTXSID>
DTXSID1047786

$$$$

     RDKit          2D

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> <smiles>
Cl.OC(=O)C1=CN(C2CC2)C2=CC(N3CCNCC3)=C(F)C=C2C1=O

> <DTXSID>
DTXSID1047788

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC1=C(CC2=CC=CC=C2)C=CC=C1

> <DTXSID>
DTXSID5047790

$$$$

     RDKit          2D

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> <smiles>
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> <DTXSID>
DTXSID0047797

$$$$

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> <smiles>
Cl.CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

> <DTXSID>
DTXSID7047803

$$$$

     RDKit          2D

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> <smiles>
Cl.CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1

> <DTXSID>
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$$$$

     RDKit          2D

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Cl.CC(N)C12CC3CC(CC(C3)C1)C2

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DTXSID1047813

$$$$

     RDKit          2D

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Cl.CC(C)(N)CC1=CC=C(Cl)C=C1

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DTXSID1047815

$$$$

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OC(=O)\C=C/C(O)=O.CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1

> <DTXSID>
DTXSID6047818

$$$$

     RDKit          2D

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Cl.O[C@H]([C@H]1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F

> <DTXSID>
DTXSID1047819

$$$$

     RDKit          2D

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$$$$

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DTXSID0047822

$$$$

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$$$$

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$$$$

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$$$$

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> <smiles>
CC1=CC=C(C=C1)S(O)(=O)=O.NC1CCN(C1)C1=NC2=C(C=C1F)C(=O)C(=CN2C1=CC=C(F)C=C1F)C(O)=O

> <DTXSID>
DTXSID8047842

$$$$

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> <smiles>
Cl.CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <DTXSID>
DTXSID3047843

$$$$

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> <smiles>
Cl.CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1

> <DTXSID>
DTXSID8047844

$$$$

     RDKit          2D

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Cl.O[C@H]1C=C[C@H]2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3CC=C)=C(O)C=C4

> <DTXSID>
DTXSID3047847

$$$$

     RDKit          2D

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> <smiles>
Cl.OC(C(=O)OCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID2047850

$$$$

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> <smiles>
OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1

> <DTXSID>
DTXSID7047851

$$$$

     RDKit          2D

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> <smiles>
OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1

> <DTXSID>
DTXSID2047852

$$$$

     RDKit          2D

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> <smiles>
OS(O)(=O)=O.CC[C@]1(O)C[C@@H]2C[N@](C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3[C@]4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)C2=C1

> <DTXSID>
DTXSID7047853

$$$$

     RDKit          2D

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> <smiles>
Cl.OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1

> <DTXSID>
DTXSID2047856

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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> <DTXSID>
DTXSID5035957

$$$$

     RDKit          2D

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> <smiles>
CC12CCC3C(C)(C)CCCC3(C)C1CCO2

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DTXSID2048119

$$$$

     RDKit          2D

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NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)C(O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

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$$$$

     RDKit          2D

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OCC(O)COC(=O)C1=C(NC2=C3C=CC(Cl)=CC3=NC=C2)C=CC=C1

> <DTXSID>
DTXSID1048546

$$$$

     RDKit          2D

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C[C@@H](CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID0048555

$$$$

     RDKit          2D

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COC(=O)C=CC1=CC=CC=C1

> <DTXSID>
DTXSID6042151

$$$$

     RDKit          2D

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CCCCC(CC)COC(=O)\C=C\C1=CC=C(OC)C=C1

> <DTXSID>
DTXSID9047205

$$$$

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$$$$

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CC1=CC=C(S)C=C1

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DTXSID5048188

$$$$

     RDKit          2D

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$$$$

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COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC3=CC[C@@H]12)C(C)C

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$$$$

     RDKit          2D

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> <smiles>
CC(C)C(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID6048202

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C1=CC2=C(OC(=N2)C2=CC=C(S2)C2=NC3=C(O2)C=CC(=C3)C(C)(C)C)C=C1

> <DTXSID>
DTXSID1048205

$$$$

     RDKit          2D

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> <smiles>
CC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1

> <DTXSID>
DTXSID0048559

$$$$

     RDKit          2D

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> <smiles>
CC[C@]1(CC[C@@H](O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C

> <DTXSID>
DTXSID4048561

$$$$

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> <smiles>
CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)C4=C(C(O)=CC=C4Cl)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O

> <DTXSID>
DTXSID4048567

$$$$

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CC(N\C(NC1=CC=NC=C1)=N/C#N)C(C)(C)C

> <DTXSID>
DTXSID7048249

$$$$

     RDKit          2D

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CC(CC1=CC=CC=C1)(NC(=O)CN)C1=CC=CC=C1

> <DTXSID>
DTXSID6048250

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID0048268

$$$$

     RDKit          2D

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[Na+].CN(C)C=NC1=C(I)C(CCC([O-])=O)=C(I)C=C1I

> <DTXSID>
DTXSID9048271

$$$$

     RDKit          2D

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CN(C)CCC=C1C2=C(C=CC=C2)C(C)(C)C2=C1C=CC=C2

> <DTXSID>
DTXSID4048274

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=C(C=CC=C1)C(C1=CC(I)=C(O)C(I)=C1)=C1C=C(I)C(=O)C(I)=C1

> <DTXSID>
DTXSID7048291

$$$$

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> <smiles>
CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C12

> <DTXSID>
DTXSID3048310

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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DTXSID8048361

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     RDKit          2D

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CC1=C(O)C(CO)=C(CSSCC2=C(CO)C(O)=C(C)N=C2)C=N1

> <DTXSID>
DTXSID3048362

$$$$

     RDKit          2D

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NC(=O)C1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)N1CCCCC1

> <DTXSID>
DTXSID8048369

$$$$

     RDKit          2D

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O=C(NC1CCN(CCC2=CNC3=C2C=CC=C3)CC1)C1=CC=CC=C1

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DTXSID7048370

$$$$

     RDKit          2D

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NC1=NCC2N1C1=CC=CC=C1CC1=CC=CC=C21

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DTXSID2048371

$$$$

     RDKit          2D

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CCOC(=O)COC1=C(Cl)C2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2

> <DTXSID>
DTXSID2048373

$$$$

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CN1CCC(CC1)=C1C2=CC=CC=C2SC2=CC=CC=C12

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CC[N+]1(C)CCCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

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$$$$

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> <smiles>
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[Ba++].[O-][N+]([O-])=O.[O-][N+]([O-])=O

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     RDKit          2D

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[Li+].[Li+].[O-]S([O-])(=O)=O

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> <smiles>
C[C@H](CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <DTXSID>
DTXSID3048576

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     RDKit          2D

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> <smiles>
CCC(C)(C)OC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

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DTXSID8048577

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> <smiles>
[Na+].CC#CCC(C)[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2OC3=C(CCCC([O-])=O)C=CC=C3[C@H]12

> <DTXSID>
DTXSID2048585

$$$$

     RDKit          2D

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DTXSID2048589

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DTXSID1048590

$$$$

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> <smiles>
[Na+].[O-]C(=O)C1=C(CSC2=NN=CS2)CS[C@@H]2[C@H](NC(=O)CN3C=NN=N3)C(=O)N12

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> <smiles>
Cl.CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N(CC(O)=O)C1CC2=CC=CC=C2C1

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> <smiles>
CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C

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DTXSID1048598

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CC(OC(C)=O)OC(=O)C(C)C1=CC=C(C(F)=C1)C1=CC=CC=C1

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$$$$

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$$$$

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     RDKit          2D

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> <smiles>
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M  END
> <smiles>
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> <DTXSID>
DTXSID7048611

$$$$

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> <smiles>
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> <DTXSID>
DTXSID7048613

$$$$

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> <smiles>
NCCC(=O)N1[Zn]OC(=O)[C@@H]1CC1=CN=CN1

> <DTXSID>
DTXSID7048615

$$$$

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M  END
> <smiles>
C[Co++].CC(CNC(=O)CCC1(C)C(CC(N)=O)C2[N-]\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=NC2(C)C(C)(CC(N)=O)C4CCC(N)=O)\C(C)(CC(N)=O)C3CCC(N)=O)/C(C)(C)C1CCC(N)=O)OP([O-])(=O)OC1C(CO)OC(C1O)N1C=NC2=C1C=C(C)C(C)=C2

> <DTXSID>
DTXSID5048631

$$$$

     RDKit          2D

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> <smiles>
Cl.COC1=CC=CC(=C1)C(=O)CCN[C@@H](C)[C@H](O)C1=CC=CC=C1

> <DTXSID>
DTXSID0048632

$$$$

     RDKit          2D

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> <smiles>
Cl.COC1=C(OC)C=C(CCNCC(O)COC2=CC(C)=CC=C2)C=C1

> <DTXSID>
DTXSID5048633

$$$$

     RDKit          2D

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> <smiles>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(=O)OC\C=C(/C)CCC=C(C)C

> <DTXSID>
DTXSID0048636

$$$$

     RDKit          2D

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M  END
> <smiles>
CCN(CC)CC1=NC=CN1C1=CC=C(C=C1C(=O)C1=CC=CC=C1Cl)[N+]([O-])=O

> <DTXSID>
DTXSID5048637

$$$$

     RDKit          2D

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 31 32  1  0
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 38 39  2  0
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 32 13  1  0
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> <smiles>
CC1=CC=C(C=C1)S(O)(=O)=O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C

> <DTXSID>
DTXSID9048641

$$$$

     RDKit          2D

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> <smiles>
[Ag+].NC1=CC=C(C=C1)S(=O)(=O)\N=C1\[N-]C=CC=N1

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$$$$

     RDKit          2D

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> <smiles>
COC(=O)C1=C(C)NC(C)=C(C1C1=C(C=CC=C1)[N+]([O-])=O)C(=O)OCC(C)=O

> <DTXSID>
DTXSID9048649

$$$$

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 13  6  1  0
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M  CHG  2  20   1  21  -1
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> <smiles>
Cl.COC(=O)C1=C(C)NC(C)=C([C@H]1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)O[C@H]1CCN(CC2=CC=CC=C2)C1

> <DTXSID>
DTXSID8048654

$$$$

     RDKit          2D

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> <smiles>
[Br-].[H][C@]12CC[C@]([H])(C[C@@H](C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1)[N+]2(C)CCF

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DTXSID3048655

$$$$

     RDKit          2D

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  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8  3  1  0
 20 15  1  0
M  CHG  2   1   1  11  -1
M  END
> <smiles>
[Na+].NC1=C(C=CC=C1CC([O-])=O)C(=O)C1=CC=CC=C1

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DTXSID8048658

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     RDKit          2D

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  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 18 24  1  0
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 14 26  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 13  8  1  0
 25 15  1  0
 31 26  1  0
M  CHG  4   1   1   2   1   3  -1  21  -1
M  END
> <smiles>
[Na+].[Na+].[O-]S(=O)(=O)OC1=CC=C(C=C1)C(C1=CC=C(OS([O-])(=O)=O)C=C1)C1=CC=CC=N1

> <DTXSID>
DTXSID7048663

$$$$

     RDKit          2D

 48 47  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0
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 18 19  1  0
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 17 22  1  0
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 27 29  1  0
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 31 32  1  0
 32 33  2  0
 32 34  2  0
 32 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 40 45  1  0
 45 46  1  0
 45 47  2  0
 45 48  2  0
 44 35  1  0
 44 39  1  0
M  CHG  4  12   1  27   1  31  -1  46  -1
M  END
> <smiles>
CC(OC(C)=O)C(=O)OCC[N+](C)(C)C.CC(OC(C)=O)C(=O)OCC[N+](C)(C)C.[O-]S(=O)(=O)C1=CC=CC2=C(C=CC=C12)S([O-])(=O)=O

> <DTXSID>
DTXSID7048665

$$$$

     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
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  6 10  1  6
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 13 12  1  1
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 17 18  1  6
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 22 23  1  1
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 22 28  1  0
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 30 31  1  6
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 30 17  1  0
M  END
> <smiles>
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O

> <DTXSID>
DTXSID1048677

$$$$

     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Br-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1

> <DTXSID>
DTXSID4048698

$$$$

     RDKit          2D

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> <smiles>
Cl.CC(C)N(CCCl)C(C)C

> <DTXSID>
DTXSID6048701

$$$$

     RDKit          2D

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> <smiles>
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OC3=CC4=C(CCC4)C=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O

> <DTXSID>
DTXSID6048705

$$$$

     RDKit          2D

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> <smiles>
CN1CCN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2

> <DTXSID>
DTXSID1048708

$$$$

     RDKit          2D

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> <smiles>
Cl.CCN(CCO)CCN1C(CC2=CC=CC=C2)=NC2=C1C(=O)N(C)C(=O)N2C

> <DTXSID>
DTXSID4048721

$$$$

     RDKit          2D

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> <smiles>
OC1C(COC(=O)C2=CN=CC=C2)(COC(=O)C2=CN=CC=C2)CCCC1(COC(=O)C1=CC=CN=C1)COC(=O)C1=CC=CN=C1

> <DTXSID>
DTXSID9048722

$$$$

     RDKit          2D

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OP(O)(O)=O.CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=C3C=C(C)C=C1

> <DTXSID>
DTXSID4048723

$$$$

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CCOC(=O)NNC1=CC=C(N=N1)N(CC)CC(C)O

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DTXSID4048725

$$$$

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CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C

> <DTXSID>
DTXSID3048730

$$$$

     RDKit          2D

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OC(=O)C(=O)NC1=CC=CC(=C1)C1=NN=NN1

> <DTXSID>
DTXSID3048732

$$$$

     RDKit          2D

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OC(=O)CSCC(=O)NC1CCSC1=O

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DTXSID8048735

$$$$

     RDKit          2D

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CCOC(=O)COC1=CC2=C(C=C1)C(=O)C=C(O2)C1=CC=CC=C1

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DTXSID3048736

$$$$

     RDKit          2D

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> <smiles>
OS(O)(=O)=O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O

> <DTXSID>
DTXSID8048739

$$$$

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CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(\C=C/C3=C(C)N=CS3)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C1=CSC(N)=N1

> <DTXSID>
DTXSID2048743

$$$$

     RDKit          2D

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> <smiles>
ClCCN(CCCl)CCCl

> <DTXSID>
DTXSID7048744

$$$$

     RDKit          2D

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> <smiles>
Cl.CCOC(=O)COC1=CC2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2

> <DTXSID>
DTXSID2048749

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(C=C1)S(O)(=O)=O.CS(=O)(=O)OCCCNCCCOS(C)(=O)=O

> <DTXSID>
DTXSID1048750

$$$$

     RDKit          2D

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> <smiles>
Cl.COC1=CC(C[C@@H]2NCCC3=C2C=C(O)C(O)=C3)=CC(OC)=C1OC

> <DTXSID>
DTXSID1048756

$$$$

     RDKit          2D

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DTXSID6048757

$$$$

     RDKit          2D

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DTXSID1048758

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> <DTXSID>
DTXSID6048759

$$$$

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> <DTXSID>
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$$$$

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OC(=O)C1=C(I)C(NC(=O)COCCOCCOCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I

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[Na+].CCC1=CC(=C2C=C(C=CC=C12)C(C)C)S([O-])(=O)=O

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CCC(C(=O)NC(=O)NC(C)=O)C1=CC=CC=C1

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DTXSID8048789

$$$$

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CCCCCOC1=CC=C(C=C1OCC)C1SC(=O)NC1=O

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DTXSID7048796

$$$$

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[Br-].CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1

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DTXSID2048797

$$$$

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CCN1C(NC2=CC=C(OCCN3CCCCC3)C=C2)C2=C(C=CC=C2)C1=O

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DTXSID4048800

$$$$

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> <smiles>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(C)C1=CC=CC=C1

> <DTXSID>
DTXSID9048809

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C1=C(C)NC(COC(N)=O)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC(C)C

> <DTXSID>
DTXSID8048812

$$$$

     RDKit          2D

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> <smiles>
COC1=C(OC)C=C(CNCC(O)COC2=CC=C3NC(=O)C=CC3=C2)C=C1

> <DTXSID>
DTXSID3048813

$$$$

     RDKit          2D

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> <smiles>
CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O

> <DTXSID>
DTXSID8048814

$$$$

     RDKit          2D

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> <smiles>
CCCCCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(N)(=O)=O)C(F)(F)F

> <DTXSID>
DTXSID3048815

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCC1

> <DTXSID>
DTXSID2048822

$$$$

     RDKit          2D

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DTXSID7048825

$$$$

     RDKit          2D

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CC1=NC(=CN1C1=CC=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

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DTXSID2048826

$$$$

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OC(=O)CC1=CC=CC=C1OC1=CC=C(Cl)C=C1Cl

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DTXSID6048830

$$$$

     RDKit          2D

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CN1CCC(CC1)N(CC1=CC=CS1)C1=CC=CC=C1

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DTXSID1048835

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID1048839

$$$$

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CN(CC1(C)CCCO1)S(=O)(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O

> <DTXSID>
DTXSID0048844

$$$$

     RDKit          2D

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CC(=O)O[C@H]1[C@@H]2OC(=O)[C@H](OC(C)=O)[C@@H]2OC1=O

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DTXSID0048848

$$$$

     RDKit          2D

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CCN(CC)CCNC(=O)C1=CC=C(Cl)C=C1OCC=C

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DTXSID9048853

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CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O

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DTXSID4048854

$$$$

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$$$$

     RDKit          2D

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O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN1CCCN=C1\C=C\C1=CC=CS1

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CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1

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DTXSID8048860

$$$$

     RDKit          2D

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Cl.CNC(C)CC1=CC=CC=C1

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$$$$

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Cl.CC(CC1=CC=CC=C1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <DTXSID>
DTXSID3048869

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID7048871

$$$$

     RDKit          2D

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     RDKit          2D

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Cl.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)C(C)(O)C(C)(C)C

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$$$$

     RDKit          2D

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     RDKit          2D

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M  END
> <smiles>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID1048918

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].OCCCC([O-])=O

> <DTXSID>
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$$$$

     RDKit          2D

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M  CHG  4   1   1   2   1  33  -1  34  -1
M  END
> <smiles>
[Na+].[Na+].C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OC(=O)N(CCCl)CCCl)=C4)[C@@H]1CC[C@@H]2OP([O-])([O-])=O

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DTXSID2048953

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@H](N3C2=O)C([O-])=O)C2=CC=CC=C2)C(=O)C1=O

> <DTXSID>
DTXSID6048965

$$$$

     RDKit          2D

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C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

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[Cl-].CC(=O)OCC[N+](C)(C)C

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[Na+].CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)C(=NO1)C1=CC=CC=C1

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> <smiles>
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M  END
> <smiles>
CSCC[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <DTXSID>
DTXSID3048992

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CO[C@]1(NC(=O)CC2=CC=CS2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C([O-])=O

> <DTXSID>
DTXSID8048995

$$$$

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> <smiles>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC1=C3C=C(O)C=C1

> <DTXSID>
DTXSID8048997

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=CC=C2C(Cl)=CC(Cl)=C(O)C2=N1

> <DTXSID>
DTXSID3048998

$$$$

     RDKit          2D

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M  END
> <smiles>
O.[Na+].CC1=C(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)C(=NO1)C1=C(Cl)C=CC=C1Cl

> <DTXSID>
DTXSID2049002

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C

> <DTXSID>
DTXSID2049004

$$$$

     RDKit          2D

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> <smiles>
CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1

> <DTXSID>
DTXSID7049009

$$$$

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> <smiles>
OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CN1CCN(CCCN2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1

> <DTXSID>
DTXSID1049015

$$$$

     RDKit          2D

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> <smiles>
Cl.CCN(CC)CCNC(=O)C1=CC=C(NS(C)(=O)=O)C=C1

> <DTXSID>
DTXSID6049016

$$$$

     RDKit          2D

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> <smiles>
OC1(CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C(=C1)C(F)(F)F

> <DTXSID>
DTXSID5049021

$$$$

     RDKit          2D

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> <smiles>
[Br-].CCC(C)C(C(=O)OCC[N+](C)(CC)CC)C1=CC=CC=C1

> <DTXSID>
DTXSID5049027

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=C(S)C=CC=C1

> <DTXSID>
DTXSID4049032

$$$$

     RDKit          2D

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DTXSID8049044

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CNC(=O)C1=C(SC2=CC=C3C(NN=C3\C=C\C3=NC=CC=C3)=C2)C=CC=C1

> <DTXSID>
DTXSID3049049

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> <smiles>
Cl.COC(=O)C1=C(C)NC(C)=C([C@@H]1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)O[C@@H]1CCCN(CC2=CC=CC=C2)C1

> <DTXSID>
DTXSID2049050

$$$$

     RDKit          2D

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> <DTXSID>
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$$$$

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> <DTXSID>
DTXSID7049059

$$$$

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CC#CCC(C)[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2OC3=C(CCCC(O)=O)C=CC=C3[C@H]12

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CC(C)CC(=O)C(C)=O

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$$$$

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$$$$

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DTXSID9049324

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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     RDKit          2D

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$$$$

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C1CS1

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$$$$

     RDKit          2D

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$$$$

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DTXSID3049419

$$$$

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Cl.CCN(CC)CCNC(=O)C1=CC=C(N)C=C1

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$$$$

     RDKit          2D

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C1CN=C2CCCCCN2C1

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$$$$

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M  END
> <smiles>
N#CC(C#N)=C(C#N)C#N

> <DTXSID>
DTXSID7049425

$$$$

     RDKit          2D

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M  END
> <smiles>
O=C1CCN(N1)C1=CC=CC=C1

> <DTXSID>
DTXSID1049433

$$$$

     RDKit          2D

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  2  3  1  0
  3  4  1  0
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M  END
> <smiles>
COC(C)CO

> <DTXSID>
DTXSID5049441

$$$$

     RDKit          2D

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M  END
> <smiles>
[228Ra]

> <DTXSID>
DTXSID6050415

$$$$

     RDKit          2D

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M  END
> <smiles>
[Al++]O[Al++].[O-][Si]([O-])([O-])[O-]

> <DTXSID>
DTXSID2050451

$$$$

     RDKit          2D

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M  CHG  2   1   1   4  -1
M  END
> <smiles>
[NH4+].OS([O-])=O

> <DTXSID>
DTXSID1050462

$$$$

     RDKit          2D

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M  END
> <smiles>
[NH4+].OC(=O)CC(O)(CC([O-])=O)C(O)=O

> <DTXSID>
DTXSID7050402

$$$$

     RDKit          2D

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M  END
> <smiles>
[NH4+].[F-]

> <DTXSID>
DTXSID6050463

$$$$

     RDKit          2D

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M  END
> <smiles>
O=[Sb](=O)O[Sb](=O)=O

> <DTXSID>
DTXSID6050467

$$$$

     RDKit          2D

 13  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[K+].[K+].[K+].[K+].[O-][Sb]([O-])(=O)O[Sb]([O-])([O-])=O

> <DTXSID>
DTXSID1050468

$$$$

     RDKit          2D

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M  CHG  3   1   2   2  -1   4  -1
M  END
> <smiles>
[Ba++].[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID0050471

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC1=CC=CC=C1C

> <DTXSID>
DTXSID2050403

$$$$

     RDKit          2D

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M  CHG  2   1   1   5  -1
M  END
> <smiles>
[K+].OB(O)[O-]

> <DTXSID>
DTXSID4050481

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(O)CC=O

> <DTXSID>
DTXSID2050407

$$$$

     RDKit          2D

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M  CHG  3   1  -1   2  -1   3   2
M  END
> <smiles>
[F-].[F-].[Ca++]

> <DTXSID>
DTXSID4050487

$$$$

     RDKit          2D

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M  CHG  3   3  -1   4  -1   5   2
M  END
> <smiles>
O.O.[Cl-].[Cl-].[Cu++]

> <DTXSID>
DTXSID1049564

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].[O-]C(=O)CNCCNCC([O-])=O

> <DTXSID>
DTXSID0049575

$$$$

     RDKit          2D

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M  END
> <smiles>
O.O.[Na+].[Na+].OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID5049576

$$$$

     RDKit          2D

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M  END
> <smiles>
[NH4+].[NH4+].[Cu++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID5049609

$$$$

     RDKit          2D

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M  END
> <smiles>
[F-]

> <DTXSID>
DTXSID9049617

$$$$

     RDKit          2D

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M  END
> <smiles>
F

> <DTXSID>
DTXSID1049641

$$$$

     RDKit          2D

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M  END
> <smiles>
[Mg]

> <DTXSID>
DTXSID0049658

$$$$

     RDKit          2D

  3  0  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[OH-].[OH-].[Mg++]

> <DTXSID>
DTXSID4049662

$$$$

     RDKit          2D

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M  END
> <smiles>
[Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID4049664

$$$$

     RDKit          2D

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M  END
> <smiles>
[O--].[Mg++]

> <DTXSID>
DTXSID9049665

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.CCCCCCCCCCCCCCCCCCN(C)C

> <DTXSID>
DTXSID2049680

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOC1=CC2=C(C=CC=C2)C=C1

> <DTXSID>
DTXSID2049684

$$$$

     RDKit          2D

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 12  7  1  0
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M  END
> <smiles>
C1=CC=C(C=C1)C1=CC=CC=C1C1=CC=CC=C1

> <DTXSID>
DTXSID1049697

$$$$

     RDKit          2D

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M  END
> <smiles>
OP(O)=O

> <DTXSID>
DTXSID2049715

$$$$

     RDKit          2D

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M  END
> <smiles>
[K]

> <DTXSID>
DTXSID9049748

$$$$

     RDKit          2D

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M  END
> <smiles>
[Al+3].[K+].[O-][Si]([O-])=O.[O-][Si]([O-])=O

> <DTXSID>
DTXSID4049749

$$$$

     RDKit          2D

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M  END
> <smiles>
[O--].[K+].[K+]

> <DTXSID>
DTXSID3049754

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.Cl.CC(C)(N=NC(C)(C)C(N)=N)C(N)=N

> <DTXSID>
DTXSID3049756

$$$$

     RDKit          2D

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  1  2  1  0
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M  END
> <smiles>
CC=CC=CC=CC=CC=CC=CC=C

> <DTXSID>
DTXSID8049757

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na]

> <DTXSID>
DTXSID1049774

$$$$

     RDKit          2D

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M  END
> <smiles>
[O--].[Na+].[Na+]

> <DTXSID>
DTXSID0049781

$$$$

     RDKit          2D

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M  CHG  3   3  -1   4  -1   5   2
M  END
> <smiles>
O.O.[Cl-].[Cl-].[Sn++]

> <DTXSID>
DTXSID5049788

$$$$

     RDKit          2D

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M  END
> <smiles>
[Th]

> <DTXSID>
DTXSID6049800

$$$$

     RDKit          2D

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M  END
> <smiles>
[Sn]

> <DTXSID>
DTXSID1049801

$$$$

     RDKit          2D

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M  END
> <smiles>
[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O

> <DTXSID>
DTXSID1049803

$$$$

     RDKit          2D

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M  CHG  6  13   1  14   1  15   1  16  -1  18  -1  19  -1
M  END
> <smiles>
O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O

> <DTXSID>
DTXSID0049810

$$$$

     RDKit          2D

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M  END
> <smiles>
[Y]

> <DTXSID>
DTXSID0049816

$$$$

     RDKit          2D

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M  CHG  3   1   2   2  -1   4  -1
M  END
> <smiles>
[Zn++].[O-]C([O-])=O

> <DTXSID>
DTXSID5049817

$$$$

     RDKit          2D

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M  END
> <smiles>
[Zr]

> <DTXSID>
DTXSID0049818

$$$$

     RDKit          2D

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M  END
> <smiles>
[Zr+4].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID9049821

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl[Zr](Cl)=O

> <DTXSID>
DTXSID9049823

$$$$

     RDKit          2D

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M  END
> <smiles>
[226Ra]

> <DTXSID>
DTXSID3051202

$$$$

     RDKit          2D

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M  END
> <smiles>
O=[Sc]O[Sc]=O

> <DTXSID>
DTXSID1051224

$$$$

     RDKit          2D

  6  4  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   1   1   4  -1
M  END
> <smiles>
[NH4+].OS([O-])(=O)=O

> <DTXSID>
DTXSID9051244

$$$$

     RDKit          2D

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 18 11  1  0
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M  CHG  3   1   2  20  -1  30  -1
M  END
> <smiles>
[Ca++].CC1=NN(C(=O)C1\N=N\C1=C(C=C(C)C(Cl)=C1)S([O-])(=O)=O)C1=CC=CC(=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID4051293

$$$$

     RDKit          2D

  3  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
O1O[Ba]1

> <DTXSID>
DTXSID9051294

$$$$

     RDKit          2D

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> <smiles>
[H][C@]12COC(O[C@@]1([H])[C@]([H])(OC(O2)C1=CC=C(C)C(C)=C1)[C@H](O)CO)C1=CC=C(C)C(C)=C1

> <DTXSID>
DTXSID4051297

$$$$

     RDKit          2D

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> <smiles>
CCCCCCOC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID4051299

$$$$

     RDKit          2D

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M  END
> <smiles>
[PbH2++].[PbH2++].[PbH2++].[O-]S([O-])(=O)=O.[O-][Cr]([O-])(=O)=O.[O-][Mo]([O-])(=O)=O

> <DTXSID>
DTXSID9051321

$$$$

     RDKit          2D

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> <smiles>
CC(CO)COC1CC2CCC1(C)C2(C)C

> <DTXSID>
DTXSID4051322

$$$$

     RDKit          2D

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> <smiles>
[Na+].[Na+].[Na+].[Na+].N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N

> <DTXSID>
DTXSID3051337

$$$$

     RDKit          2D

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> <smiles>
CCC(=O)OCC(C)(C)OC(C)C1CCCC(C)(C)C1

> <DTXSID>
DTXSID7051341

$$$$

     RDKit          2D

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  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
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 16 17  1  0
 16 18  1  0
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 19 12  1  0
M  END
> <smiles>
CCC(=O)OCC(=O)OC(C)C1CCCC(C)(C)C1

> <DTXSID>
DTXSID0051360

$$$$

     RDKit          2D

  3  0  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Li+].O.[OH-]

> <DTXSID>
DTXSID8051382

$$$$

     RDKit          2D

 27 18  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0
  7  8  1  0
  7  9  2  0
  7 10  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
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M  CHG  2  21  -1  27  -1
M  END
> <smiles>
[K+].[K+].[K+].[K+].[K+].OS([O-])(=O)=O.[O-]S([O-])(=O)=O.OS(=O)(=O)O[O-].OS(=O)(=O)O[O-]

> <DTXSID>
DTXSID8051415

$$$$

     RDKit          2D

 10  0  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Y+3]

> <DTXSID>
DTXSID3051416

$$$$

     RDKit          2D

 12  8  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  9 12  2  0
M  CHG  5   1   1   2   3   5  -1   8  -1  10  -1
M  END
> <smiles>
[NH4+].[Fe+3].OS([O-])(=O)=O.[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID8051417

$$$$

     RDKit          2D

 22  9  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0
 12 13  1  0
 12 14  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 20 21  1  0
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M  CHG  8   9   3  10   3  11  -1  13  -1  15  -1  17  -1  19  -1  21  -1
M  END
> <smiles>
O.O.O.O.O.O.O.O.[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O

> <DTXSID>
DTXSID2051423

$$$$

     RDKit          2D

 25 19  0  0  0  0  0  0  0  0999 V2000
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   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
M  CHG  7   3   1   4   1   5   2   6  -1  16  -1  20  -1  24  -1
M  END
> <smiles>
O.O.[Na+].[Na+].[Zn++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID2051425

$$$$

     RDKit          2D

 26 19  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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M  CHG  7   4   1   5   1   6   2   7  -1  17  -1  21  -1  25  -1
M  END
> <smiles>
O.O.O.[Na+].[Na+].[Cu++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID7051426

$$$$

     RDKit          2D

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  6  7  1  0
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  9 10  1  0
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 10 22  1  0
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 23 24  1  0
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M  CHG  7   3   1   4   1   5   2   6  -1  16  -1  20  -1  24  -1
M  END
> <smiles>
O.O.[Na+].[Na+].[Mn++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID2051427

$$$$

     RDKit          2D

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M  END
> <smiles>
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DTXSID6051435

$$$$

     RDKit          2D

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[Si]

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DTXSID0051441

$$$$

     RDKit          2D

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DTXSID5051442

$$$$

     RDKit          2D

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> <smiles>
O.O.O.[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID0051445

$$$$

     RDKit          2D

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DTXSID0051499

$$$$

     RDKit          2D

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Cl[La](Cl)Cl

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DTXSID2051502

$$$$

     RDKit          2D

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> <smiles>
[Na+].[O-][Mn](=O)(=O)=O

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DTXSID2051504

$$$$

     RDKit          2D

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O.O.[Na+].[Na+].[O-][Mo]([O-])(=O)=O

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DTXSID7051505

$$$$

     RDKit          2D

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> <smiles>
CC(=C)C(=O)OC1CCCCC1

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DTXSID7051507

$$$$

     RDKit          2D

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> <smiles>
C1CCC(CC1)NC1=CC=C(NC2=CC=CC=C2)C=C1

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DTXSID2051508

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(OC(=O)CC2=CC=CC=C2)C=C1

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DTXSID7051509

$$$$

     RDKit          2D

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C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N[Si](C)(C)N1

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DTXSID1051511

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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DTXSID5051521

$$$$

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DTXSID2051475

$$$$

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OCCOCCOC1=CC=CC=C1

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
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DTXSID8051542

$$$$

     RDKit          2D

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> <smiles>
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DTXSID8051544

$$$$

     RDKit          2D

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> <smiles>
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DTXSID3051545

$$$$

     RDKit          2D

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> <smiles>
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DTXSID8051546

$$$$

     RDKit          2D

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> <smiles>
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DTXSID8051548

$$$$

     RDKit          2D

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> <smiles>
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> <DTXSID>
DTXSID2051552

$$$$

     RDKit          2D

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> <smiles>
BrC1=CC(Br)=CC=C1

> <DTXSID>
DTXSID7051555

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=NC(C)=C1

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DTXSID2051556

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=CC(C)=N1

> <DTXSID>
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$$$$

     RDKit          2D

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> <smiles>
CN1CN(C)CN(C)C1

> <DTXSID>
DTXSID6051560

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(C)=NC(C)=C1

> <DTXSID>
DTXSID1051561

$$$$

     RDKit          2D

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$$$$

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[O--].[O--].[O--].[Y+3].[Y+3]

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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> <smiles>
[Na+].[Al+3].[O-][Si]([O-])([O-])[O-]

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DTXSID5051604

$$$$

     RDKit          2D

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COC1=CC(\C=C/C)=CC=C1OCC1=CC=CC=C1

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DTXSID0051605

$$$$

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> <smiles>
O=[Sm]O[Sm]=O

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DTXSID4051611

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
O=[Gd]O[Gd]=O

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DTXSID4051613

$$$$

     RDKit          2D

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> <smiles>
B12B3B4B1C234

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DTXSID4051615

$$$$

     RDKit          2D

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> <smiles>
ClC(=O)C1=CC=C(Cl)C=C1

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DTXSID4051619

$$$$

     RDKit          2D

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M  END
> <smiles>
CNC1=CC=C(N)C2=C1C(=O)C1=CC=CC=C1C2=O

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DTXSID8051621

$$$$

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M  END
> <smiles>
[Cl-].[Cu++].N1\C2=N/C3=N/C(=N\C4=C5C=CC=CC5=C([N-]4)\N=C4/N=C(/N=C1/C1C=CC=CC21)C1=CC=CC=C41)/C1=CC=CC=C31

> <DTXSID>
DTXSID3051622

$$$$

     RDKit          2D

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M  END
> <smiles>
O=C1CCC(=O)N1

> <DTXSID>
DTXSID8051629

$$$$

     RDKit          2D

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[Ni++].O[Ni]O.O[Ni]O.[O-]C([O-])=O

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DTXSID7051638

$$$$

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$$$$

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DTXSID9051660

$$$$

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DTXSID4051661

$$$$

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DTXSID4051663

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DTXSID4051665

$$$$

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DTXSID9051668

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCCCCCC#CC(OC)OC

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DTXSID3051670

$$$$

     RDKit          2D

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> <smiles>
B.CSC

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DTXSID3051672

$$$$

     RDKit          2D

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CCCCCCCCCCCCCCC(C)C1=CC(C)=CC(C)=C1O

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DTXSID2051685

$$$$

     RDKit          2D

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> <smiles>
CC1CC(=O)C(=O)C1C

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DTXSID2051689

$$$$

     RDKit          2D

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COC1=C(C=O)C=CC=C1

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DTXSID1051690

$$$$

     RDKit          2D

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> <smiles>
COC1=CC=CC=C1NC(=O)C(N=NC1=CC=C(Cl)C=C1[N+]([O-])=O)C(C)=O

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DTXSID6051691

$$$$

     RDKit          2D

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[Na+].[Al-]

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DTXSID1051696

$$$$

     RDKit          2D

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CCC(=O)OCC(COC(=O)CC)OC(=O)CC

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DTXSID8051702

$$$$

     RDKit          2D

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DTXSID6051728

$$$$

     RDKit          2D

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DTXSID0051732

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CC(CCOC(C)=O)CCC=C(C)C

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DTXSID5051739

$$$$

     RDKit          2D

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CCC1(C)N(CC2CO2)C(=O)N(CC2CO2)C1=O

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DTXSID9051745

$$$$

     RDKit          2D

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[Ni++].CN(C)C([S-])=S.CN(C)C([S-])=S

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DTXSID4051746

$$$$

     RDKit          2D

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CCCC[Sn](CCCC)(OC(=O)\C=C/C(=O)OC)OC(=O)\C=C/C(=O)OC

> <DTXSID>
DTXSID9051747

$$$$

     RDKit          2D

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CCCCC(CC)COC(=O)\C=C/C(=O)O[Sn](CCCC)(CCCC)OC(=O)\C=C/C(=O)OCC(CC)CCCC

> <DTXSID>
DTXSID4051748

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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CCN(CC)C(=O)C1=CC=CC=C1

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OCCCS

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$$$$

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$$$$

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$$$$

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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CCC(C)CC(CC)=NO

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$$$$

     RDKit          2D

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CC(C)COCC(C)O

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DTXSID3051888

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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C\C=C\C(=C)C1=C(C)CCCC1(C)C

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$$$$

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$$$$

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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DTXSID6052031

$$$$

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DTXSID1052032

$$$$

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$$$$

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DTXSID1052038

$$$$

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$$$$

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$$$$

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DTXSID5052044

$$$$

     RDKit          2D

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> <smiles>
OP(O)([O-])=O.CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO

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DTXSID9052050

$$$$

     RDKit          2D

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ClS(=C)(=C)C1=C2C=CC(=[N+]=[N-])C(=O)C2=CC=C1

> <DTXSID>
DTXSID9052052

$$$$

     RDKit          2D

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CCCCC1COCC(C)C1OC(C)=O

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DTXSID4052057

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID4052059

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID3052062

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID8052063

$$$$

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DTXSID8052065

$$$$

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> <DTXSID>
DTXSID3052066

$$$$

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> <smiles>
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> <DTXSID>
DTXSID8052067

$$$$

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> <smiles>
CC(C)(Cl)OC(C)(C)Cl

> <DTXSID>
DTXSID7052070

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC2=C(OC3=CC(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl

> <DTXSID>
DTXSID7052078

$$$$

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$$$$

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     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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CN(C)C1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C

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DTXSID6052116

$$$$

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$$$$

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$$$$

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DTXSID3052149

$$$$

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[Co++].[O-]C([O-])=O

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CC(CCC=C(C)C)CC#N

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$$$$

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[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CC[C@H](N(CC([O-])=O)CC([O-])=O)C([O-])=O

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[Cl-].Cl[Zn]Cl.CC1=CC(=CC=C1N1CCCC1)[N+]#N

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DTXSID1052163

$$$$

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CC(C)C1=C(C)C=CC=C1

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DTXSID1052165

$$$$

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> <smiles>
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$$$$

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O1[Si](O[Si](O[Si](O[Si]1(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

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DTXSID3052301

$$$$

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DTXSID9052343

$$$$

     RDKit          2D

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ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)C(Cl)=C1Cl

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DTXSID8052350

$$$$

     RDKit          2D

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C[Mg]Cl

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DTXSID7052365

$$$$

     RDKit          2D

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DTXSID7052369

$$$$

     RDKit          2D

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CC1CC(C)=CC(C)C1C=CC(C)=O

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DTXSID1052371

$$$$

     RDKit          2D

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DTXSID0052382

$$$$

     RDKit          2D

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CCCCC(CC)CO[Si](O)(O)O

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DTXSID0052384

$$$$

     RDKit          2D

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DTXSID9052395

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CC(C)OC(Cl)=C(Cl)C(Cl)=C(Cl)Cl

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DTXSID6052407

$$$$

     RDKit          2D

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DTXSID0052415

$$$$

     RDKit          2D

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CC1=CC(CC2=CC=CC=C2)=CC(C)=C1

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DTXSID9052428

$$$$

     RDKit          2D

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CCC1OC(=O)C(O)=C1C

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DTXSID2052441

$$$$

     RDKit          2D

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> <smiles>
CCOCCC(C)CCC=C(C)C

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DTXSID7052444

$$$$

     RDKit          2D

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DTXSID7052446

$$$$

     RDKit          2D

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DTXSID2052447

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCC(CC)COC(=O)C(CC)CCCC

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DTXSID9052478

$$$$

     RDKit          2D

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M  END
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[Nb]

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$$$$

     RDKit          2D

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M  END
> <smiles>
[Rh]

> <DTXSID>
DTXSID3052480

$$$$

     RDKit          2D

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M  END
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[W]

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DTXSID8052481

$$$$

     RDKit          2D

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M  END
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[Ar]

> <DTXSID>
DTXSID3052482

$$$$

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M  END
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[Ge]

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DTXSID8052483

$$$$

     RDKit          2D

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M  END
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[Bi]

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$$$$

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M  END
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[In]

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$$$$

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O=[Te]=O

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$$$$

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C#CC(=NOCC1OCCO1)C1=CC=CC=C1

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DTXSID8052489

$$$$

     RDKit          2D

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> <smiles>
CCCCC(C=O)=CC1=CC=CC=C1

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DTXSID7052490

$$$$

     RDKit          2D

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> <smiles>
CC(CCOCC=O)CCC=C(C)C

> <DTXSID>
DTXSID7052492

$$$$

     RDKit          2D

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CCCOC(C)OCCC1=CC=CC=C1

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DTXSID2052493

$$$$

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B.CNC

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DTXSID7052494

$$$$

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C[Mg]Br

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DTXSID7052496

$$$$

     RDKit          2D

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FC(Cl)Cl

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DTXSID7052498

$$$$

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FC(F)(F)Cl

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DTXSID4052500

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(C)=C(C(=O)P(=O)(C2=CC=CC=C2)C2=CC=CC=C2)C(C)=C1

> <DTXSID>
DTXSID4052502

$$$$

     RDKit          2D

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> <smiles>
CC1CN1C(=O)C1=CC(=CC=C1)C(=O)N1CC1C

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DTXSID4052508

$$$$

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> <smiles>
ClC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID3052511

$$$$

     RDKit          2D

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> <smiles>
[Zn++].[Br-].[Br-]

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DTXSID8052512

$$$$

     RDKit          2D

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> <smiles>
CC(C)=CC(C)(C)CC(C)(C)C

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DTXSID8052514

$$$$

     RDKit          2D

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M  END
> <smiles>
[F-].[F-].[F-].[Ce+3]

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DTXSID8052516

$$$$

     RDKit          2D

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M  END
> <smiles>
[GeH4]

> <DTXSID>
DTXSID7052521

$$$$

     RDKit          2D

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> <smiles>
[F-].[F-].[Mg++]

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DTXSID7052523

$$$$

     RDKit          2D

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> <smiles>
F[I](F)(F)(F)F

> <DTXSID>
DTXSID2052524

$$$$

     RDKit          2D

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> <smiles>
CCCCCCC(C)C=O

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DTXSID2052528

$$$$

     RDKit          2D

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> <smiles>
COC1=C(O)C=CC(C=C)=C1

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DTXSID7052529

$$$$

     RDKit          2D

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> <smiles>
CCCC(C)CC(=O)OC

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DTXSID6052532

$$$$

     RDKit          2D

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> <smiles>
[NH4+].O=[V-](=O)=O

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DTXSID1052533

$$$$

     RDKit          2D

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[SiH4]

> <DTXSID>
DTXSID6052534

$$$$

     RDKit          2D

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> <smiles>
CCCCOP(=O)(CCCC)OCCCC

> <DTXSID>
DTXSID6052536

$$$$

     RDKit          2D

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CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC

> <DTXSID>
DTXSID1052537

$$$$

     RDKit          2D

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> <smiles>
CCO[Si](C)(C)OCC

> <DTXSID>
DTXSID6052538

$$$$

     RDKit          2D

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CC(=C)C=O

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DTXSID0052540

$$$$

     RDKit          2D

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CC(Cl)CO

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DTXSID5052541

$$$$

     RDKit          2D

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> <smiles>
COS(=O)(=O)C1=CC=CC=C1

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DTXSID5052549

$$$$

     RDKit          2D

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> <smiles>
COS(=O)(=O)C1=CC=C(C)C=C1

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DTXSID4052550

$$$$

     RDKit          2D

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O=C1OC(=O)C2=C3C1=CC=C1C(=O)OC(=O)C(C=C2)=C31

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DTXSID4052554

$$$$

     RDKit          2D

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> <smiles>
CCOP(Cl)(=O)OCC

> <DTXSID>
DTXSID4052556

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=C)C(C)=O

> <DTXSID>
DTXSID9052557

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)C(=O)OC

> <DTXSID>
DTXSID9052559

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=C2C(=O)C3=C(C=CC=C3)C(=O)C2=CC=C1

> <DTXSID>
DTXSID2052572

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=C(Br)C=C(C=C1Br)[N+]([O-])=O

> <DTXSID>
DTXSID7052573

$$$$

     RDKit          2D

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M  END
> <smiles>
OC1=CC=CC2=C(O)C=CC=C12

> <DTXSID>
DTXSID2052574

$$$$

     RDKit          2D

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CN1C(=CC=O)C(C)(C)C2=CC=CC=C12

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DTXSID7052579

$$$$

     RDKit          2D

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$$$$

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$$$$

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DTXSID6052586

$$$$

     RDKit          2D

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DTXSID6052588

$$$$

     RDKit          2D

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> <smiles>
CCOC=C(C(=O)OCC)C(=O)OCC

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DTXSID5052591

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=CC=C1C#N

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DTXSID5052593

$$$$

     RDKit          2D

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CCOC(=O)[C@H](O)[C@@H](O)C(=O)OCC

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DTXSID5052597

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)C(Cl)=O

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DTXSID0052598

$$$$

     RDKit          2D

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DTXSID5052599

$$$$

     RDKit          2D

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[O-][N+](=O)C1=C(Cl)C=CC(Cl)=C1

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DTXSID7052602

$$$$

     RDKit          2D

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CC(C)C1CCC(C)=CC1=O

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DTXSID7052604

$$$$

     RDKit          2D

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COC1=CC=CC(OC)=C1O

> <DTXSID>
DTXSID2052607

$$$$

     RDKit          2D

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DTXSID2052609

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCN(CCCl)C1=CC=CC=C1

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DTXSID6052615

$$$$

     RDKit          2D

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OCCN(CCC#N)C1=CC=CC=C1

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DTXSID6052617

$$$$

     RDKit          2D

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> <smiles>
OC1=CC2=CC=CC=C2C=C1C(=O)NC1=CC=CC=C1

> <DTXSID>
DTXSID1052618

$$$$

     RDKit          2D

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COC1=CC=C(OC)C(C=O)=C1

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DTXSID5052620

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CC(C)CC1=NC2=CC=CC=C2C=C1

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$$$$

     RDKit          2D

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DTXSID5052624

$$$$

     RDKit          2D

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> <smiles>
COC1=C(OC(C)=O)C=CC(C=CC)=C1

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DTXSID0052625

$$$$

     RDKit          2D

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> <smiles>
CC(C=O)C1=CC=CC=C1

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DTXSID0052629

$$$$

     RDKit          2D

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CC(=O)CC(=O)NC1=C(Cl)C=CC=C1

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DTXSID9052630

$$$$

     RDKit          2D

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Cl[Si](Cl)(Cl)CCC1=CC=CC=C1

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DTXSID9052632

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)C(=O)OC=C

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DTXSID4052633

$$$$

     RDKit          2D

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> <smiles>
CC(=O)C1=CC=CC2=CC=CC=C12

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DTXSID4052635

$$$$

     RDKit          2D

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CC(C)=CC\C(C)=C\COC(=O)C1=CC=CC=C1

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DTXSID4052637

$$$$

     RDKit          2D

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> <smiles>
OC1=CC=C(Cl)C(O)=C1

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DTXSID8052643

$$$$

     RDKit          2D

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> <smiles>
C=CC(=O)N1CN(CN(C1)C(=O)C=C)C(=O)C=C

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DTXSID8052645

$$$$

     RDKit          2D

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CCC(C)CC

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$$$$

     RDKit          2D

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CN1C=CC=C1

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DTXSID3052648

$$$$

     RDKit          2D

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CCOC(=O)C1C(C=C(C)C)C1(C)C

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DTXSID2052651

$$$$

     RDKit          2D

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CCB(CC)CC

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DTXSID2052653

$$$$

     RDKit          2D

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> <smiles>
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DTXSID7052654

$$$$

     RDKit          2D

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CC1=CC2=C(NC3=CC4=C(NC5=CC=C(C)C=C5C4=O)C=C3C2=O)C=C1

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DTXSID2052655

$$$$

     RDKit          2D

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> <smiles>
O=CC1=CC=CS1

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DTXSID7052656

$$$$

     RDKit          2D

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OC(=O)\C=C/C(O)=O.CN(C)CCC(C1=CC=C(Br)C=C1)C1=NC=CC=C1

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DTXSID2052657

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(C=C1)S(Cl)(=O)=O

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DTXSID1052660

$$$$

     RDKit          2D

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DTXSID1052662

$$$$

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DTXSID6052665

$$$$

     RDKit          2D

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CCOC(=O)C1=CC=C(C=C1)[N+]([O-])=O

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     RDKit          2D

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> <smiles>
[Na+].CCCCCCCCCCCCOCCOCCOCCOS([O-])(=O)=O

> <DTXSID>
DTXSID3052852

$$$$

     RDKit          2D

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CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1

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DTXSID8052853

$$$$

     RDKit          2D

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[Na+].[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

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DTXSID3052856

$$$$

     RDKit          2D

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> <smiles>
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N

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DTXSID8052857

$$$$

     RDKit          2D

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> <smiles>
CC(C)OC(=O)C1=CC=C(O)C=C1

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DTXSID3052858

$$$$

     RDKit          2D

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> <smiles>
C(N1CCOCC1)N1CCOCC1

> <DTXSID>
DTXSID8052859

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=CC(C)=C1NC(=O)C1=CC=C(N)C=C1

> <DTXSID>
DTXSID7052860

$$$$

     RDKit          2D

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> <smiles>
CCC1=CC(=C2C=C(C=CC=C12)C(C)C)S(O)(=O)=O

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DTXSID2052861

$$$$

     RDKit          2D

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> <smiles>
CC(C)(NC(=O)NCC1=C(Cl)C=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID7052862

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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> <smiles>
OC1=C(Br)C=C(C=C1Br)S(=O)(=O)C1=CC(Br)=C(O)C(Br)=C1

> <DTXSID>
DTXSID0052708

$$$$

     RDKit          2D

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> <smiles>
Cl[C@H]1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl

> <DTXSID>
DTXSID5052709

$$$$

     RDKit          2D

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> <smiles>
CCCOP(=O)(OCCC)OCCC

> <DTXSID>
DTXSID4052712

$$$$

     RDKit          2D

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> <smiles>
CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

> <DTXSID>
DTXSID3052725

$$$$

     RDKit          2D

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> <smiles>
COC(=O)CBr

> <DTXSID>
DTXSID7052737

$$$$

     RDKit          2D

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> <smiles>
CN(C)CCCN(CCCN(C)C)CCCN(C)C

> <DTXSID>
DTXSID5052703

$$$$

     RDKit          2D

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> <smiles>
ClC1=C(Cl)C2(Cl)C3COCC3C1(Cl)C2(Cl)Cl

> <DTXSID>
DTXSID0052704

$$$$

     RDKit          2D

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> <smiles>
ClC1=C(Cl)C2(Cl)C3C(COC3=O)C1(Cl)C2(Cl)Cl

> <DTXSID>
DTXSID5052707

$$$$

     RDKit          2D

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> <smiles>
O=P(N1CC1)(N1CC1)N1CC1

> <DTXSID>
DTXSID4052716

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID8052720

$$$$

     RDKit          2D

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> <smiles>
NC(=O)N(CO)CO

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DTXSID9052680

$$$$

     RDKit          2D

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> <smiles>
[C-]#[SiH+]

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DTXSID5052751

$$$$

     RDKit          2D

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Br.COC1=C2O[C@H]3C[C@@H](O)C=C[C@]33CCN(C)CC(C=C1)=C23

> <DTXSID>
DTXSID4052768

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.CCN(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID8052774

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].[K+].[O-]B([O-])OB1OB(OB=O)O1

> <DTXSID>
DTXSID2052782

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].[O-][Mo]([O-])(=O)=O

> <DTXSID>
DTXSID2052788

$$$$

     RDKit          2D

 15 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Na+].[Na+].[Na+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1

> <DTXSID>
DTXSID7052789

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].CC(O)C([O-])=O

> <DTXSID>
DTXSID6052829

$$$$

     RDKit          2D

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> <smiles>
[NH4+].C[C@H](O)C([O-])=O

> <DTXSID>
DTXSID3052808

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
NCCOB(O)O

> <DTXSID>
DTXSID3049673

$$$$

     RDKit          2D

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M  END
> <smiles>
O.[Mg++].[Mg++].[O-][Si]1([O-])O[Si]2(O1)O[Si]([O-])([O-])O2

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DTXSID0052885

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCOC(=O)\C=C\C

> <DTXSID>
DTXSID5057591

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].COCCOC1=CC(=CC=C1)S(=O)(=O)[N-]C1=NC=CC=N1

> <DTXSID>
DTXSID2057601

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCN(CC)CCN

> <DTXSID>
DTXSID7057606

$$$$

     RDKit          2D

  8  9  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
C1CN2CCC1CC2

> <DTXSID>
DTXSID2057607

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Br-].CC[N+]1(CC)CCC(C1)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID1057612

$$$$

     RDKit          2D

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> <smiles>
Cl.CCC(CN)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID5057622

$$$$

     RDKit          2D

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> <smiles>
CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1

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DTXSID5057628

$$$$

     RDKit          2D

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> <smiles>
CS(=O)(=O)C1=CC=C(C=C1)C1=CN2C=CC=CC2=N1

> <DTXSID>
DTXSID9057630

$$$$

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> <smiles>
CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCCCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID8057647

$$$$

     RDKit          2D

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> <smiles>
CCCC1=CC(OC)=C(OCC(=O)N2CCN(CC2)C(=O)COC2=CC=C(CCC)C=C2OC)C=C1

> <DTXSID>
DTXSID2057651

$$$$

     RDKit          2D

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> <smiles>
Cl.O=C1OC(CCN2CCCCC2)OC1(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID5057672

$$$$

     RDKit          2D

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> <smiles>
CCC(=O)O[C@H]1CCC2C3CCC4=C[C@H](CCC4C3CCC12C)OC(=O)CC

> <DTXSID>
DTXSID0057677

$$$$

     RDKit          2D

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> <smiles>
NS(=O)(=O)C1=CC2=C(CN(C3CCCCC3)C2=O)C=C1Cl

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DTXSID4057683

$$$$

     RDKit          2D

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DTXSID4057687

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     RDKit          2D

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> <smiles>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C1=CC=NC=C1

> <DTXSID>
DTXSID3057690

$$$$

     RDKit          2D

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OCC(O)COC(=O)C1=C(NC2=CC=NC3=C2C=CC=C3C(F)(F)F)C=CC=C1

> <DTXSID>
DTXSID8057695

$$$$

     RDKit          2D

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NC1=C(I)C(C(=O)N(CCC(O)=O)C2=CC=CC=C2)=C(I)C=C1I

> <DTXSID>
DTXSID9057711

$$$$

     RDKit          2D

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CC1COC2(N1CC(=O)NC1=CC=C(Cl)C=C21)C1=CC=CC=C1Cl

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DTXSID9057715

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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CC(=O)C1=CC=C(O)C(=C1)C(N)=O

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$$$$

     RDKit          2D

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ClCCC(=O)NCC1=CC=CC=C1

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DTXSID5057755

$$$$

     RDKit          2D

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$$$$

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CCOC(=O)C(C1=C(O)C2=C(OC1=O)C=CC=C2)C1=C(O)C2=C(OC1=O)C=CC=C2

> <DTXSID>
DTXSID3057771

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)OC1=C(OC(=O)OCC)C=C(CCNC(=O)[C@H](CCSC)NC(C)=O)C=C1

> <DTXSID>
DTXSID1057820

$$$$

     RDKit          2D

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> <smiles>
OC[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)N1C=C(\C=C/Br)C(=O)NC1=O

> <DTXSID>
DTXSID6057827

$$$$

     RDKit          2D

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> <smiles>
Cl.CC1=C(COC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)[C@H](N)C2=CC=CC=C2)C3=O)OC(=O)O1

> <DTXSID>
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$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C(C=C1)C(=O)N1CC2CC(CN(CC3=CC=CC=C3)C2)C1

> <DTXSID>
DTXSID0057839

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> <smiles>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <DTXSID>
DTXSID9057844

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(Cl)=C2)C1=O

> <DTXSID>
DTXSID9057846

$$$$

     RDKit          2D

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> <smiles>
[Na+].CC(C)C1=C(C=C2C(CC[C@H]3[C@@](C)(CCC[C@]23C)C([O-])=O)=C1)S(O)(=O)=O

> <DTXSID>
DTXSID4057847

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C1CCC(CC2=C(O)C(=O)C3=CC=CC=C3C2=O)CC1

> <DTXSID>
DTXSID4057849

$$$$

     RDKit          2D

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> <smiles>
C1CN(CCN1)C1=CC=CC=C1

> <DTXSID>
DTXSID8057855

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=CC=C2[C@H]3C[C@H](CNC3)C2=C1

> <DTXSID>
DTXSID6057873

$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(C=C1CN[C@H]1C2CCN(CC2)[C@H]1C(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C

> <DTXSID>
DTXSID1057874

$$$$

     RDKit          2D

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> <smiles>
OCC(=O)N1CCC(CC1)C1=C(C(=NN1)C1=C(F)C=C(Cl)C=C1)C1=CC=NC=N1

> <DTXSID>
DTXSID6057875

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C1=NN=C2C=CC(=CN12)C1=C(N=CO1)C1=CC(F)=C(F)C=C1F

> <DTXSID>
DTXSID1057876

$$$$

     RDKit          2D

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> <smiles>
CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O)C(O)=O

> <DTXSID>
DTXSID6057877

$$$$

     RDKit          2D

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DTXSID1057878

$$$$

     RDKit          2D

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DTXSID6057879

$$$$

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CNCC1=CC=C(C=C1OC1=C(C)C(C)=C(Cl)C=C1)S(C)(=O)=O

> <DTXSID>
DTXSID5057880

$$$$

     RDKit          2D

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> <smiles>
CCC1=NN(CCO)C(CC)=C1OC1=CC(=CC(=C1)C#N)C#N

> <DTXSID>
DTXSID0057881

$$$$

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CC(N)C1=CC(F)=CC=C1OC1=CC=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID5057882

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID0057883

$$$$

     RDKit          2D

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> <smiles>
O[C@H]1CCN(C[C@@H](N(O)C(=O)CC2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C2)C1

> <DTXSID>
DTXSID5057884

$$$$

     RDKit          2D

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> <smiles>
CC(=O)NCCN1CCC2=CC(NC(=O)C3=CC=CC=C3C3=CC=C(C=C3)C(F)(F)F)=CC=C2C1

> <DTXSID>
DTXSID0057885

$$$$

     RDKit          2D

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> <smiles>
CN1N=C2CCN(C[C@@]2(CC2=CC=CC=C2)C1=O)C(=O)[C@@H](COCC1=CC=CC=C1)NC(=O)C(C)(C)N

> <DTXSID>
DTXSID5057886

$$$$

     RDKit          2D

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O.C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)C1=CC=CC2=C1NC[C@H](C)C2

> <DTXSID>
DTXSID5057888

$$$$

     RDKit          2D

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> <smiles>
CCOC1=C(OCC2CNCCO2)C=CC=C1

> <DTXSID>
DTXSID6057900

$$$$

     RDKit          2D

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$$$$

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     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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DTXSID9057925

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC(Cl)=C(NS(=O)(=O)C2=CC(=C(Cl)C=C2)C(F)(F)F)C=C1

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$$$$

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> <DTXSID>
DTXSID8057930

$$$$

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M  END
> <smiles>
CCOP(=S)(OCC)OC1=NNC(C)=C1

> <DTXSID>
DTXSID8057932

$$$$

     RDKit          2D

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> <smiles>
C[C@@H](OC1=CC=C(OC2=NC3=C(C=C(Cl)C=C3)N=C2)C=C1)C(=O)OCCON=C(C)C

> <DTXSID>
DTXSID8057934

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)CO[C@@H]1CC[C@](CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1

> <DTXSID>
DTXSID8057936

$$$$

     RDKit          2D

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> <smiles>
CN=C(O)OC1=CC=CC(C)=C1

> <DTXSID>
DTXSID8057938

$$$$

     RDKit          2D

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> <smiles>
C[C@@H](OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1)C(O)=O

> <DTXSID>
DTXSID2057940

$$$$

     RDKit          2D

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> <smiles>
COC1=CC(OC)=NC(N=C(O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1

> <DTXSID>
DTXSID7057945

$$$$

     RDKit          2D

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> <smiles>
COC1=CC(OC)=NC(N=C(O)NS(=O)(=O)C2=C(Cl)N=C3C=CC=CN23)=N1

> <DTXSID>
DTXSID2057946

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=NC(=C(S1)C(O)=NC1=C(Br)C=C(OC(F)(F)F)C=C1Br)C(F)(F)F

> <DTXSID>
DTXSID6057954

$$$$

     RDKit          2D

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> <smiles>
[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[Cu++].[Cu++].[Cu++].[Cu++].[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID6057958

$$$$

     RDKit          2D

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M  END
> <smiles>
COP(=S)(OC)OC1=NC2=CC=CC=C2N=C1

> <DTXSID>
DTXSID0057964

$$$$

     RDKit          2D

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M  END
> <smiles>
FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1

> <DTXSID>
DTXSID5057965

$$$$

     RDKit          2D

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M  END
> <smiles>
COC1=CC(OC)=NC(N=C(O)NS(=O)(=O)NC2=CC=CC=C2C(=O)C2CC2)=N1

> <DTXSID>
DTXSID0057966

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCC(=O)C1=C(C)C=C(C)C(C2CC(O)=C(C(CC)=NOCC)C(=O)C2)=C1C

> <DTXSID>
DTXSID0057968

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1CC2C(C1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <DTXSID>
DTXSID4057974

$$$$

     RDKit          2D

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> <smiles>
COC1=NC(=NC(N1)=NC(O)=NS(=O)(=O)C1=CC=CC=C1C(F)(F)F)C(F)(F)F

> <DTXSID>
DTXSID9057975

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(=CC(C)=C1)C(=O)N(NC(=O)C1=CC=C2OCCCC2=C1C)C(C)(C)C

> <DTXSID>
DTXSID4057976

$$$$

     RDKit          2D

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> <smiles>
COC(=S)SSC(=S)OC

> <DTXSID>
DTXSID4057978

$$$$

     RDKit          2D

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> <smiles>
CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1Cl

> <DTXSID>
DTXSID9057979

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=C(C)C=CC(C)=C1

> <DTXSID>
DTXSID3057981

$$$$

     RDKit          2D

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> <smiles>
CC1=C(CC=C)C(=O)CC1OC(=O)C1C(C)(C)C1(C)C

> <DTXSID>
DTXSID8057984

$$$$

     RDKit          2D

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     RDKit          2D

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M  END
> <smiles>
CCS(=O)C1=C(N)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F

> <DTXSID>
DTXSID6058003

$$$$

     RDKit          2D

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> <smiles>
CC(C)CC(C)C1=C(NC(=O)C2=CN(C)N=C2C(F)(F)F)C=CS1

> <DTXSID>
DTXSID6058005

$$$$

     RDKit          2D

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> <smiles>
CCCOC1=NC2=C(C=C(I)C=C2)C(=O)N1CCC

> <DTXSID>
DTXSID1058008

$$$$

     RDKit          2D

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> <smiles>
CN(CC[C@H](N)CC(O)=N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N1C=CC(=N)N=C1O)C(N)=N

> <DTXSID>
DTXSID0058015

$$$$

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCOC(=O)CSP(=O)(OC)OC

> <DTXSID>
DTXSID5058016

$$$$

     RDKit          2D

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> <smiles>
COC1=C(C(=O)C2=C(OC)C(OC)=C(OC)C=C2C)C(C)=C(Br)C=C1

> <DTXSID>
DTXSID9058020

$$$$

     RDKit          2D

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DTXSID9058022

$$$$

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DTXSID4058025

$$$$

     RDKit          2D

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DTXSID9058026

$$$$

     RDKit          2D

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CC(C)=CC1C(C(=O)OCC2=CC=C(CC#C)O2)C1(C)C

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DTXSID9058028

$$$$

     RDKit          2D

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N.C[As](O)(O)=O

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DTXSID4058029

$$$$

     RDKit          2D

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CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C

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DTXSID8058031

$$$$

     RDKit          2D

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CNC(=O)OC1=CC(C)=C(C)C=C1

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DTXSID3058032

$$$$

     RDKit          2D

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CC1=C(C=CO1)C(=O)NC1=CC=CC=C1

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DTXSID8058035

$$$$

     RDKit          2D

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CON(C)C(=O)\C=C(/C)OP(=O)(OC)OC

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DTXSID8058037

$$$$

     RDKit          2D

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DTXSID7058040

$$$$

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DTXSID2058041

$$$$

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CNC(=O)OC1=CC(C)=CC(C)=C1

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DTXSID7058042

$$$$

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DTXSID7058044

$$$$

     RDKit          2D

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ClC1=C(Cl)C(Cl)=C(Cl)C2=C1COC2=O

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DTXSID2058045

$$$$

     RDKit          2D

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ClC(Cl)C(=O)NC1=C(Cl)C(=O)C2=CC=CC=C2C1=O

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DTXSID2058047

$$$$

     RDKit          2D

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DTXSID7058048

$$$$

     RDKit          2D

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DTXSID2058049

$$$$

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> <smiles>
COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID6058051

$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
COP(=S)(NC(C)C)OC1=C(Cl)C=C(Cl)C=C1

> <DTXSID>
DTXSID1058052

$$$$

     RDKit          2D

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> <smiles>
FC(F)=C(F)CCS(=O)(=O)C1=NC=C(Cl)S1

> <DTXSID>
DTXSID1058054

$$$$

     RDKit          2D

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> <smiles>
COC1=C(C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)[N+]([O-])=O

> <DTXSID>
DTXSID6058055

$$$$

     RDKit          2D

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> <smiles>
CCOP(=O)(OCC)OC(=CBr)C1=C(Cl)C=C(Cl)C=C1

> <DTXSID>
DTXSID1058056

$$$$

     RDKit          2D

 56 60  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1

> <DTXSID>
DTXSID1058058

$$$$

     RDKit          2D

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> <smiles>
CN(C)C(O)=NC1=CC(Cl)=C(C=C1)N1N=C(OC1=O)C(C)(C)C

> <DTXSID>
DTXSID6058059

$$$$

     RDKit          2D

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> <smiles>
CCCC(=O)N(C)C(=O)OC1=CC(C)=CC(=C1)C(C)C

> <DTXSID>
DTXSID5058060

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)ON=C(C)C(C)SC

> <DTXSID>
DTXSID5058062

$$$$

     RDKit          2D

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> <smiles>
CN(C)S(=O)(=O)N1C=NC(=N1)S(=O)(=O)N1C(C)=C(Br)C2=C1C=C(F)C=C2

> <DTXSID>
DTXSID0058063

$$$$

     RDKit          2D

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> <smiles>
COCCOCC1=C(C=CC(=N1)C(F)(F)F)C(=O)C1=C(O)C2CCC(C2)C1=O

> <DTXSID>
DTXSID5058064

$$$$

     RDKit          2D

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> <smiles>
N.N.SC(S)=NCCN=C(S)S

> <DTXSID>
DTXSID0058067

$$$$

     RDKit          2D

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> <smiles>
CCOP(=S)(NC(C)CC)OC1=C(C=CC(C)=C1)[N+]([O-])=O

> <DTXSID>
DTXSID5058068

$$$$

     RDKit          2D

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> <smiles>
CCOP(=O)(OC1=C(Cl)C=C(Cl)C=C1)OC1=C(Cl)C=C(Cl)C=C1

> <DTXSID>
DTXSID0058069

$$$$

     RDKit          2D

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> <smiles>
COP(=S)(OC)SCCSC(C)C

> <DTXSID>
DTXSID9058070

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)N(C)S(=O)(=O)N=C(O)C1=CC(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)=C(F)C=C1Cl

> <DTXSID>
DTXSID9058072

$$$$

     RDKit          2D

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> <smiles>
OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <DTXSID>
DTXSID4058073

$$$$

     RDKit          2D

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> <smiles>
COC1=C(OCC#C)C=CC(CCNC(=O)C(OCC#C)C2=CC=C(Cl)C=C2)=C1

> <DTXSID>
DTXSID4058075

$$$$

     RDKit          2D

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> <smiles>
COP(=S)(OC)OC1=CC(C)=C(C=C1)S(C)=O

> <DTXSID>
DTXSID9058076

$$$$

     RDKit          2D

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CCC(C)C1=CC=CC=C1OC(=O)NC

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DTXSID4058077

$$$$

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DTXSID4058079

$$$$

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CCCSP(=O)(OCC)OC1=C(Cl)C=C(Cl)C=C1Cl

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DTXSID8058081

$$$$

     RDKit          2D

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CCCSP(=O)(OCC)OC1=C(Cl)C=C(Cl)C=C1

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DTXSID3058082

$$$$

     RDKit          2D

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CNC(=O)OC1=CC=CC=C1Cl

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DTXSID3058084

$$$$

     RDKit          2D

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OC1=CC(Cl)=NN=C1C1=CC=CC=C1

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DTXSID3058086

$$$$

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COCCOC(=O)C(C#N)(C(=O)C1=CC=CC=C1C(F)(F)F)C1=CC=C(C=C1)C(C)(C)C

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DTXSID8058089

$$$$

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CCCSP(=O)(OCC)OC1=CC=CC=C1

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DTXSID7058090

$$$$

     RDKit          2D

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> <smiles>
C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)N1C=NC=N1

> <DTXSID>
DTXSID2058091

$$$$

     RDKit          2D

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> <smiles>
FC1=CC=C(C=C1)N1C(=O)C(Cl)=C(Cl)C1=O

> <DTXSID>
DTXSID7058092

$$$$

     RDKit          2D

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> <smiles>
CCOP(=S)(OCC)SC1CCSC2=C1C=C(Cl)C=C2

> <DTXSID>
DTXSID2058093

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C5(Cl)C(Cl)(C2(Cl)C3(Cl)C5(Cl)Cl)C14Cl

> <DTXSID>
DTXSID7058098

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(NC(O)=NC(C)(C)C2=CC=CC=C2)C=C1

> <DTXSID>
DTXSID2058099

$$$$

     RDKit          2D

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> <smiles>
CN(C(O)=NC(C)(C)C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID4058100

$$$$

     RDKit          2D

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> <smiles>
FCCOC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID9058103

$$$$

     RDKit          2D

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CN1N=C(C(CS(=O)(=O)C2=NOC(C)(C)C2)=C1OC(F)F)C(F)(F)F

> <DTXSID>
DTXSID4058104

$$$$

     RDKit          2D

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DTXSID9058107

$$$$

     RDKit          2D

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CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1

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DTXSID8058110

$$$$

     RDKit          2D

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COCCN(C(=O)CCl)C1=C(C)C=CC=C1C

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DTXSID3058111

$$$$

     RDKit          2D

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CCCOCCN(C(=O)CCl)C1=C(CC)C=CC=C1CC

> <DTXSID>
DTXSID8058112

$$$$

     RDKit          2D

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> <smiles>
CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)S(=O)(=O)N=S(C)C)[N+]([O-])=O

> <DTXSID>
DTXSID3058113

$$$$

     RDKit          2D

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> <smiles>
OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12

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DTXSID2058128

$$$$

     RDKit          2D

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DTXSID1058131

$$$$

     RDKit          2D

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> <smiles>
O=C1CCC2=C3N1CCC3=CC=C2

> <DTXSID>
DTXSID6058132

$$$$

     RDKit          2D

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> <smiles>
CN1N=C(C)C(C(=O)C2=C(Cl)C=C(Cl)C=C2)=C1OS(=O)(=O)C1=CC=C(C)C=C1

> <DTXSID>
DTXSID1058133

$$$$

     RDKit          2D

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> <smiles>
CN1C=C(C(O)=NC2=C(C=C(F)C=C2)C2=CC(Cl)=C(Cl)C=C2)C(=N1)C(F)F

> <DTXSID>
DTXSID6058134

$$$$

     RDKit          2D

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> <smiles>
CCS(=O)CSP(=S)(OC(C)C)OC(C)C

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DTXSID1058135

$$$$

     RDKit          2D

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SC(=N)NN=NC1=CC(Cl)=C(Cl)C=C1

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DTXSID6058136

$$$$

     RDKit          2D

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CC1=CC=CC(C)=C1N(C1CCOC1=O)C(=O)CCl

> <DTXSID>
DTXSID6058138

$$$$

     RDKit          2D

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COP(=S)(OC)SCC(=O)N(C(C)C)C1=CC=C(Cl)C=C1

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$$$$

     RDKit          2D

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OC(=NCCC1=C(Cl)C=C(C=N1)C(F)(F)F)C1=CC=CC=C1C(F)(F)F

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$$$$

     RDKit          2D

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DTXSID9058155

$$$$

     RDKit          2D

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CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl

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DTXSID4058156

$$$$

     RDKit          2D

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CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C

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DTXSID9058157

$$$$

     RDKit          2D

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CCS(=O)(=O)OC1=CC2=C(OCC2(C)C)C=C1

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$$$$

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CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=NC(OC2=CC=CC=C2)=CC=C1

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$$$$

     RDKit          2D

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> <DTXSID>
DTXSID8058162

$$$$

     RDKit          2D

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DTXSID3058163

$$$$

     RDKit          2D

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CN1N=C(C)C(C(=O)C2=C(Cl)C=C(Cl)C=C2)=C1OCC(=O)C1=CC=CC=C1

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$$$$

     RDKit          2D

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CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)C1=CC(OC2=CC=CC=C2)=CC=C1

> <DTXSID>
DTXSID8058168

$$$$

     RDKit          2D

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ClC1=CC2=C(C=C1)N=C([N-][N+]2=O)N1C=CN=C1

> <DTXSID>
DTXSID3058169

$$$$

     RDKit          2D

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CCNC1=NC(NC(C)CC)=NC(Cl)=N1

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DTXSID7058171

$$$$

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CCCOP(=O)(OCCC)OC1=CC=C(SC)C=C1

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DTXSID2058172

$$$$

     RDKit          2D

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CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1

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$$$$

     RDKit          2D

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> <smiles>
NC1=C(C=CC(OC2=CC=CC=C2)=C1Cl)[N+]([O-])=O

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DTXSID7058175

$$$$

     RDKit          2D

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CC(C)(C)C(Br)C(O)=NC(C)(C)C1=CC=CC=C1

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DTXSID2058176

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C(F)(F)C(F)F

> <DTXSID>
DTXSID7058177

$$$$

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[H][C@](CC1=C(Cl)C=C(Cl)C=C1)([C@@H](O)C(C)(C)C)N1C=NC=N1

> <DTXSID>
DTXSID2058178

$$$$

     RDKit          2D

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OC(=O)C1=C(C(O)=NC2=CC=CC(Cl)=C2Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <DTXSID>
DTXSID7058179

$$$$

     RDKit          2D

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> <smiles>
[Ca++].[Ca++].[Ca++].[O-][As]([O-])([O-])=O.[O-][As]([O-])([O-])=O

> <DTXSID>
DTXSID6058182

$$$$

     RDKit          2D

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CCOP(=O)(OCC)SCCN(CC)CC

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DTXSID6058184

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DTXSID1058187

$$$$

     RDKit          2D

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OC(C1=CC=CC=C1)C1=C(NC(=O)C2=CC=NC=C2)C=CC(Cl)=C1

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DTXSID0058192

$$$$

     RDKit          2D

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CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1

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DTXSID5058193

$$$$

     RDKit          2D

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C[C@@H](OC1=CC=C(OC2=NC=C(C=C2)C(F)(F)F)C=C1)C(O)=O

> <DTXSID>
DTXSID0058194

$$$$

     RDKit          2D

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CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)O\N=C(\C)SC

> <DTXSID>
DTXSID5058195

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCN(C(C)C(C)C)C(=O)SCC1=CC=CC=C1

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$$$$

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CCCCCCCCC1=C(N)N2N=CN=C2N=C1CC

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DTXSID2058203

$$$$

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$$$$

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CCC1=CC=CC(C)=C1N(COC(C)C)C(=O)CCl

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$$$$

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CCC1=CC=CC(CC)=C1N(COC\C=C/C)C(=O)CCl

> <DTXSID>
DTXSID7058206

$$$$

     RDKit          2D

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> <smiles>
CN1C=C(C(O)=NC2=CC=CC=C2C2CC2C2CC2)C(=N1)C(F)F

> <DTXSID>
DTXSID2058207

$$$$

     RDKit          2D

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> <smiles>
CC(C)C1C2CCC1C1=C2C=CC=C1N=C(O)C1=CN(C)N=C1C(F)F

> <DTXSID>
DTXSID7058208

$$$$

     RDKit          2D

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> <smiles>
COC1=CC=CC(=N1)N(C)C(=S)OC1=CC=CC(=C1)C(C)(C)C

> <DTXSID>
DTXSID2058209

$$$$

     RDKit          2D

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> <smiles>
C\C(=N\NC1=NC(C)=CC(C)=N1)C1=CC=CC=C1C

> <DTXSID>
DTXSID1058210

$$$$

     RDKit          2D

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> <smiles>
OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(OCC3=CC=C(C=C3)C(F)(F)F)C=C2)C(=O)OC2=CC=CC=C12

> <DTXSID>
DTXSID1058212

$$$$

     RDKit          2D

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> <smiles>
C[C@@H](N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1)C(O)=O

> <DTXSID>
DTXSID6058213

$$$$

     RDKit          2D

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> <smiles>
CN1C=C(C(O)=NC2=CC=CC=C2C2=CC(F)=C(F)C(F)=C2)C(=N1)C(F)F

> <DTXSID>
DTXSID6058215

$$$$

     RDKit          2D

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> <smiles>
COCCOC1=CC=CC=C1S(=O)(=O)N=C(O)N=C1N=C(NC(OC)=N1)OC

> <DTXSID>
DTXSID5058220

$$$$

     RDKit          2D

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> <smiles>
CCOP(=O)(OCC)N=C1SCC(C)S1

> <DTXSID>
DTXSID0058221

$$$$

     RDKit          2D

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CC(F)C1=NC(N)=NC(N[C@@H]2[C@@H](C)CC3=C2C=C(C)C=C3)=N1

> <DTXSID>
DTXSID0058223

$$$$

     RDKit          2D

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CC(OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1)C(O)=O

> <DTXSID>
DTXSID5058224

$$$$

     RDKit          2D

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     RDKit          2D

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M  END
> <smiles>
CC(OC1=CC=C(OC2=CN=C3C=C(Cl)C=CC3=N2)C=C1)C(=O)OCC1CCCO1

> <DTXSID>
DTXSID3058290

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl.Cl.CN(C)CCCN(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <DTXSID>
DTXSID8058297

$$$$

     RDKit          2D

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M  CHG  3   1   2   6  -1   7  -1
M  END
> <smiles>
[Ca++].CCC[As]([O-])([O-])=O

> <DTXSID>
DTXSID8058299

$$$$

     RDKit          2D

 19  2  0  0  0  0  0  0  0  0999 V2000
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M  CHG  3  17   1  18  -1  19   1
M  END
> <smiles>
[B+3].[B+3].[B+3].[B+3].[B+3].[B+3].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O--].[O-][Zn+].[O-][Zn+]

> <DTXSID>
DTXSID0058300

$$$$

     RDKit          2D

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M  CHG  5   1  -3   2  -3   3   2   4   2   5   2
M  END
> <smiles>
[P-3].[P-3].[Ca++].[Ca++].[Ca++]

> <DTXSID>
DTXSID0058271

$$$$

     RDKit          2D

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M  END
> <smiles>
OCCNCCO.CC(OC1=C(C)C=C(Cl)C=C1)C(O)=O

> <DTXSID>
DTXSID4058310

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].COC(=O)C1=CC=C(N=C1S(=O)(=O)N\C([O-])=N\C1=NC(OC)=CC(OC)=N1)C(F)(F)F

> <DTXSID>
DTXSID9058311

$$$$

     RDKit          2D

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M  END
> <smiles>
COCC[Hg]OC(C)=O

> <DTXSID>
DTXSID4058314

$$$$

     RDKit          2D

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> <smiles>
Cl.CN(C)C(CSC(N)=O)CSC(N)=O

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$$$$

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$$$$

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N1C2=C(C=CC=C2)[As](O[As]2C3=C(NC4=C2C=CC=C4)C=CC=C3)C2=C1C=CC=C2

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CCC[Sn](CCC)(CCC)OC(=O)C(C)=C

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$$$$

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> <smiles>
CC(C)C(C(=O)OC(C#N)C1=CC=C(OC2=CC=CC=C2)C=C1)C1=CC=C(Cl)C=C1

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CC1=C(C(Cl)=NN1)[N+]([O-])=O

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DTXSID3058454

$$$$

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> <smiles>
CCOC(=O)CNC1=NC(NC(C)C)=NC(Cl)=N1

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DTXSID8058455

$$$$

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NC(=O)CBr

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DTXSID3058456

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[Na+].C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCP(C)(O)=O)C([O-])=O

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$$$$

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COC(=O)[C@@H](C)OC1=CC=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C=C1

> <DTXSID>
DTXSID8058249

$$$$

     RDKit          2D

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> <smiles>
[K+].[O-][I](=O)=O

> <DTXSID>
DTXSID5058480

$$$$

     RDKit          2D

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DTXSID4058491

$$$$

     RDKit          2D

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CCOCCOC(=O)C(C)OC1=CC=C(OC2=NC=C(C=C2Cl)C(F)(F)F)C=C1

> <DTXSID>
DTXSID9058492

$$$$

     RDKit          2D

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CCCSP(=O)(OCC)OC1=CN(N=C1)C1=CC=C(Cl)C=C1

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DTXSID4058493

$$$$

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> <DTXSID>
DTXSID9058496

$$$$

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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O.O.O.[K+].[K+].[Sb+3].[Sb+3].[O-][C@H]([C@@H]([O-])C([O-])=O)C([O-])=O.[O-][C@H]([C@@H]([O-])C([O-])=O)C([O-])=O

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     RDKit          2D

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     RDKit          2D

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M  END
> <smiles>
CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC

> <DTXSID>
DTXSID9020166

$$$$

     RDKit          2D

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 27 30  2  3
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  2  0
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 29 24  1  0
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M  CHG  6   1   1   2   1  14  -1  30   1  41  -1  51  -1
M  END
> <smiles>
[Na+].[Na+].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O)C1=C(C=CC=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID2020189

$$$$

     RDKit          2D

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  4  5  2  0
  4  6  2  0
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  7  8  2  0
  8  9  1  0
  9 10  2  0
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 17 18  1  0
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 16  7  1  0
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M  CHG  4   1   1   2   1   3  -1  28  -1
M  END
> <smiles>
[Na+].[Na+].[O-]S(=O)(=O)C1=CC=C2NC(C(=O)C2=C1)=C1NC2=CC=C(C=C2C1=O)S([O-])(=O)=O

> <DTXSID>
DTXSID1020190

$$$$

     RDKit          2D

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  1  2  1  0
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M  END
> <smiles>
COC1=CC=C(O)C(=C1)C(C)(C)C

> <DTXSID>
DTXSID7040788

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O

> <DTXSID>
DTXSID9020243

$$$$

     RDKit          2D

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> <smiles>
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DTXSID6020274

$$$$

     RDKit          2D

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CC(O)CCl

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DTXSID5020285

$$$$

     RDKit          2D

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> <smiles>
CCCl

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DTXSID1020302

$$$$

     RDKit          2D

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> <smiles>
O=[Cr]O[Cr]=O

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DTXSID4043721

$$$$

     RDKit          2D

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> <smiles>
O([Cu]OC1=C2N=CC=CC2=CC=C1)C1=CC=CC2=CC=CN=C12

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DTXSID7020346

$$$$

     RDKit          2D

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> <smiles>
BrC1=C(Br)C(Br)=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C1Br

> <DTXSID>
DTXSID9020376

$$$$

     RDKit          2D

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M  END
> <smiles>
[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <DTXSID>
DTXSID3020384

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].NC1=CC(=C(C=CC2=C(C=C(N)C=C2)S([O-])(=O)=O)C=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID2020397

$$$$

     RDKit          2D

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> <smiles>
CC1=C(N)C=C(N)C=C1

> <DTXSID>
DTXSID4020402

$$$$

     RDKit          2D

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> <smiles>
ClC1=C(Cl)C=CC=C1

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DTXSID6020430

$$$$

     RDKit          2D

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> <smiles>
OC1=C(Cl)C=C(Cl)C=C1

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DTXSID1020439

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID5020449

$$$$

     RDKit          2D

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CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl

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DTXSID4020458

$$$$

     RDKit          2D

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CC1=C2C=CC=CC2=C(C)C2=C3C=CC=CC3=CC=C12

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DTXSID1020510

$$$$

     RDKit          2D

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CC1=C(C=CC=C1[N+]([O-])=O)[N+]([O-])=O

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DTXSID5020528

$$$$

     RDKit          2D

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CC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

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DTXSID0020529

$$$$

     RDKit          2D

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[Na+].[Na+].O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CNC2=O

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$$$$

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> <smiles>
Cl.CNC[C@H](O)C1=CC(O)=C(O)C=C1

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DTXSID1020568

$$$$

     RDKit          2D

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> <smiles>
CCC1CO1

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DTXSID6020569

$$$$

     RDKit          2D

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[Na+].OC[C@@H](O)[C@H]1OC(=O)C(O)=C1[O-]

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DTXSID5020570

$$$$

     RDKit          2D

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OCCO

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DTXSID8020597

$$$$

     RDKit          2D

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C1CO1

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DTXSID0020600

$$$$

     RDKit          2D

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> <smiles>
CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC

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DTXSID5020607

$$$$

     RDKit          2D

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> <smiles>
[Na+].CN(C)C1=CC=C(C=C1)N=NS([O-])(=O)=O

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DTXSID6040371

$$$$

     RDKit          2D

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C=O

> <DTXSID>
DTXSID7020637

$$$$

     RDKit          2D

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CC(C)=CCC\C(C)=C\COC(C)=O

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DTXSID0020654

$$$$

     RDKit          2D

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OCC(O)CO

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DTXSID9020663

$$$$

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[Na+].[Cl-]

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OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

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ClC1=CC2=C(OC3=C(O2)C=C(Cl)C(Cl)=C3)C=C1Cl

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$$$$

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ClC(Cl)C(Cl)Cl

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$$$$

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CN(C)C(=S)SSC(=S)N(C)C

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O=[Ti]=O

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CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(OC(C)=O)=C2C

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DTXSID1031096

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC1=CC=C(C=C1N=C=O)N=C=O

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DTXSID7026156

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=C(C=CC=C1)S(N)(=O)=O

> <DTXSID>
DTXSID7021362

$$$$

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
NC1=C(Cl)C=C(Cl)C=C1Cl

> <DTXSID>
DTXSID6021379

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1

> <DTXSID>
DTXSID5052676

$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID6021406

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O

> <DTXSID>
DTXSID8031077

$$$$

     RDKit          2D

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> <smiles>
CCOC(N)=O

> <DTXSID>
DTXSID9021427

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(=O)OC=C

> <DTXSID>
DTXSID3021431

$$$$

     RDKit          2D

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M  END
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ClC=C

> <DTXSID>
DTXSID8021434

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC(Cl)=C

> <DTXSID>
DTXSID8021438

$$$$

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
C=CN1CCCC1=O

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DTXSID2021440

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(C)=CC=C1

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DTXSID6026298

$$$$

     RDKit          2D

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 21  4  1  0
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M  END
> <smiles>
[Na+].[Na+].OC1=C(N=NC2=CC=C(C=C2)S([O-])(=O)=O)C2=C(C=C1)C=C(C=C2)S([O-])(=O)=O

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DTXSID6021456

$$$$

     RDKit          2D

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M  END
> <smiles>
[Zn++].[S-]C(=S)NCCNC([S-])=S

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DTXSID5021465

$$$$

     RDKit          2D

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M  END
> <smiles>
C\[N+]([O-])=N\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <DTXSID>
DTXSID2057574

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
OC(=O)\C=C/C(O)=O

> <DTXSID>
DTXSID8021517

$$$$

     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCCCCCCCCC=O

> <DTXSID>
DTXSID4021553

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCCCCCCCCC(O)=O

> <DTXSID>
DTXSID2021602

$$$$

     RDKit          2D

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> <smiles>
CC(C)=CCCC(C)=O

> <DTXSID>
DTXSID5021629

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCC(O)=O

> <DTXSID>
DTXSID3021641

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCC(O)=O

> <DTXSID>
DTXSID3021645

$$$$

     RDKit          2D

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$$$$

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     RDKit          2D

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$$$$

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DTXSID9022817

$$$$

     RDKit          2D

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> <smiles>
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DTXSID3022829

$$$$

     RDKit          2D

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> <smiles>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

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DTXSID7022910

$$$$

     RDKit          2D

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> <smiles>
OC[C@@H]1CC[C@@H](O1)N1C=NC2=C1N=CNC2=O

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DTXSID6022927

$$$$

     RDKit          2D

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> <smiles>
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O

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DTXSID5023081

$$$$

     RDKit          2D

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> <smiles>
COC1=C(O)C=CC=C1

> <DTXSID>
DTXSID0023113

$$$$

     RDKit          2D

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$$$$

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> <smiles>
O=C=NC1=CC=C(CC2=CC=C(C=C2)N=C=O)C=C1

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$$$$

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> <smiles>
CC1=CC(O)=CC=C1

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$$$$

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BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2)C=C1

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$$$$

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OP(O)(O)=O

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$$$$

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> <smiles>
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DTXSID2038314

$$$$

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DTXSID4024270

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DTXSID8024280

$$$$

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CCOCC(C)O

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DTXSID1041267

$$$$

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CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1

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DTXSID8024315

$$$$

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> <smiles>
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DTXSID4024436

$$$$

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CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1

> <DTXSID>
DTXSID6024624

$$$$

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$$$$

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DTXSID9024693

$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
COC(=O)CCCCC(=O)OC

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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DTXSID0025286

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
C\C=C\C=C\C=O

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$$$$

     RDKit          2D

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C

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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M  END
> <smiles>
CC(O)COC(=O)C(C)=C

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DTXSID1029629

$$$$

     RDKit          2D

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CCC(O)=O

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DTXSID8025961

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <DTXSID>
DTXSID0026044

$$$$

     RDKit          2D

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> <smiles>
CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2

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DTXSID3026148

$$$$

     RDKit          2D

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> <smiles>
[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C

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DTXSID6026294

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=CC(N)=C1C

> <DTXSID>
DTXSID3026304

$$$$

     RDKit          2D

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> <smiles>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C

> <DTXSID>
DTXSID0026339

$$$$

     RDKit          2D

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> <smiles>
CC

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DTXSID6026377

$$$$

     RDKit          2D

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> <smiles>
CCC

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DTXSID5026386

$$$$

     RDKit          2D

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CC(C)C

> <DTXSID>
DTXSID1026401

$$$$

     RDKit          2D

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FC(F)(Cl)C(F)(F)Cl

> <DTXSID>
DTXSID8026434

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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DTXSID1026900

$$$$

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$$$$

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[Na+].CC(C)(CS([O-])(=O)=O)NC(=O)C=C

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     RDKit          2D

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[Na+].[O-]C(=O)C=C

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$$$$

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[Na+].CC1=CC=C(C=C1)S([O-])(=O)=O

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$$$$

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DTXSID7027835

$$$$

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CCCCCCCCCCCCCCCCO

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DTXSID4027991

$$$$

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DTXSID2028016

$$$$

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CCCCl

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$$$$

     RDKit          2D

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[Cl-].CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1

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DTXSID6036384

$$$$

     RDKit          2D

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CCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCCC

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DTXSID8040779

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCCCCC

> <DTXSID>
DTXSID9047966

$$$$

     RDKit          2D

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[Na+].[Na+].OP([O-])(=O)OP(O)([O-])=O

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DTXSID7044261

$$$$

     RDKit          2D

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CCSSCC

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DTXSID3051464

$$$$

     RDKit          2D

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> <smiles>
CCCOCC(C)O

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DTXSID5029217

$$$$

     RDKit          2D

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FC(Cl)C(F)(F)F

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DTXSID7029245

$$$$

     RDKit          2D

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CC(CCCC(C)(C)O)C=C

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DTXSID8029317

$$$$

     RDKit          2D

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CC(=C)C1CCC(C)=CC1

> <DTXSID>
DTXSID2029612

$$$$

     RDKit          2D

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O=[Si]=O

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DTXSID1029677

$$$$

     RDKit          2D

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> <smiles>
[NH4+].OP(O)([O-])=O

> <DTXSID>
DTXSID5029689

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC2=C(C=C1Cl)C1=C(O2)C(Cl)=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID7030066

$$$$

     RDKit          2D

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> <smiles>
CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21

> <DTXSID>
DTXSID0033960

$$$$

     RDKit          2D

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> <smiles>
Cl.CC1=NC=C(CO)C(CO)=C1O

> <DTXSID>
DTXSID1040792

$$$$

     RDKit          2D

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> <smiles>
CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F

> <DTXSID>
DTXSID7032004

$$$$

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OC=C

> <DTXSID>
DTXSID8051467

$$$$

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> <smiles>
OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1

> <DTXSID>
DTXSID4031980

$$$$

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CN1N=C(C)C(\C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1

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CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

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DTXSID1034501

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     RDKit          2D

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DTXSID6034265

$$$$

     RDKit          2D

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DTXSID0058358

$$$$

     RDKit          2D

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CC(=O)OC1=C(C=CC=C1)C(=O)NC1=NC=C(S1)[N+]([O-])=O

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$$$$

     RDKit          2D

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> <smiles>
CN1SC(Cl)=CC1=O

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DTXSID9034286

$$$$

     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
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[Cl-].CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1

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DTXSID2040787

$$$$

     RDKit          2D

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> <smiles>
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(CO\N=C(/C2CC2)C2=CC=C(Cl)C=C2)C=C1

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DTXSID4058497

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cu++].[O-]C([O-])=O

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DTXSID6034471

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cu++].[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID6034479

$$$$

     RDKit          2D

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[K+].[O-]C1=CCC(=O)N=N1

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DTXSID5034694

$$$$

     RDKit          2D

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[Na+].OS([O-])=O

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DTXSID8034902

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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[Tl]

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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[O-][N+](=O)O[U](=O)(=O)O[N+]([O-])=O

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$$$$

     RDKit          2D

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> <smiles>
CCSCCSP(=O)(OC)OC

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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[Cl-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC

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DTXSID1044487

$$$$

     RDKit          2D

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[Cl-].C[N+](C)(C)CC1CO1

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DTXSID1044643

$$$$

     RDKit          2D

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OC1=CC=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1O

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DTXSID5045960

$$$$

     RDKit          2D

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CCCCCCCCCCCCCCCCCC

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DTXSID9047172

$$$$

     RDKit          2D

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DTXSID4047593

$$$$

     RDKit          2D

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[Mg++].[O-]C([O-])=O

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$$$$

     RDKit          2D

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[U]

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CCCC=C(CC)C=O

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$$$$

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$$$$

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1

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Cl.Cl.OCCN1CCN(CCC=C2C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1

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$$$$

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> <smiles>
O.O.[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

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$$$$

     RDKit          2D

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COC1=CC=C(C=C1)[N+]([O-])=O

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$$$$

     RDKit          2D

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> <smiles>
Br[Mg]C1=CC=CC=C1

> <DTXSID>
DTXSID3059214

$$$$

     RDKit          2D

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> <smiles>
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$$$$

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$$$$

     RDKit          2D

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OS(=O)(=O)CC1=CC=CC=C1

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DTXSID2059221

$$$$

     RDKit          2D

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DTXSID0061379

$$$$

     RDKit          2D

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> <smiles>
Cl[Sn](C=C)(C=C)C=C

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$$$$

     RDKit          2D

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> <smiles>
[Na+].OC1=CC(=C(O)C=C1)S([O-])(=O)=O

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DTXSID9064897

$$$$

     RDKit          2D

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> <smiles>
CCC(CC)COC(=O)CCCCC(=O)OCC(CC)CC

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DTXSID8073134

$$$$

     RDKit          2D

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M  END
> <smiles>
O.O.O.O.O.[Na+].[O-]Cl

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DTXSID4064898

$$$$

     RDKit          2D

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Cl[Pt]Cl

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DTXSID6064901

$$$$

     RDKit          2D

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ClN(Cl)Cl

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DTXSID4074938

$$$$

     RDKit          2D

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Cl[Te](Cl)(Cl)Cl

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DTXSID1064904

$$$$

     RDKit          2D

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F[Co]F

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DTXSID6064907

$$$$

     RDKit          2D

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O.O.O.O.O.O.[Co++].[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID3073135

$$$$

     RDKit          2D

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CCCCCCOC(=O)CC(C)C

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DTXSID4064921

$$$$

     RDKit          2D

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> <smiles>
FN(F)N(F)F

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DTXSID9064922

$$$$

     RDKit          2D

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[Sr++].[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID9064924

$$$$

     RDKit          2D

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> <smiles>
F[Re](F)(F)(F)(F)F

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DTXSID8064931

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)NC1=CC=CC=C1

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DTXSID1074416

$$$$

     RDKit          2D

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> <smiles>
[O+]#[Si-]

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DTXSID7064940

$$$$

     RDKit          2D

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> <smiles>
CC(C)OC(=O)C=CC(=O)OC(C)C

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DTXSID7064942

$$$$

     RDKit          2D

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> <smiles>
C(C1OCCO1)C1=CC=CC=C1

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DTXSID1059230

$$$$

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
NC1=C(C=C(C=C1)N=NC1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O

> <DTXSID>
DTXSID6059231

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(CC2=CC=C(Cl)C=C2)C=C1

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DTXSID6059239

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].[O-][Te]([O-])=O

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DTXSID2064943

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].CCOC1=CC=C2C(SC(=C2OS([O-])(=O)=O)C2=C(OS([O-])(=O)=O)C3=CC=C(OCC)C=C3S2)=C1

> <DTXSID>
DTXSID1064956

$$$$

     RDKit          2D

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M  END
> <smiles>
[Co++].[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID9064970

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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> <smiles>
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     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(CC(O)=O)C=C1

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DTXSID1059288

$$$$

     RDKit          2D

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> <smiles>
O=COCC1=CC=CC=C1

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DTXSID5059298

$$$$

     RDKit          2D

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CCCCCCCC\C=C/CCCCCCCC(=O)O[Hg]C1=CC=CC=C1

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DTXSID0059299

$$$$

     RDKit          2D

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> <smiles>
O=COCCC1=CC=CC=C1

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DTXSID2059300

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)CCCN

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DTXSID7059303

$$$$

     RDKit          2D

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> <smiles>
[Hg+].[O-][N+]([O-])=O

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DTXSID0065066

$$$$

     RDKit          2D

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[Fe+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID4065070

$$$$

     RDKit          2D

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O.O.O.O.O.[OH-].C[N+](C)(C)C

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DTXSID9065073

$$$$

     RDKit          2D

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> <smiles>
CCC1=NCCO1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID8065119

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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C[Si](C)(C)O

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$$$$

     RDKit          2D

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> <smiles>
CCO[Si](CCCC#N)(OCC)OCC

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DTXSID6061440

$$$$

     RDKit          2D

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> <smiles>
CC(C)[Mg]Cl

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DTXSID6061444

$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)OC(=O)CCl

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DTXSID7059351

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)CCBr

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DTXSID7059353

$$$$

     RDKit          2D

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> <smiles>
CC(C)CCN

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DTXSID7059355

$$$$

     RDKit          2D

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> <smiles>
[Na+].C[Si](C)(C)[N-][Si](C)(C)C

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DTXSID5061451

$$$$

     RDKit          2D

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> <smiles>
CCCCCC(C)(C)C

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DTXSID0061454

$$$$

     RDKit          2D

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> <smiles>
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DTXSID5061455

$$$$

     RDKit          2D

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> <smiles>
CCCCCCOC1=CC=C(NNC=O)C=C1

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DTXSID7073773

$$$$

     RDKit          2D

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> <smiles>
C=CN1C=CN=C1

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DTXSID0061458

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(C=C)C=C1

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DTXSID4061464

$$$$

     RDKit          2D

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> <smiles>
CN(C)CCN

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$$$$

     RDKit          2D

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> <smiles>
ClC1=CC(Br)=CC=C1

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$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=CC(S)=CC=C1

> <DTXSID>
DTXSID1059361

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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DTXSID3059428

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CC(N)(CO)CO

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     RDKit          2D

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$$$$

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DTXSID1073810

$$$$

     RDKit          2D

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DTXSID4059465

$$$$

     RDKit          2D

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> <smiles>
NC1=CC2=CC(=CC(=C2C=C1)S(O)(=O)=O)S(O)(=O)=O

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DTXSID8059471

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=CC(C)=C1S

> <DTXSID>
DTXSID8059477

$$$$

     RDKit          2D

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CC(C)C1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

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DTXSID6074463

$$$$

     RDKit          2D

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CCOP(=O)(OCC)SCC

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DTXSID4073253

$$$$

     RDKit          2D

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OC(=O)C1=C(C=O)C=CC=C1

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DTXSID1059490

$$$$

     RDKit          2D

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M  END
> <smiles>
NC1=CC(=C(C=CC2=C(C=C(C=C2)[N+]([O-])=O)S(O)(=O)=O)C=C1)S(O)(=O)=O

> <DTXSID>
DTXSID6059493

$$$$

     RDKit          2D

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NC1=CC=CC2=CC(=CC=C12)S(O)(=O)=O

> <DTXSID>
DTXSID6059497

$$$$

     RDKit          2D

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M  END
> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
ClC1=CC(Cl)=C(N=O)C(Cl)=C1

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$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].[O-][Al]=O

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$$$$

     RDKit          2D

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M  END
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[AlH3].[Ni]

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$$$$

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M  END
> <smiles>
NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F

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> <smiles>
O[Ce](O)(O)O

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$$$$

     RDKit          2D

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O=[Ru]=O

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$$$$

     RDKit          2D

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O=[V]=O

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$$$$

     RDKit          2D

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> <smiles>
O=[W]=O

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$$$$

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> <smiles>
B#[Zr]#B

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DTXSID5065223

$$$$

     RDKit          2D

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M  END
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[Li]S[Li]

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$$$$

     RDKit          2D

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O=[Ti]

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$$$$

     RDKit          2D

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> <smiles>
O=[Rh]=O

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DTXSID2065254

$$$$

     RDKit          2D

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M  END
> <smiles>
[Te]=[U]=[Te]

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$$$$

     RDKit          2D

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M  END
> <smiles>
CCC1=C(Cl)C(O)=CC=C1Cl

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DTXSID1074121

$$$$

     RDKit          2D

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M  END
> <smiles>
[Ni].[Ni].[Dy]

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DTXSID1065267

$$$$

     RDKit          2D

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> <smiles>
CCCCOC(=O)CC1=CC=CC=C1

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DTXSID9059541

$$$$

     RDKit          2D

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> <smiles>
CCCCB(CCCC)CCCC

> <DTXSID>
DTXSID9059543

$$$$

     RDKit          2D

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M  END
> <smiles>
COC1=CC=C(CC(C)=O)C=C1

> <DTXSID>
DTXSID9059545

$$$$

     RDKit          2D

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DTXSID8059550

$$$$

     RDKit          2D

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$$$$

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DTXSID5065277

$$$$

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[O-][N+](=O)C1=CC=C(SC2=CC=C(C=C2)[N+]([O-])=O)C=C1

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$$$$

     RDKit          2D

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> <smiles>
[Na+].[O-][Bi](=O)=O

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$$$$

     RDKit          2D

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DTXSID4065288

$$$$

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> <smiles>
[Ca++].CC1=C(NC(=O)CC(=O)CN=NC2=CC=C(C=C2[N+]([O-])=O)S([O-])(=O)=O)C=CC=C1.CC1=C(NC(=O)CC(=O)CN=NC2=C(C=C(C=C2)S([O-])(=O)=O)[N+]([O-])=O)C=CC=C1

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COC1=C(C=CC=C1)N=NC1=C2C=CC=CC2=CC=C1O

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     RDKit          2D

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OC(=O)CS(O)(=O)=O

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C1CCNC1

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> <smiles>
[Na+].[Fe+3].OC(=O)CN(CCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID0065305

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CCCCCCCC=C

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CC1(C)CC(CC(C)(C)N1)N(CCCCCCN(C=O)C1CC(C)(C)NC(C)(C)C1)C=O

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DTXSID9073094

$$$$

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
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C(CC1=CC=C(C=C1)C1=CC=CC=C1)OC1=C2C=CC=CC2=NC=N1

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DTXSID0073829

$$$$

     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
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CCOP(=S)(OCC)OCC

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DTXSID7059567

$$$$

     RDKit          2D

  9  7  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
NCCO.OC(=O)CS

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DTXSID7059569

$$$$

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
FC(F)(Cl)C(=O)C(F)(F)Cl

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DTXSID1073159

$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Na+].NC1=CC=C(C=C1)S(=O)(=O)[N-]C1=CC=CC=N1

> <DTXSID>
DTXSID6059570

$$$$

     RDKit          2D

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M  END
> <smiles>
[Zn++].OC1=CC=C(C=C1)S([O-])(=O)=O.OC1=CC=C(C=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID1059571

$$$$

     RDKit          2D

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OC(=O)CC[Ge](=O)O[Ge](=O)CCC(O)=O

> <DTXSID>
DTXSID9065316

$$$$

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCN1C(=O)C=CC1=O

> <DTXSID>
DTXSID1059573

$$$$

     RDKit          2D

 51 58  0  0  0  0  0  0  0  0999 V2000
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$$$$

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> <smiles>
NC1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)C2=CC=C(OC3=CC=C(N)C=C3)C=C2)C=C1

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DTXSID1065344

$$$$

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> <smiles>
NC1=CC2=C(C=CC=C2C(=C1)S(O)(=O)=O)S(O)(=O)=O

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DTXSID5059616

$$$$

     RDKit          2D

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> <smiles>
CC1=C(C=CC=C1)N=NC1=C2C=CC=CC2=CC=C1N

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DTXSID3074498

$$$$

     RDKit          2D

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O[Rb]

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DTXSID1061655

$$$$

     RDKit          2D

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> <smiles>
COP(=O)(OC)OC(=CBr)C1=C(Cl)C=C(Cl)C=C1

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DTXSID3074494

$$$$

     RDKit          2D

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ClC1=NC=C(CN2CCN=C2NN=O)C=C1

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DTXSID0073871

$$$$

     RDKit          2D

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[Na]OO[Na]

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DTXSID0061660

$$$$

     RDKit          2D

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M  END
> <smiles>
C=CNC=O

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DTXSID9065366

$$$$

     RDKit          2D

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M  END
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S=[Fe]

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DTXSID5061665

$$$$

     RDKit          2D

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M  END
> <smiles>
S=[Cu]

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DTXSID0061666

$$$$

     RDKit          2D

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> <smiles>
[Zn++].CC(=C)C([O-])=O.CC(=C)C([O-])=O

> <DTXSID>
DTXSID3065376

$$$$

     RDKit          2D

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> <smiles>
COC1=NC2=NC(N)=NN2C(OC)=C1

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DTXSID8074576

$$$$

     RDKit          2D

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> <smiles>
COC1=CC(=C(N)C=C1)S(O)(=O)=O

> <DTXSID>
DTXSID2065381

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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CCCC[Sn](CCCC)(CCCC)OS(C)(=O)=O

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$$$$

     RDKit          2D

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     RDKit          2D

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[Na+].[Na+].[Na+].[Na+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O1

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F[Ti](F)F

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  9  4  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.0490    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    4.5981    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    4.0490    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
M  CHG  8   1   1   2   1   3   1   4   1   5  -1   7  -1   8  -1   9  -1
M  END
> <smiles>
[Na+].[Na+].[Na+].[Na+].[O-][Si]([O-])([O-])[O-]

> <DTXSID>
DTXSID6065501

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
    4.6471   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
M  END
> <smiles>
CCO[Si](C)(C)CCl

> <DTXSID>
DTXSID0065515

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 Nd  0  0  0  0  0  3  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  RAD  1   2   2
M  END
> <smiles>
Br[Nd](Br)Br

> <DTXSID>
DTXSID4065527

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.5981   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 U   0  0  0  0  0  6  0  0  0  0  0  0
    0.3349    1.8991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
M  END
> <smiles>
F[U](F)(=O)=O

> <DTXSID>
DTXSID9065528

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 Tm  0  0  0  0  0  3  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <smiles>
Cl[Tm](Cl)Cl

> <DTXSID>
DTXSID4065529

$$$$

     RDKit          2D

 13  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0000    0.0000 Cr  0  0  0  0  0 15  0  0  0  0  0  0
    1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
M  CHG  8   1   3   2  -1   3   1   4  -1   6  -1   7   1   8  -1  10  -1
M  CHG  2  11   1  12  -1
M  END
> <smiles>
[Cr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID8065531

$$$$

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.7990   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -7.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 10  4  1  0
 16 11  1  0
 26 20  1  0
M  END
> <smiles>
CC(C)(C1=CC=C(O)C=C1)C1=CC(=CC=C1)C(C)(C)C1=CC=C(O)C=C1

> <DTXSID>
DTXSID7065548

$$$$

     RDKit          2D

  9  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Be  0  0  0  0  0 15  0  0  0  0  0  0
    3.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
M  CHG  7   1   2   2  -1   3   1   4  -1   6  -1   7   1   8  -1
M  END
> <smiles>
[Be++].[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID6065555

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  2  1  0
M  END
> <smiles>
CC1=C(NCCO)C=CC=C1

> <DTXSID>
DTXSID5059664

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  6  1  0
M  END
> <smiles>
CCCCCC1=C(O)C=CC=C1

> <DTXSID>
DTXSID0059665

$$$$

     RDKit          2D

 11  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.0490    0.0000 Ni  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
M  CHG  8   1   2   2  -1   3   3   4  -1   5  -1   6  -1   7  -1   8   3
M  CHG  3   9  -1  10  -1  11  -1
M  END
> <smiles>
[Ni++].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O

> <DTXSID>
DTXSID5065566

$$$$

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    2.5981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 10  2  1  0
 21 12  1  0
M  END
> <smiles>
BrC1=C(Br)C(Br)=C(C(Br)=C1Br)C1=C(Br)C(Br)=C(Br)C(Br)=C1Br

> <DTXSID>
DTXSID9065572

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 La  0  0  0  0  0  3  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <smiles>
F[La](F)F

> <DTXSID>
DTXSID2065591

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  RAD  1   2   2
M  END
> <smiles>
F[Nd](F)F

> <DTXSID>
DTXSID7065592

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[O-]C(=O)COC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID1075010

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=NC=CN1CC1=CC=CC=C1

> <DTXSID>
DTXSID4065604

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
F[Yb](F)F

> <DTXSID>
DTXSID3065613

$$$$

     RDKit          2D

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M  END
> <smiles>
[Ni++].NS([O-])(=O)=O.NS([O-])(=O)=O

> <DTXSID>
DTXSID2065622

$$$$

     RDKit          2D

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M  CHG  3   1   2   2  -1   5  -1
M  END
> <smiles>
[Ca++].[O-]N=O.[O-]N=O

> <DTXSID>
DTXSID6065634

$$$$

     RDKit          2D

 17 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Th+4].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID4065656

$$$$

     RDKit          2D

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M  END
> <smiles>
[O-][N+](=O)O[Zr](=O)O[N+]([O-])=O

> <DTXSID>
DTXSID9065659

$$$$

     RDKit          2D

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M  CHG  2   1   1   4  -1
M  END
> <smiles>
[Na+].NS([O-])(=O)=O

> <DTXSID>
DTXSID8065664

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[O-][Cr]([O-])(=O)=O

> <DTXSID>
DTXSID7065675

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC1=C(C)N=C(C)C=N1

> <DTXSID>
DTXSID7065679

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC(Cl)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID1065683

$$$$

     RDKit          2D

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> <smiles>
CC(C)CC(=O)OCCC1=CC=CC=C1

> <DTXSID>
DTXSID2059693

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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DTXSID2059699

$$$$

     RDKit          2D

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CCC1=CC(OC)=C(O)C(OC)=C1

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DTXSID5075072

$$$$

     RDKit          2D

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DTXSID4059704

$$$$

     RDKit          2D

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> <smiles>
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DTXSID9059707

$$$$

     RDKit          2D

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> <smiles>
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DTXSID8059718

$$$$

     RDKit          2D

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[Cu++].CC([O-])=O.CC([O-])=O

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DTXSID2059720

$$$$

     RDKit          2D

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C1CNCCN1.OC(=O)CCCCC(O)=O

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DTXSID2059724

$$$$

     RDKit          2D

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DTXSID3061683

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID7074791

$$$$

     RDKit          2D

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> <smiles>
[Na+].C1=CC=C(C=C1)[B-](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID2059728

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     RDKit          2D

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[Li+].[Li+].[O-][Cr]([O-])(=O)=O

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$$$$

     RDKit          2D

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> <smiles>
NN1C(=O)CSC1=S

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DTXSID7061691

$$$$

     RDKit          2D

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CC(=O)OC1=C(C=C(I)C=C1I)C(=O)NC1=CC=C(Cl)C=C1

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DTXSID1065766

$$$$

     RDKit          2D

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C[Ga](C)C

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$$$$

     RDKit          2D

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> <smiles>
[OH-].[OH-].[OH-].[OH-].[Zr+4]

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DTXSID5065774

$$$$

     RDKit          2D

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> <smiles>
CC1=C(OC2=CC=CN=N2)C=CC=C1

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DTXSID3074525

$$$$

     RDKit          2D

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> <smiles>
C[Si](C)(C)[Si](C)(C)C

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DTXSID2061698

$$$$

     RDKit          2D

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> <smiles>
[OH-].[OH-].[OH-].[La+3]

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DTXSID5065778

$$$$

     RDKit          2D

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> <smiles>
CC1=NNC=C1

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DTXSID3073260

$$$$

     RDKit          2D

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> <smiles>
CC(C)(CO)C1OCC2(CO1)COC(OC2)C(C)(C)CO

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID6061733

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OCCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

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DTXSID1059737

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     RDKit          2D

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[Na+].[Na+].[O-]C(=O)CCC([O-])=O

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DTXSID5059741

$$$$

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M  END
> <smiles>
CCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID5061746

$$$$

     RDKit          2D

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M  END
> <smiles>
N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N

> <DTXSID>
DTXSID5061748

$$$$

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC1=CC=C(SN2C(=O)C3=CC=CC=C3C2=O)C=C1

> <DTXSID>
DTXSID0073401

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[N-]1N=NC2=CC=CC=C12

> <DTXSID>
DTXSID4065868

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OC1=C(C=CC=C1F)[N+]([O-])=O

> <DTXSID>
DTXSID2075342

$$$$

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCO[Si](CCl)(OCC)OCC

> <DTXSID>
DTXSID3065871

$$$$

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CO[Si](CCCN=C=O)(OC)OC

> <DTXSID>
DTXSID2065882

$$$$

     RDKit          2D

 15 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Na+].[Na+].OC(=O)CN(CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID6065894

$$$$

     RDKit          2D

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M  END
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CC(C)(C)C1CCC(CC1)OC(=O)OOC(=O)OC1CCC(CC1)C(C)(C)C

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COCCCO

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

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C1CN(CCO1)SSSSN1CCOCC1

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$$$$

     RDKit          2D

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CC(C)(C)C1=CC=C2OC(=NC2=C1)C1=CC=C(C=CC2=CC=C(C=C2)C2=CC=CC=C2)C=C1

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DTXSID7066015

$$$$

     RDKit          2D

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> <smiles>
ClCCS(Cl)(=O)=O

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DTXSID5061825

$$$$

     RDKit          2D

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O=[Cr](=O)(O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID4061830

$$$$

     RDKit          2D

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O=C1C2=CC=CC=C2C2=CC=C3SC4=CC=CC=C4C4=CC=C1C2=C34

> <DTXSID>
DTXSID0066032

$$$$

     RDKit          2D

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CNC(=O)ON=C1SCCS1

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DTXSID5075105

$$$$

     RDKit          2D

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> <smiles>
O=S1(=O)CCCCO1

> <DTXSID>
DTXSID4061836

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

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     RDKit          2D

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$$$$

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> <smiles>
NC(=O)C1=C(F)C=CC=C1F

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DTXSID4073417

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)OP(=O)OC(C)C

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DTXSID7061988

$$$$

     RDKit          2D

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> <smiles>
CC(C)C[Si](Cl)(Cl)Cl

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DTXSID0066329

$$$$

     RDKit          2D

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> <smiles>
CCO[Si](C)(C)C1=CC=CC=C1

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DTXSID0062000

$$$$

     RDKit          2D

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> <smiles>
CO[Si](C)(C)C

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DTXSID5062001

$$$$

     RDKit          2D

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> <smiles>
C=CCOC=O

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DTXSID4062016

$$$$

     RDKit          2D

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> <smiles>
CC(CO)(CO)C=O

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DTXSID4066381

$$$$

     RDKit          2D

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> <smiles>
O[Fe]O

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DTXSID8066393

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)CN=C=O

> <DTXSID>
DTXSID4075293

$$$$

     RDKit          2D

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> <smiles>
CCCP(=O)(OC)OC

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DTXSID0066406

$$$$

     RDKit          2D

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> <smiles>
CCSC(SCC)=C(C#N)C#N

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DTXSID3073420

$$$$

     RDKit          2D

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> <smiles>
CCOP(=O)(OCC)SC=C(Cl)Cl

> <DTXSID>
DTXSID5075155

$$$$

     RDKit          2D

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CC(=O)OC1=CC=C(C=C1)C1(C(=O)N(C(C)=O)C2=C1C=CC=C2)C1=CC=C(OC(C)=O)C=C1

> <DTXSID>
DTXSID2066434

$$$$

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     RDKit          2D

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> <smiles>
CC(=C)C(=O)OCCCl

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DTXSID6062042

$$$$

     RDKit          2D

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DTXSID1062043

$$$$

     RDKit          2D

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C1=CC=C2C(=C1)C=C1C=CC3=CC4=CC=CC=C4C4=CC=C2C1=C34

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DTXSID9059751

$$$$

     RDKit          2D

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C1=CC=C2C(=C1)C=C1C=CC3=C4C(C=CC2=C14)=CC1=CC=CC=C31

> <DTXSID>
DTXSID4059752

$$$$

     RDKit          2D

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CC(=O)C(C)=CC1=CC=CC=C1

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DTXSID0062050

$$$$

     RDKit          2D

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> <smiles>
CC[Sn](CC)(CC)OC(C)=O

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DTXSID1073280

$$$$

     RDKit          2D

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CCCCCCOC(=O)C=CC

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DTXSID5066455

$$$$

     RDKit          2D

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$$$$

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DTXSID0066456

$$$$

     RDKit          2D

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[Zn++].[Zn++].[Zn++].[O-]P([O-])([S-])=S.[O-]P([O-])([S-])=S

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DTXSID9066463

$$$$

     RDKit          2D

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CC(=O)OCCN(CCOC(C)=O)C1=CC=CC=C1

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DTXSID8066472

$$$$

     RDKit          2D

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CC1=C(Cl)C=CC(Cl)=C1

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DTXSID2066484

$$$$

     RDKit          2D

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DTXSID9059755

$$$$

     RDKit          2D

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OC1=C(Cl)C=C(Br)C(Cl)=C1

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DTXSID3062073

$$$$

     RDKit          2D

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CC1=C(C=C(N)C=C1[N+]([O-])=O)[N+]([O-])=O

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DTXSID8074312

$$$$

     RDKit          2D

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DTXSID8062076

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].OS(=O)(=O)C1=CC2=CC(=CC(=C2C=C1)S([O-])(=O)=O)S(O)(=O)=O

> <DTXSID>
DTXSID6066494

$$$$

     RDKit          2D

  4  2  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Li+].[N-]=[N+]=[N-]

> <DTXSID>
DTXSID8066509

$$$$

     RDKit          2D

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> <smiles>
CC1=NN(N=C1C1=CC=CC=C1)C1=CC=C2C=C(C(=O)OC2=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID7066514

$$$$

     RDKit          2D

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M  END
> <smiles>
NC(=O)C1=CC=C(Cl)C(N)=C1

> <DTXSID>
DTXSID2066517

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)(C)C1=CC(C(O)=O)=C(O)C(=C1)C(C)(C)C

> <DTXSID>
DTXSID2066519

$$$$

     RDKit          2D

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> <smiles>
NC1=CC(Cl)=C(N)C=C1Cl

> <DTXSID>
DTXSID8066557

$$$$

     RDKit          2D

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> <smiles>
CCCCNCCC

> <DTXSID>
DTXSID7066566

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].CC(=O)NC1=CC2=C(O)C(N=NC3=CC=C(C=C3)S(=O)(=O)CCOS([O-])(=O)=O)=C(C=C2C=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID5066586

$$$$

     RDKit          2D

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> <smiles>
CCOC(CBr)OCC

> <DTXSID>
DTXSID2062111

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CC1=CC(=CC(C)=C1O)S(O)(=O)=O

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DTXSID2073433

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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DTXSID9066837

$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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DTXSID2074954

$$$$

     RDKit          2D

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DTXSID3062362

$$$$

     RDKit          2D

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> <smiles>
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DTXSID8062365

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=C(O)N=C(O)N=C1

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DTXSID1066942

$$$$

     RDKit          2D

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> <smiles>
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DTXSID1066944

$$$$

     RDKit          2D

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> <smiles>
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DTXSID2062373

$$$$

     RDKit          2D

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DTXSID1062380

$$$$

     RDKit          2D

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DTXSID4066967

$$$$

     RDKit          2D

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DTXSID2062400

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID7062401

$$$$

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ClN(Cl)C1=NC(=NC(=N1)N(Cl)Cl)N(Cl)Cl

> <DTXSID>
DTXSID6062410

$$$$

     RDKit          2D

 44 46  0  0  0  0  0  0  0  0999 V2000
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   10.2500    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -19.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
  5 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 36 41  1  0
 41 42  1  0
 41 43  2  0
 41 44  2  0
 40  4  1  0
 13  8  1  0
 19 14  1  0
 31 22  1  0
 38 32  1  0
M  CHG  4   1   1   2   1  26  -1  42  -1
M  END
> <smiles>
[Na+].[Na+].NC1=C(N=NC2=CC=C(C=C2)C2=CC=C(C=C2)N=NC2=CC(C([O-])=O)=C(O)C=C2)C2=C(O)C=C(C=C2C=C1)S([O-])(=O)=O

> <DTXSID>
DTXSID6062414

$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
M  END
> <smiles>
NCCCCCC#N

> <DTXSID>
DTXSID6062416

$$$$

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 11  5  1  0
M  END
> <smiles>
CC1=CC=C2C=CC(=O)OC2=C1

> <DTXSID>
DTXSID0062424

$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    5.2500    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  1  0
 14 16  2  0
 11  6  1  0
M  CHG  2  14   1  15  -1
M  END
> <smiles>
CC(C)(CNC1=CC=C(C=C1)N=O)[N+]([O-])=O

> <DTXSID>
DTXSID6066993

$$$$

     RDKit          2D

 58 61  0  0  0  0  0  0  0  0999 V2000
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   -9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  2  0
 19 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 39 42  2  0
 13 43  1  0
 43 44  2  0
 12 45  1  0
 45 46  1  0
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 45 48  2  0
  8 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
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 53 54  1  0
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 50 58  2  0
 58  6  1  0
 44 10  1  0
 57 52  1  0
 38 16  1  0
 36 21  1  0
 30 25  1  0
M  CHG  4   1   1   2   1  40  -1  46  -1
M  END
> <smiles>
[Na+].[Na+].CCNC1=NC(NC2=CC(=C(C=CC3=CC=C(NC4=NC(NC5=CC=CC=C5)=NC(NCC)=N4)C=C3S([O-])(=O)=O)C=C2)S([O-])(=O)=O)=NC(NC2=CC=CC=C2)=N1

> <DTXSID>
DTXSID0067000

$$$$

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0
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     RDKit          2D

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> <smiles>
[Na+].[Na+].[O-]S(=O)(=O)C1=CC(N2N=C3C=CC4=CC(=CC=C4C3=N2)S([O-])(=O)=O)=C(C=CC2=CC=CC=C2)C=C1

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DTXSID8059766

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DTXSID1062548

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     RDKit          2D

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DTXSID5067182

$$$$

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> <smiles>
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DTXSID9062560

$$$$

     RDKit          2D

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$$$$

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CCCC[Sn](CCCC)(CCCC)SCC(=O)OCCCCCC(C)C

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DTXSID5073454

$$$$

     RDKit          2D

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OCCN1CNC(=S)NC1

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DTXSID5073456

$$$$

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$$$$

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     RDKit          2D

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     RDKit          2D

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> <smiles>
COC(=O)[C@H](C)O

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$$$$

     RDKit          2D

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CCC(C)C1=C(OC(C)=O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

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$$$$

     RDKit          2D

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> <smiles>
CC1=NC2=CC=CC=C2[Se]1

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DTXSID3062653

$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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C[Si](C)(C)Br

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$$$$

     RDKit          2D

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CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1

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$$$$

     RDKit          2D

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COC1=C(N)C2=C(C(N)=C1)C(=O)C1=CC=CC=C1C2=O

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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N1C=CC=N1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
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$$$$

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> <smiles>
ClC1=C(C=CC=C1)S(Cl)(=O)=O

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DTXSID3074731

$$$$

     RDKit          2D

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> <smiles>
CC(C)OCCCN

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DTXSID9062699

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=CC(=C1)N=C=O

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DTXSID1062702

$$$$

     RDKit          2D

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> <smiles>
C1CCCCCCC1

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DTXSID9075377

$$$$

     RDKit          2D

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> <smiles>
C1COCCOCCOCCO1

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DTXSID6059780

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)CN=C=O

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DTXSID3062738

$$$$

     RDKit          2D

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CC(C)(N)C#C

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DTXSID1062752

$$$$

     RDKit          2D

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> <smiles>
CC(C)NC(=S)NC(C)C

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DTXSID1062756

$$$$

     RDKit          2D

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OCC(CO)(CO)NCCCS(O)(=O)=O

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DTXSID3067528

$$$$

     RDKit          2D

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> <smiles>
CNC1=NC(Cl)=NC(NC(C)C)=N1

> <DTXSID>
DTXSID9062774

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)CC#N

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DTXSID8062781

$$$$

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[O-][N+](=O)C1=CNC=N1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID2067581

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     RDKit          2D

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NC1=CC=CC=C1.[O-][N+](=O)C1=CC(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O

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DTXSID3074997

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     RDKit          2D

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$$$$

     RDKit          2D

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CCOP(=O)(OCC)OC=CCl

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DTXSID3075385

$$$$

     RDKit          2D

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CS(=O)(=O)C1=CC=CC=C1

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DTXSID1075228

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCCC1=CC=C(OCC(O)=O)C=C1

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DTXSID4062850

$$$$

     RDKit          2D

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> <smiles>
ONC(=O)NC1=CC(Cl)=C(Cl)C=C1

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DTXSID8067602

$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC(C#N)=C(C=C1)C#N

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CC(Cl)(Cl)CCl

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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COC(=O)CCBr

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$$$$

     RDKit          2D

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ClNCl

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$$$$

     RDKit          2D

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DTXSID7073143

$$$$

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 23 24  1  0
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 18 13  1  0
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> <smiles>
OC(=O)C1=C(C=CC=C1)[N+]([O-])=O.C1CCC(CC1)NC1CCCCC1

> <DTXSID>
DTXSID2073144

$$$$

     RDKit          2D

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 16 11  1  0
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> <smiles>
[NH3+]C1CCCCC1.[O-]C(=O)C1=CC=C(C=C1)[N+]([O-])=O

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DTXSID7073145

$$$$

     RDKit          2D

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OC1=C(C=CC=C1)C1=NC2=CC=CC=C2S1

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DTXSID6063018

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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[K+].[Se-]C#N

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
ClP(Cl)OC1=CC=CC=C1

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DTXSID5063021

$$$$

     RDKit          2D

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CCCCCCCCCCCC(=O)OCCCCCC

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$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC=C(NC2=NN(C(=O)C2)C2=C(Cl)C=C(Cl)C=C2Cl)C=C1

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$$$$

     RDKit          2D

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CC(C)C(=O)OOC(=O)C(C)C

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$$$$

     RDKit          2D

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FC1=C(F)C(F)=C(Cl)C(F)=C1F

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$$$$

     RDKit          2D

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CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

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DTXSID0067848

$$$$

     RDKit          2D

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CC(C)(C)OOC(C)(C)C1=CC=CC=C1

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DTXSID9063039

$$$$

     RDKit          2D

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> <smiles>
[O-][N+]1=C2C(=NO1)C1=[N+]([O-])ON=C1C1=[N+]([O-])ON=C21

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DTXSID8063046

$$$$

     RDKit          2D

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> <smiles>
[Na+].NCCNCCS([O-])(=O)=O

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DTXSID3067869

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1

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DTXSID2073481

$$$$

     RDKit          2D

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> <smiles>
CCO[Si](OCC)(OCC)N(CC)CC

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DTXSID3074577

$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC(C)CCC(C)(C)C

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DTXSID0073326

$$$$

     RDKit          2D

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[Na+].[Na+].[O-]C(=O)COCC([O-])=O

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DTXSID7067902

$$$$

     RDKit          2D

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FC(F)=O

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DTXSID7059858

$$$$

     RDKit          2D

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> <smiles>
CC(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID1063069

$$$$

     RDKit          2D

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$$$$

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M  END
> <smiles>
FCC(Cl)=O

> <DTXSID>
DTXSID4059885

$$$$

     RDKit          2D

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M  END
> <smiles>
COC(F)=C(C(F)(F)F)C(F)(F)F

> <DTXSID>
DTXSID5073167

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)(C)C1=CC2=C(CCC2(C)C)C=C1

> <DTXSID>
DTXSID8063098

$$$$

     RDKit          2D

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M  END
> <smiles>
FC1=CC(F)=C(F)C(F)=C1F

> <DTXSID>
DTXSID8059893

$$$$

     RDKit          2D

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M  END
> <smiles>
F.CCCCCCCCC=CCCCCCCCCN

> <DTXSID>
DTXSID7073484

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
NC1=CC(=CC(N)=C1)C(F)(F)F

> <DTXSID>
DTXSID4073170

$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC(=C)C(=O)OCCC1=CC=CC=C1

> <DTXSID>
DTXSID7063134

$$$$

     RDKit          2D

 13  8  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Pb++].[Pb++].[Pb++].[O-][As]([O-])([O-])=O.[O-][As]([O-])([O-])=O

> <DTXSID>
DTXSID9074274

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC1=CC=C(S1)C=O

> <DTXSID>
DTXSID2068004

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1=CC2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2

> <DTXSID>
DTXSID6063143

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].[O-]C(=O)\C=C/C([O-])=O

> <DTXSID>
DTXSID5059901

$$$$

     RDKit          2D

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OCCF

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$$$$

     RDKit          2D

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> <smiles>
C=CCCCCC=C

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DTXSID6063147

$$$$

     RDKit          2D

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NCCCCCCCCN

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DTXSID9073173

$$$$

     RDKit          2D

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> <smiles>
CC(=C)CC(C)=O

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DTXSID4073966

$$$$

     RDKit          2D

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> <smiles>
OCC(F)(F)C(F)(F)C(F)(F)F

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DTXSID4059914

$$$$

     RDKit          2D

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OC(=O)C(F)(F)C(F)(F)C(F)(F)F

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DTXSID4059916

$$$$

     RDKit          2D

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COC1(C)CCCCCCCCCCC1

> <DTXSID>
DTXSID4068034

$$$$

     RDKit          2D

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ClC(=O)OC1=C2C=CC=CC2=CC=C1

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DTXSID3063170

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID3059923

$$$$

     RDKit          2D

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OCC(F)(F)C(F)(F)C(F)(F)CO

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DTXSID3059927

$$$$

     RDKit          2D

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NC1=NC(N)=NC(N)=N1.O=C1NC(=O)NC(=O)N1

> <DTXSID>
DTXSID3068043

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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COCCO[Si](CCCl)(OCCOC)OCCOC

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     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC(=C(NC2=NC(NC3=C(C=C(C=C3[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)=C(C=C2[N+]([O-])=O)[N+]([O-])=O)C(=C1)[N+]([O-])=O)[N+]([O-])=O

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$$$$

     RDKit          2D

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OC(=O)C(F)F

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DTXSID2059932

$$$$

     RDKit          2D

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DTXSID4073176

$$$$

     RDKit          2D

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FC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F

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$$$$

     RDKit          2D

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> <smiles>
COC1=CN=C(C)S1

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$$$$

     RDKit          2D

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DTXSID4074144

$$$$

     RDKit          2D

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> <smiles>
CC(C)([N+]([O-])=O)C(C)(C)[N+]([O-])=O

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DTXSID4063248

$$$$

     RDKit          2D

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> <smiles>
ClP(Cl)(Cl)=S

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DTXSID3063253

$$$$

     RDKit          2D

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> <smiles>
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DTXSID4073334

$$$$

     RDKit          2D

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> <smiles>
[Na+].CCCCCCCCCCCCCCC(C(=O)OC)S([O-])(=O)=O

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DTXSID7063265

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=CC(=CC=C1)C(F)(F)F

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DTXSID1059949

$$$$

     RDKit          2D

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> <smiles>
CCOCC=C(C)CCC=C(C)C

> <DTXSID>
DTXSID1068223

$$$$

     RDKit          2D

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M  END
> <smiles>
OC1=C(F)C=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID7075393

$$$$

     RDKit          2D

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> <smiles>
ClC=C[As](Cl)C=CCl

> <DTXSID>
DTXSID2074794

$$$$

     RDKit          2D

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> <smiles>
ClC=C[As](C=CCl)C=CCl

> <DTXSID>
DTXSID7074795

$$$$

     RDKit          2D

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> <smiles>
ClC(=O)C1=CC=CC(=C1)S(Cl)(=O)=O

> <DTXSID>
DTXSID6063278

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C2C(=O)OC(=O)C3=C2C1=CC=C3

> <DTXSID>
DTXSID1063279

$$$$

     RDKit          2D

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DTXSID7074248

$$$$

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NCCN(CCN)CCN

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DTXSID4063296

$$$$

     RDKit          2D

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[Li+].CC(C)[N-]C(C)C

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DTXSID6063305

$$$$

     RDKit          2D

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OCCS(=O)(=O)CS(=O)(=O)CCO

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DTXSID0068282

$$$$

     RDKit          2D

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CNC.CN(C)C(O)=O

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DTXSID8073974

$$$$

     RDKit          2D

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CCCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N

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DTXSID6068307

$$$$

     RDKit          2D

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DTXSID9063320

$$$$

     RDKit          2D

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[Na+].[O-]S(=O)(=O)C1=CC=C(NC2=NC(Cl)=NC(Cl)=N2)C=C1

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DTXSID4063325

$$$$

     RDKit          2D

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OC#N

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DTXSID3074812

$$$$

     RDKit          2D

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C[Si](C)(C)F

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DTXSID5059959

$$$$

     RDKit          2D

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COS(F)(=O)=O

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DTXSID8073180

$$$$

     RDKit          2D

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OC(O)C(F)(F)F

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DTXSID4059964

$$$$

     RDKit          2D

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> <smiles>
FC(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

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DTXSID3073181

$$$$

     RDKit          2D

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CCCCCCCC(=O)OCC=C

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$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC=C2C=CC3=CC=C(C4=CC=C1C2=C34)[N+]([O-])=O

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DTXSID2073514

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC

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DTXSID3059977

$$$$

     RDKit          2D

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> <smiles>
COCOC1CCCCCCCCCCC1

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DTXSID4068408

$$$$

     RDKit          2D

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> <smiles>
CCC1=CC=C(C=C1)[N+]([O-])=CC1=CC=CC=C1

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DTXSID7073515

$$$$

     RDKit          2D

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> <smiles>
CO[Si](CCC(F)(F)F)(OC)OC

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DTXSID2059984

$$$$

     RDKit          2D

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> <smiles>
CCCCCC(=O)NO

> <DTXSID>
DTXSID9063405

$$$$

     RDKit          2D

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[NH3+]CCO.[O-]C(=O)C1=CC=CC=C1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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BrCC1OCCO1

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$$$$

     RDKit          2D

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COC(OC)C=CC1=CC=CC=C1

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID1063487

$$$$

     RDKit          2D

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$$$$

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DTXSID9063530

$$$$

     RDKit          2D

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$$$$

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COC(=O)C1CCCCC1

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DTXSID9074303

$$$$

     RDKit          2D

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OC(=O)C1(O)C2=C(C=CC=C2)C2=C1C=CC=C2

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DTXSID0075029

$$$$

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CN(CCCCCC(O)=O)S(=O)(=O)C1=CC=CC=C1

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$$$$

     RDKit          2D

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OC(=O)C#C

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$$$$

     RDKit          2D

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NC(=O)C(N)=O

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$$$$

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M  END
> <smiles>
CNS(=O)(=O)C1=C(C)C=C(N)C(OC)=C1

> <DTXSID>
DTXSID0068496

$$$$

     RDKit          2D

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> <smiles>
Cl.Cl.Cl.Cl.NCCNCCNCCN

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DTXSID5063657

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1OCCO1

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DTXSID7060095

$$$$

     RDKit          2D

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> <smiles>
CC1=C(O)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O

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DTXSID2075423

$$$$

     RDKit          2D

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> <smiles>
CNS(=O)(=O)C1=C(OC)C=C(N)C(OC)=C1

> <DTXSID>
DTXSID2068507

$$$$

     RDKit          2D

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M  END
> <smiles>
OS([O-])(=O)=O.[I+](C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID6068511

$$$$

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
FC(Cl)(Cl)C1=CC=CC=C1

> <DTXSID>
DTXSID7060099

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[Na+].[CH-]1C=CC=C1

> <DTXSID>
DTXSID9063665

$$$$

     RDKit          2D

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> <smiles>
Cl.NC(N)=N

> <DTXSID>
DTXSID7058757

$$$$

     RDKit          2D

  7  7  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
O=C1CNC(=S)N1

> <DTXSID>
DTXSID2060121

$$$$

     RDKit          2D

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> <smiles>
NCCCN1C=CN=C1

> <DTXSID>
DTXSID7063685

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(O)=CC(O)=C1

> <DTXSID>
DTXSID2060123

$$$$

     RDKit          2D

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> <smiles>
O=C1CC(=O)NC(=S)N1

> <DTXSID>
DTXSID7060124

$$$$

     RDKit          2D

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O1[Si](O[Si](O[Si]1(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

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$$$$

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[Na+].CCN(CC)C1=CC=CC(=C1)S([O-])(=O)=O

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DTXSID8063709

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CC(C)CCl

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DTXSID4060153

$$$$

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CC(C)CS

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$$$$

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[Fe++].[O-]C(=O)C([O-])=O

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$$$$

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> <smiles>
CCCCN(CCCC)C(=O)SCC1=CC=CC=C1

> <DTXSID>
DTXSID5073533

$$$$

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> <smiles>
CNS(=O)(=O)C1=CC(OC)=C(C=C1C)N=NC1=C2C=CC=CC2=CC(C(=O)NC2=CC=C3NC(=O)NC3=C2)=C1O

> <DTXSID>
DTXSID2068686

$$$$

     RDKit          2D

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> <smiles>
CCC(C)(C)C1=CC(=C(OCCCCN)C=C1)C(C)(C)CC

> <DTXSID>
DTXSID6068692

$$$$

     RDKit          2D

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C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1

> <DTXSID>
DTXSID7073149

$$$$

     RDKit          2D

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> <smiles>
CCOP(=S)(OCC)OC1=CC(C)=C(SC)C(C)=C1

> <DTXSID>
DTXSID3075335

$$$$

     RDKit          2D

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CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)C(C)=O)[N+]([O-])=O

> <DTXSID>
DTXSID7068710

$$$$

     RDKit          2D

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DTXSID4068747

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CCCCCCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N

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DTXSID9068748

$$$$

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DTXSID0073534

$$$$

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CNC1=NC(C)=NC(OC)=N1

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DTXSID3073345

$$$$

     RDKit          2D

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CC(=O)NC1=C(CCNC(=O)C2=CC=C3C=CC=CC3=C2O)C=CC=C1

> <DTXSID>
DTXSID9063742

$$$$

     RDKit          2D

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ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID7074165

$$$$

     RDKit          2D

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CCCCCCCCC1=CC=C(C=C1)C1=CC=C(C=C1)C#N

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$$$$

     RDKit          2D

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CCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N

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$$$$

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CCCCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N

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$$$$

     RDKit          2D

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> <smiles>
COC=CC=C(C#N)C#N

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DTXSID4068793

$$$$

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CC1(C)CC(O)CC(C)(C)N1CCO

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DTXSID4068795

$$$$

     RDKit          2D

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CCCCCCCCCCCCOCCOCCOCCOCCO

> <DTXSID>
DTXSID3063752

$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

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CC1=CC(CC2=CC(C)=C(O)C(C)=C2)=CC(C)=C1O

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID4069000

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C(=O)OC

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$$$$

     RDKit          2D

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CC1=CC=CS1

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DTXSID3060291

$$$$

     RDKit          2D

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ICC=C

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DTXSID5060302

$$$$

     RDKit          2D

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CSC#N

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

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DTXSID4063951

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CC1(C)CO1

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DTXSID7060330

$$$$

     RDKit          2D

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> <smiles>
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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CC(Cl)=CCl

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$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)CBr

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$$$$

     RDKit          2D

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$$$$

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CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC

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$$$$

     RDKit          2D

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DTXSID5069128

$$$$

     RDKit          2D

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> <smiles>
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DTXSID7063978

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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FS(F)(F)(F)(F)S(F)(F)(F)(F)F

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DTXSID2073356

$$$$

     RDKit          2D

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> <smiles>
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DTXSID6074257

$$$$

     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

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> <smiles>
O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)=CC=C1

> <DTXSID>
DTXSID8069197

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(C)=C(Br)C(C)=C1

> <DTXSID>
DTXSID4060363

$$$$

     RDKit          2D

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COC(=O)CCCCCCCC=CC

> <DTXSID>
DTXSID5063998

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC(=C(NC2=C(Br)C=C(Br)C=C2Br)C(=C1)C(F)(F)F)[N+]([O-])=O

> <DTXSID>
DTXSID7073567

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC=C2C=CC=CC2=C1

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DTXSID2073198

$$$$

     RDKit          2D

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FC(F)(F)C1=CC=C(NN=C(N=NC2=CC=C(C=C2)C(F)(F)F)C#N)C=C1

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$$$$

     RDKit          2D

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OC1=CC2=CC(O)=CC=C2C=C1

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$$$$

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$$$$

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[K+].[K+].[O-]C(=O)C([O-])=O

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$$$$

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

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$$$$

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> <smiles>
N#C[Hg]C#N

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$$$$

     RDKit          2D

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> <smiles>
CCCCCC(C)C

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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> <smiles>
CCCCCC=C

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$$$$

     RDKit          2D

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> <smiles>
CCCCOC=O

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DTXSID2060468

$$$$

     RDKit          2D

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> <smiles>
[Hg++].[S-]C#N.[S-]C#N

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DTXSID7060469

$$$$

     RDKit          2D

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> <smiles>
C=CCSCC=C

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DTXSID6060470

$$$$

     RDKit          2D

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CF

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DTXSID6060474

$$$$

     RDKit          2D

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NC=C

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DTXSID2075053

$$$$

     RDKit          2D

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C[Se]C

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DTXSID6074752

$$$$

     RDKit          2D

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C[Te]C

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DTXSID1060477

$$$$

     RDKit          2D

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> <smiles>
CC[Ge](CC)(CC)CC

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$$$$

     RDKit          2D

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N.O.OC(=O)C(O)=O

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$$$$

     RDKit          2D

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> <smiles>
CC[As](Cl)Cl

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$$$$

     RDKit          2D

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CC(=O)CBr

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DTXSID6060507

$$$$

     RDKit          2D

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> <smiles>
CO[N+]([O-])=O

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DTXSID4073205

$$$$

     RDKit          2D

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DTXSID0060513

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C(=O)CC#N

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DTXSID6069375

$$$$

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Cl.NCC(O)=O

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DTXSID7064079

$$$$

     RDKit          2D

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> <smiles>
N#CC(C#N)=C1SCS1

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DTXSID7073359

$$$$

     RDKit          2D

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> <smiles>
CCOCN(C(=O)CO)C1=C(CC)C=CC=C1C

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DTXSID6073576

$$$$

     RDKit          2D

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> <smiles>
O.O.O.O.[Ni++].CC([O-])=O.CC([O-])=O

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DTXSID9075458

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=C(F)C(F)=C(F)C(F)=C1F

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DTXSID4060527

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].[Na+].OC1=C(C=C(C=C1)N=NC1=CC=C(C=C1)S([O-])(=O)=O)C([O-])=O

> <DTXSID>
DTXSID0064098

$$$$

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DTXSID4073207

$$$$

     RDKit          2D

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[Ta+5].CC[O-].CC[O-].CC[O-].CC[O-].CC[O-]

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DTXSID7064104

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

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> <smiles>
CC(C)=CCCC(C)(C)O

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DTXSID2064109

$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
[Na+].OC1=C2C=CC=CC2=C(C=C1)S([O-])(=O)=O

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DTXSID6064113

$$$$

     RDKit          2D

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M  END
> <smiles>
OC1=C(C=CC(Cl)=C1)[N+]([O-])=O

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DTXSID7060596

$$$$

     RDKit          2D

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COC(=O)C1=CC=CO1

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DTXSID7060598

$$$$

     RDKit          2D

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BrC(Br)(Br)C1=NC2=CC=CC=C2C=C1

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DTXSID7060623

$$$$

     RDKit          2D

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M  END
> <smiles>
O.O.O.[Na+].CC([O-])=O

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DTXSID2073986

$$$$

     RDKit          2D

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     RDKit          2D

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> <smiles>
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$$$$

     RDKit          2D

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DTXSID0060640

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
O.O.OC(=O)C(O)=O

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$$$$

     RDKit          2D

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DTXSID8060660

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC=C(C=C1)C#N

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$$$$

     RDKit          2D

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> <smiles>
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DTXSID1060714

$$$$

     RDKit          2D

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[K+].[K+].[K+].OCCN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O

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DTXSID1069536

$$$$

     RDKit          2D

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DTXSID9060732

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 16 11  1  0
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M  END
> <smiles>
[Ba++].[O-]S(=O)(=O)C1=CC=C(NC2=CC=CC=C2)C=C1.[O-]S(=O)(=O)C1=CC=C(NC2=CC=CC=C2)C=C1

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DTXSID4064135

$$$$

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M  END
> <smiles>
S=C(NNC1=CC=CC=C1)NNC1=CC=CC=C1

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DTXSID8060743

$$$$

     RDKit          2D

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> <smiles>
OCCOCC1=CC=CC=C1

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$$$$

     RDKit          2D

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M  END
> <smiles>
N(C=NC1=CC=CC=C1)C1=CC=CC=C1

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DTXSID8060745

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(C=C1)N=C=O

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DTXSID2060755

$$$$

     RDKit          2D

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> <smiles>
N#CC1=CC=C(C=C1)C#N

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DTXSID1060768

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCOC(=O)CI

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DTXSID5060770

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)OC

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DTXSID6074592

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCCCCC(=O)OCCC

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DTXSID9060782

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C=CC(=O)OC

> <DTXSID>
DTXSID4060787

$$$$

     RDKit          2D

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ClCC#C

> <DTXSID>
DTXSID4060789

$$$$

     RDKit          2D

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> <smiles>
OCCI

> <DTXSID>
DTXSID3060792

$$$$

     RDKit          2D

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CC=CC(C)=O

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DTXSID0060800

$$$$

     RDKit          2D

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CCNC(N)=S

> <DTXSID>
DTXSID0060804

$$$$

     RDKit          2D

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> <smiles>
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$$$$

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> <smiles>
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$$$$

     RDKit          2D

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DTXSID2069573

$$$$

     RDKit          2D

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> <smiles>
CN1CCCCC1

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DTXSID8060822

$$$$

     RDKit          2D

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> <smiles>
CCCCCC(=O)OCCC

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DTXSID3060823

$$$$

     RDKit          2D

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> <smiles>
CCCCCC(=O)OCCCC

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DTXSID8060824

$$$$

     RDKit          2D

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> <smiles>
ClCCOC(Cl)=O

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DTXSID2060832

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCOC(N)=O

> <DTXSID>
DTXSID7060833

$$$$

     RDKit          2D

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> <smiles>
CCCO[N+]([O-])=O

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DTXSID2060834

$$$$

     RDKit          2D

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> <smiles>
CC[Hg]CC

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$$$$

     RDKit          2D

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> <smiles>
CC[Te]CC

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DTXSID1060843

$$$$

     RDKit          2D

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> <smiles>
CC(C)=NN=C(C)C

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DTXSID1060845

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CSC1=C(Cl)C=CC(Cl)=C1

> <DTXSID>
DTXSID3064194

$$$$

     RDKit          2D

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ClCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCl

> <DTXSID>
DTXSID1073367

$$$$

     RDKit          2D

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> <smiles>
CCCCCI

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$$$$

     RDKit          2D

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> <smiles>
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> <smiles>
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> <smiles>
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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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ClCCSCCOCCSCCCl

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$$$$

     RDKit          2D

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$$$$

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  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 19  6  1  0
 32 20  1  0
 15 10  1  0
 31 22  1  0
 30 25  1  0
M  CHG  2   1   1   2  -1
M  END
> <smiles>
[Na+].[O-]S(=O)(=O)C1=C(C=CC2=CC=CC=C2)C=CC(=C1)N1N=C2C=CC3=CC=CC=C3C2=N1

> <DTXSID>
DTXSID4064341

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 13 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
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 24 26  2  0
  4 27  1  0
 27 28  1  0
 27 29  1  0
M  CHG  8  10   1  11  -1  13   1  14  -1  21   1  22  -1  24   1  25  -1
M  END
> <smiles>
FN(F)C(COCC(F)(N(=O)=O)N(=O)=O)(COCC(F)(N(=O)=O)N(=O)=O)N(F)F

> <DTXSID>
DTXSID6070065

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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  4  5  2  3
  5  6  2  0
M  END
> <smiles>
COCN=C=O

> <DTXSID>
DTXSID6074839

$$$$

     RDKit          2D

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 33 34  1  0
 34 35  2  0
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 36 37  2  3
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 49 50  1  0
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 10  4  1  0
 18 13  1  0
 49 21  1  0
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 35 30  1  0
 45 38  1  0
M  CHG  4   1   1   2   1  52  -1  56  -1
M  END
> <smiles>
[Na+].[Na+].NC1=CC(N)=C(C=C1)N=NC1=CC=C(C=C1)N=NC1=C(C=C2C=C(C(N=NC3=CC=C(C=C3)N=NC3=C(N)C=C(N)C=C3)=C(O)C2=C1N)S([O-])(=O)=O)S([O-])(=O)=O

> <DTXSID>
DTXSID3064356

$$$$

     RDKit          2D

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> <smiles>
[K+].[K+].[K+].[K+].ClN1C(=O)[N-]C(=O)N(Cl)C1=O.ClN1C(=O)[N-]C(=O)N(Cl)C1=O.ClN1C(=O)[N-]C(=O)N(Cl)C1=O.ClN1C(=O)[N-]C(=O)N(Cl)C1=O.ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O

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DTXSID8070099

$$$$

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CCOC(CN)OCC

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$$$$

     RDKit          2D

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> <smiles>
CCCCCCC1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1

> <DTXSID>
DTXSID8074075

$$$$

     RDKit          2D

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> <smiles>
CC(C)CCC(O)=O

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DTXSID8060951

$$$$

     RDKit          2D

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NCCCCCCCCCCN

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DTXSID8060953

$$$$

     RDKit          2D

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> <smiles>
CC1=C(NC(=O)C2=C(O)C(N=NC3=C(C=C(Cl)C=C3)[N+]([O-])=O)=C3C=CC=CC3=C2)C=CC=C1

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DTXSID0064381

$$$$

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> <smiles>
CCS(=O)(=O)NC1=C(C)C=C(OC(=O)NC)C=C1C

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DTXSID9073593

$$$$

     RDKit          2D

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C1CCC(CC1)P(C1CCCCC1)C1=CC=CC=C1

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DTXSID0073372

$$$$

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Cl.CC1=C(O)C(C=O)=C(CO)C=N1

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DTXSID0058774

$$$$

     RDKit          2D

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DTXSID0070285

$$$$

     RDKit          2D

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> <smiles>
COC(=O)CNC[P@@](O)(=O)OC1=CC=CC=C1

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DTXSID4073598

$$$$

     RDKit          2D

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> <smiles>
FC1=CC(C#N)=C(C=C1)C#N

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DTXSID6073601

$$$$

     RDKit          2D

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> <smiles>
CC(=O)NNC1=CC=C(N)C=C1

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DTXSID0064414

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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OC1=CC=CC(=C1[N+]([O-])=O)[N+]([O-])=O

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DTXSID2075261

$$$$

     RDKit          2D

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> <smiles>
O=CC1=C2C=CC=CC2=CC=C1

> <DTXSID>
DTXSID5058775

$$$$

     RDKit          2D

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> <smiles>
ClC=C(Cl)C1=CC=CC=C1

> <DTXSID>
DTXSID8073132

$$$$

     RDKit          2D

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> <smiles>
C[Sn](C)(C)[Sn](C)(C)C

> <DTXSID>
DTXSID2073225

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(=CC(C)=C1)C(Cl)=O

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DTXSID4064420

$$$$

     RDKit          2D

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NC1=CC(Cl)=C(C=C1Cl)[N+]([O-])=O

> <DTXSID>
DTXSID9064425

$$$$

     RDKit          2D

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     RDKit          2D

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> <smiles>
CC(C)=CCCC(C)=CC1OCCO1

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DTXSID4070459

$$$$

     RDKit          2D

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DTXSID3070462

$$$$

     RDKit          2D

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DTXSID3070468

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(C)=NN1

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DTXSID5058777

$$$$

     RDKit          2D

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DTXSID0058778

$$$$

     RDKit          2D

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DTXSID6070485

$$$$

     RDKit          2D

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> <smiles>
FC1=NC(F)=NC(F)=N1

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DTXSID6060975

$$$$

     RDKit          2D

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DTXSID1060978

$$$$

     RDKit          2D

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M  END
> <smiles>
CP(Cl)(Cl)=O

> <DTXSID>
DTXSID6060979

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  2  4  1  0
  2  5  2  0
M  END
> <smiles>
CP(Cl)(Cl)=S

> <DTXSID>
DTXSID9074270

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  2  0
M  END
> <smiles>
CP(F)(F)=O

> <DTXSID>
DTXSID5060980

$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCCC1=CC(OC)=C(O)C(OC)=C1

> <DTXSID>
DTXSID6075067

$$$$

     RDKit          2D

 33 32  0  0  0  0  0  0  0  0999 V2000
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  2  4  2  3
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M  END
> <smiles>
CC(C)=CCCC(C)=CCOC(CCCCCCCCC=C)OCC=C(C)CCC=C(C)C

> <DTXSID>
DTXSID4070584

$$$$

     RDKit          2D

 15 12  0  0  0  0  0  0  0  0999 V2000
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 13 15  2  0
M  CHG  3   2   2  10  -1  14  -1
M  END
> <smiles>
N.[Zn++].OC(=O)CN(CC([O-])=O)CC([O-])=O

> <DTXSID>
DTXSID1070981

$$$$

     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OS(O)(=O)=O.COC1=CC(N)=C(C)C=C1N(C)C

> <DTXSID>
DTXSID6073607

$$$$

     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
COC1=C(C=C(C=C1)C(=O)NC1=CC=CC=C1)N=NC1=C2C=CC=CC2=CC(C(=O)NC2=C(C)C=CC(Cl)=C2)=C1O

> <DTXSID>
DTXSID8071300

$$$$

     RDKit          2D

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DTXSID3071987

$$$$

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> <smiles>
CCCCOCCC#N

> <DTXSID>
DTXSID8064519

$$$$

     RDKit          2D

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> <smiles>
Cl[As](Cl)C1=CC=CC=C1

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DTXSID7061011

$$$$

     RDKit          2D

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> <smiles>
FB(F)F.NCC1=CC=CC=C1

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DTXSID2061016

$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(C)C=C1NC(C)=O

> <DTXSID>
DTXSID7064522

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1

> <DTXSID>
DTXSID6074205

$$$$

     RDKit          2D

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> <smiles>
[Zn++].CCCCOP([S-])(=S)OCCCC.CCCCOP([S-])(=S)OCCCC

> <DTXSID>
DTXSID0064541

$$$$

     RDKit          2D

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> <smiles>
OC1=C(C=C2C=CC=CC2=C1N=NC1=C(Cl)C=CC(Cl)=C1)C(=O)NC1=CC=C2NC(=O)NC2=C1

> <DTXSID>
DTXSID5064542

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <smiles>
CCC1(CC)COC(=O)NC1=O

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DTXSID0061032

$$$$

     RDKit          2D

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DTXSID6074209

$$$$

     RDKit          2D

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FC1(F)C(Cl)=C(Cl)C(F)(F)C1(F)F

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DTXSID0061038

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID4072154

$$$$

     RDKit          2D

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OC1=CC=C2C=CC=CC2=C1C=O

> <DTXSID>
DTXSID9061041

$$$$

     RDKit          2D

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> <smiles>
CCN(C(C)C)C(C)C

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DTXSID8064561

$$$$

     RDKit          2D

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O=C(NC1=CC=C(C=C1)C#N)OC1=CC=CC=C1

> <DTXSID>
DTXSID2072251

$$$$

     RDKit          2D

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DTXSID2072257

$$$$

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OC1=CC=CC(OC2=CC=CC=C2)=C1

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DTXSID9061047

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DTXSID7064576

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     RDKit          2D

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CCOC(=O)CCSP(=S)(OC(C)C)OC(C)C

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DTXSID7072416

$$$$

     RDKit          2D

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CCOP(=O)(OCC)OC=C(Cl)Cl

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DTXSID8075170

$$$$

     RDKit          2D

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DTXSID5072482

$$$$

     RDKit          2D

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$$$$

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CC(C)CCCCCCCOCCCNCCCN

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DTXSID4072526

$$$$

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DTXSID0064595

$$$$

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     RDKit          2D

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     RDKit          2D

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CCCCCCCCCCOC

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CCCCCCCCCC1=CC=C(OCCOCCOCCOCCO)C=C1

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DTXSID0064624

$$$$

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 11  6  1  0
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M  END
> <smiles>
CCOC(=O)C1=CC2=C(OC1=O)C=CC1=CC=CC=C21

> <DTXSID>
DTXSID7061065

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(O)=O.NC1CCCCC1

> <DTXSID>
DTXSID4064638

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCCCCCC(=O)NO

> <DTXSID>
DTXSID8074609

$$$$

     RDKit          2D

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M  END
> <smiles>
[Dy]

> <DTXSID>
DTXSID5064673

$$$$

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M  END
> <smiles>
[Ir]

> <DTXSID>
DTXSID0064674

$$$$

     RDKit          2D

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M  END
> <smiles>
[Kr]

> <DTXSID>
DTXSID5064675

$$$$

     RDKit          2D

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M  END
> <smiles>
[La]

> <DTXSID>
DTXSID0064676

$$$$

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M  END
> <smiles>
[Nd]

> <DTXSID>
DTXSID5064677

$$$$

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M  END
> <smiles>
[Ne]

> <DTXSID>
DTXSID0064678

$$$$

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M  END
> <smiles>
[Os]

> <DTXSID>
DTXSID5064679

$$$$

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M  END
> <smiles>
[Pd]

> <DTXSID>
DTXSID4064680

$$$$

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M  END
> <smiles>
[Pt]

> <DTXSID>
DTXSID9064681

$$$$

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M  END
> <smiles>
[Pr]

> <DTXSID>
DTXSID4064684

$$$$

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M  END
> <smiles>
[Rb]

> <DTXSID>
DTXSID4064686

$$$$

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M  END
> <smiles>
[Ru]

> <DTXSID>
DTXSID9064687

$$$$

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M  END
> <smiles>
[Sm]

> <DTXSID>
DTXSID4064688

$$$$

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M  END
> <smiles>
[Sc]

> <DTXSID>
DTXSID9064689

$$$$

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M  END
> <smiles>
[Ta]

> <DTXSID>
DTXSID8064690

$$$$

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M  END
> <smiles>
[Tb]

> <DTXSID>
DTXSID3064691

$$$$

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M  END
> <smiles>
[Tm]

> <DTXSID>
DTXSID8064692

$$$$

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M  END
> <smiles>
[Eu]

> <DTXSID>
DTXSID3064695

$$$$

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M  END
> <smiles>
[Ga]

> <DTXSID>
DTXSID8064696

$$$$

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M  END
> <smiles>
[Au]

> <DTXSID>
DTXSID3064697

$$$$

     RDKit          2D

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M  END
> <smiles>
[Hf]

> <DTXSID>
DTXSID8064698

$$$$

     RDKit          2D

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M  END
> <smiles>
[Ho]

> <DTXSID>
DTXSID3064699

$$$$

     RDKit          2D

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M  END
> <smiles>
[Xe]

> <DTXSID>
DTXSID5064700

$$$$

     RDKit          2D

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M  END
> <smiles>
[Pb++].[Pb++].[Pb++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O

> <DTXSID>
DTXSID5064706

$$$$

     RDKit          2D

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 13 15  1  0
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 17  8  1  0
M  END
> <smiles>
ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

> <DTXSID>
DTXSID9074226

$$$$

     RDKit          2D

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M  END
> <smiles>
NP(N)(=O)OC1=CC=CC=C1

> <DTXSID>
DTXSID4073382

$$$$

     RDKit          2D

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 16 17  1  0
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 22 23  1  0
 22 24  2  0
 15 25  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
 13  7  1  0
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M  END
> <smiles>
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$$$$

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DTXSID9075454

$$$$

     RDKit          2D

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CCI

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DTXSID9058783

$$$$

     RDKit          2D

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ICI

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$$$$

     RDKit          2D

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> <smiles>
N=C=O

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DTXSID9073884

$$$$

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C1CC1

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$$$$

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C[Al](C)C

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DTXSID9058787

$$$$

     RDKit          2D

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DTXSID8058790

$$$$

     RDKit          2D

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DTXSID5072802

$$$$

     RDKit          2D

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> <smiles>
CCCC[Si](Cl)(Cl)Cl

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DTXSID7064730

$$$$

     RDKit          2D

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> <smiles>
CP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1

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DTXSID2064731

$$$$

     RDKit          2D

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> <smiles>
FC(=C)C(F)(F)F

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DTXSID4074728

$$$$

     RDKit          2D

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FC(F)(F)C(F)(F)C(F)(F)I

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DTXSID1061073

$$$$

     RDKit          2D

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CCO[Si](CCP(=O)(OCC)OCC)(OCC)OCC

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DTXSID1061075

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)OCCO

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DTXSID4073384

$$$$

     RDKit          2D

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$$$$

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NC1=CC=C(C=C1)C1=NC2=CC(N)=CC=C2N1

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID9064762

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID3064778

$$$$

     RDKit          2D

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DTXSID7064780

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID7064784

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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  -14.2894    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 21 22  1  0
 22 23  1  0
M  END
> <smiles>
O[Mg]OC(=O)O[Mg]OC(=O)O[Mg]OC(=O)O[Mg]OC(=O)O[Mg]O

> <DTXSID>
DTXSID6064793

$$$$

     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0
 10 11  1  0
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M  END
> <smiles>
CCCCCCCCCC(OC)OC

> <DTXSID>
DTXSID3064803

$$$$

     RDKit          2D

 13  8  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
  5  6  1  0
  5  7  1  0
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M  CHG  8   1   2   2   2   3   2   4  -1   6  -1   7  -1   9  -1  11  -1
M  CHG  1  12  -1
M  END
> <smiles>
[Zn++].[Zn++].[Zn++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O

> <DTXSID>
DTXSID3064807

$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CC(C)OC(=O)C=CC1=CC=CC=C1

> <DTXSID>
DTXSID3064809

$$$$

     RDKit          2D

  2  1  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
M  ISO  2   1   2   2   2
M  END
> <smiles>
[2H][2H]

> <DTXSID>
DTXSID2064810

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
M  CHG  3   2   2   3  -1   4  -1
M  END
> <smiles>
O[I](=O)=O

> <DTXSID>
DTXSID2064812

$$$$

     RDKit          2D

  3  2  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
M  END
> <smiles>
ON=O

> <DTXSID>
DTXSID7064813

$$$$

     RDKit          2D

  6  4  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
  3  5  2  0
  3  6  2  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <smiles>
[Hg++].[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID7064819

$$$$

     RDKit          2D

  7  4  0  0  0  0  0  0  0  0999 V2000
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M  CHG  4   1   1   2   1   3  -1   5  -1
M  END
> <smiles>
[Hg+].[Hg+].[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID9074565

$$$$

     RDKit          2D

  3  2  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
M  RAD  1   2   3
M  END
> <smiles>
F[Sn]F

> <DTXSID>
DTXSID6064822

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  2  4  1  0
M  END
> <smiles>
F[Fe](F)F

> <DTXSID>
DTXSID1064823

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <smiles>
F[Ga](F)F

> <DTXSID>
DTXSID6064824

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <smiles>
FP(F)F

> <DTXSID>
DTXSID6064826

$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
M  END
> <smiles>
F[Sb](F)F

> <DTXSID>
DTXSID1064827

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <smiles>
F[Ge](F)(F)F

> <DTXSID>
DTXSID1064829

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <smiles>
F[Si](F)(F)F

> <DTXSID>
DTXSID0064830

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 Zr  0  0  0  0  0  4  0  0  0  0  0  0
    2.5981    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
> <smiles>
F[Zr](F)(F)F

> <DTXSID>
DTXSID5064831

$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
M  END
> <smiles>
F[Ta](F)(F)(F)F

> <DTXSID>
DTXSID5064833

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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    1.2990    0.7500    0.0000 U   0  0  0  0  0  6  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
M  END
> <smiles>
F[U](F)(F)(F)(F)F

> <DTXSID>
DTXSID4074566

$$$$

     RDKit          2D

  2  1  0  0  0  0  0  0  0  0999 V2000
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   -0.0000   -1.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
> <smiles>
[Ag]I

> <DTXSID>
DTXSID0064836

$$$$

     RDKit          2D

  6  4  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <smiles>
[Al+3].[O-]P([O-])([O-])=O

> <DTXSID>
DTXSID5064839

$$$$

     RDKit          2D

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M  END
> <smiles>
Br[Ag]

> <DTXSID>
DTXSID4064844

$$$$

     RDKit          2D

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M  END
> <smiles>
F[Ba]F

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DTXSID4064848

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl[Bi](Cl)Cl

> <DTXSID>
DTXSID3064851

$$$$

     RDKit          2D

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M  END
> <smiles>
I[Bi](I)I

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DTXSID3064853

$$$$

     RDKit          2D

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M  END
> <smiles>
C[Si](Cl)(Cl)CCCCl

> <DTXSID>
DTXSID8064856

$$$$

     RDKit          2D

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M  END
> <smiles>
[NH4+].[NH4+].[O-][Cr]([O-])(=O)=O

> <DTXSID>
DTXSID3064857

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].[K+].[O-][Cr]([O-])(=O)=O

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DTXSID8064858

$$$$

     RDKit          2D

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M  END
> <smiles>
I[Cs]

> <DTXSID>
DTXSID3064859

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cs+].[O-][N+]([O-])=O

> <DTXSID>
DTXSID2064860

$$$$

     RDKit          2D

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M  END
> <smiles>
Br[Hg]Br

> <DTXSID>
DTXSID2064864

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC(Cl)(Cl)Cl

> <DTXSID>
DTXSID6073992

$$$$

     RDKit          2D

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> <smiles>
CCC(CC)COCCOC(=O)CCCCC(=O)OCCOCC(CC)CC

> <DTXSID>
DTXSID3073133

$$$$

     RDKit          2D

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M  END
> <smiles>
F[Cd]F

> <DTXSID>
DTXSID6064878

$$$$

     RDKit          2D

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M  END
> <smiles>
Cl[Rb]

> <DTXSID>
DTXSID5064881

$$$$

     RDKit          2D

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> <smiles>
CCCC[Sn]1(CCCC)OC(=O)CS1

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DTXSID4058813

$$$$

     RDKit          2D

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> <smiles>
CCOP(=S)(OCC)SCSC(C)C

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DTXSID6075356

$$$$

     RDKit          2D

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M  END
> <smiles>
ClCC1(CCl)COC1

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DTXSID9058816

$$$$

     RDKit          2D

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M  END
> <smiles>
CCC(Cl)Cl

> <DTXSID>
DTXSID9058818

$$$$

     RDKit          2D

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$$$$

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CC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(O)=O

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$$$$

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$$$$

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DTXSID3058822

$$$$

     RDKit          2D

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$$$$

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CCOC(=O)C(C)(C)O

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$$$$

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CN1CCN(C)C1=O

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$$$$

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M  END
> <smiles>
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> <DTXSID>
DTXSID9073387

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CCCCCNC1=NC(NCCCCCC(O)=O)=NC(NCCCCCC(O)=O)=N1

> <DTXSID>
DTXSID9072868

$$$$

     RDKit          2D

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> <smiles>
[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <DTXSID>
DTXSID7061148

$$$$

     RDKit          2D

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> <smiles>
FC1=CC(NC(=O)NC2CC2)=C(F)C=C1

> <DTXSID>
DTXSID1073650

$$$$

     RDKit          2D

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> <smiles>
ClC(=O)C=C

> <DTXSID>
DTXSID1061150

$$$$

     RDKit          2D

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> <smiles>
[Sn++].[O-]C(=O)C([O-])=O

> <DTXSID>
DTXSID1061152

$$$$

     RDKit          2D

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> <smiles>
Cl.ClCCN(CCCl)CCCl

> <DTXSID>
DTXSID6074835

$$$$

     RDKit          2D

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> <smiles>
OS(=O)(=O)C1=CC=CC2=C1C(=O)C1=C(C=CC=C1C2=O)S(O)(=O)=O

> <DTXSID>
DTXSID3058876

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCCCC1=NC(C=O)=C(Cl)N1

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$$$$

     RDKit          2D

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CN(C1=C(Br)C=C(Cl)C=C1)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(F)(F)F

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     RDKit          2D

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CN(C1=C(Cl)C=C(Cl)C=C1)C1=C(C=C(C=C1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O

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     RDKit          2D

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CN(C1=CC=C(F)C=C1F)C1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(F)(F)F

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     RDKit          2D

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CC1=C(C(C)=NC(NC(=O)NC(=O)C2=C(F)C=CC=C2F)=C1)C1=CC=C(Cl)C=C1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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OC(=O)C1=C(C=CC=C1)C(=O)C1=CC=CC=C1

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$$$$

     RDKit          2D

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M  CHG  2   1   1  12  -1
M  END
> <smiles>
[Na+].CC(C)(C)C1=CC2=C(OP([O-])(=O)OC3=C(C2)C=C(C=C3C(C)(C)C)C(C)(C)C)C(=C1)C(C)(C)C

> <DTXSID>
DTXSID2072914

$$$$

     RDKit          2D

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M  END
> <smiles>
CC1(C)CC(CC(C)(C)N1)N(CCCCCCN(C1CC(C)(C)NC(C)(C)C1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=NC(NCC=C)=NC(NCC=C)=N1

> <DTXSID>
DTXSID8073689

$$$$

     RDKit          2D

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M  END
> <smiles>
COC(=O)C1=C(Cl)C(N)=NC(=N1)C1CC1

> <DTXSID>
DTXSID7074743

$$$$

     RDKit          2D

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> <smiles>
NC1=NC(=NC(C(O)=O)=C1Cl)C1CC1

> <DTXSID>
DTXSID0074683

$$$$

     RDKit          2D

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> <smiles>
ClCC1=C2C=CC=CC2=CC=C1

> <DTXSID>
DTXSID5058939

$$$$

     RDKit          2D

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> <smiles>
NC1=CC2=C(C=C(C=C2C=C1)S(O)(=O)=O)S(O)(=O)=O

> <DTXSID>
DTXSID4058944

$$$$

     RDKit          2D

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M  END
> <smiles>
C[Hg+].[O-]C1=CC=CC2=CC=CN=C12

> <DTXSID>
DTXSID9074989

$$$$

     RDKit          2D

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     RDKit          2D

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DTXSID7073694

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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NC1=CC=C(C=C1)C#N

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$$$$

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     RDKit          2D

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CC(C)(C)NCCOCCO

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$$$$

     RDKit          2D

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NC1=C(C=CC=C1)C(F)(F)F

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DTXSID7058961

$$$$

     RDKit          2D

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NC1=CC(=C(N)C=C1)S(O)(=O)=O

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DTXSID7058969

$$$$

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M  END
> <smiles>
CC1=CC(N)=C(C=C1)S(O)(=O)=O

> <DTXSID>
DTXSID1058973

$$$$

     RDKit          2D

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> <smiles>
ClC(Cl)C1=C(Cl)C=CC=C1

> <DTXSID>
DTXSID1058975

$$$$

     RDKit          2D

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M  END
> <smiles>
CCN(CC(=O)OCC(F)(F)F)C1=CC(C)=CC=C1

> <DTXSID>
DTXSID9073701

$$$$

     RDKit          2D

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M  END
> <smiles>
COC1=CC(=C(OC)C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID5058987

$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(C=C1[N+]([O-])=O)C(O)=O

> <DTXSID>
DTXSID0058988

$$$$

     RDKit          2D

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> <smiles>
OC1=C(C=C(Cl)C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID4058996

$$$$

     RDKit          2D

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> <smiles>
ONC(=O)C1=C(O)C=CC=C1

> <DTXSID>
DTXSID5075365

$$$$

     RDKit          2D

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> <smiles>
CC(=O)C1=C(O)C=C(O)C=C1

> <DTXSID>
DTXSID4058998

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(C=C1)C(=O)OOC(=O)C1=CC=C(C)C=C1

> <DTXSID>
DTXSID6074332

$$$$

     RDKit          2D

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> <smiles>
CCCOCN(C(=O)CCl)C1=C(OCC)C=CC=C1C

> <DTXSID>
DTXSID9073707

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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C1CN(CCO1)C1=CC=CC=C1

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$$$$

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> <smiles>
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DTXSID0075368

$$$$

     RDKit          2D

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> <smiles>
O1C(=CN=C1C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID7059060

$$$$

     RDKit          2D

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> <smiles>
C1C2=CC=CC=C2NC2=C1C=CC=C2

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DTXSID4073887

$$$$

     RDKit          2D

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BrC1=CC=C(C=C1)C1=CC=C(Br)C=C1

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DTXSID1059072

$$$$

     RDKit          2D

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> <smiles>
CC(=C)C(Cl)=O

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DTXSID6061280

$$$$

     RDKit          2D

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> <smiles>
ClC(Cl)=C(Cl)C(Cl)=C

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DTXSID2073938

$$$$

     RDKit          2D

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> <smiles>
CCCN(C)C

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DTXSID8074813

$$$$

     RDKit          2D

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CN(C)CC#N

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DTXSID0073241

$$$$

     RDKit          2D

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M  END
> <smiles>
OCCCCCl

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DTXSID2061301

$$$$

     RDKit          2D

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> <smiles>
CC(C)CCCC(C)=O

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DTXSID7061302

$$$$

     RDKit          2D

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> <smiles>
OCCOCCOC=C

> <DTXSID>
DTXSID9075456

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=CC=C2C=CC=CC2=C1

> <DTXSID>
DTXSID1059078

$$$$

     RDKit          2D

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CN(CCO)C1=CC=CC=C1

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DTXSID9059094

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(=O)C(C)=C(C)C1=O

> <DTXSID>
DTXSID5061320

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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OC(=O)C1=CC=C(Cl)C(=C1)[N+]([O-])=O

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$$$$

     RDKit          2D

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OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O

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DTXSID7059145

$$$$

     RDKit          2D

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OC1=C(C=O)C=C(C=C1)[N+]([O-])=O

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DTXSID6059154

$$$$

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CCCCOC(=O)C(C)C

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DTXSID9073888

$$$$

     RDKit          2D

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COC(CCl)OC

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DTXSID1059157

$$$$

     RDKit          2D

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COC(=O)C1=C(N=C(C(C(=O)OC)=C1CC(C)C)C(F)(F)F)C(F)F

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DTXSID6073732

$$$$

     RDKit          2D

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O[As](O)(=O)C1=CC=CC=C1

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DTXSID6059158

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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DTXSID6073736

$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID3059185

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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     RDKit          2D

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[Na+].CN1C(CC([O-])=O)=CC=C1C(=O)C1=CC=C(C)C=C1

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CC(C)=C[C@H]1[C@@H](C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C

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[Zn++].[Zn++].[Zn++].[O-]B([O-])[O-].[O-]B([O-])[O-]

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Cl.Cl.CN(C)S(=O)(=O)C1=CC2=C(SC3=C(C=CC=C3)\C2=C\CCN2CCN(C)CC2)C=C1

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DTXSID30109999

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[Ca++].OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-].OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-]

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Cl.Cl.CN(C)C\C=C(\C1=CC=C(Br)C=C1)C1=CN=CC=C1

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$$$$

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C1CC=CCCC=CCCC=C1

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$$$$

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     RDKit          2D

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     RDKit          2D

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CC(=O)OCC#N

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$$$$

     RDKit          2D

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OCC1=CC=C(OCCN2C=CN=C2)C=C1

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     RDKit          2D

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O.O.O.O.O.O.[Zn++].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O

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     RDKit          2D

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> <smiles>
CCOC(=O)C(=C)CO

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DTXSID00143108

$$$$

     RDKit          2D

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> <smiles>
Cl.NC1=CC=NC=C1

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$$$$

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC1=C(OC=N1)C#N

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DTXSID90143117

$$$$

     RDKit          2D

 19  9  0  0  0  0  0  0  0  0999 V2000
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O.O.O.O.O.O.[Eu+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID30143131

$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
COC1=C(OC=O)C=CC(CC=C)=C1

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DTXSID50143133

$$$$

     RDKit          2D

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CN1N(C(C)=C(NC2=NC=NC3=CC=CC=C23)C1=O)C1=CC=CC=C1

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DTXSID60143169

$$$$

     RDKit          2D

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> <smiles>
O.[Na+].OS([O-])(=O)=O

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DTXSID10143179

$$$$

     RDKit          2D

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M  END
> <smiles>
O.O.[Ca++].[O-][Cl](=O)=O.[O-][Cl](=O)=O

> <DTXSID>
DTXSID00143229

$$$$

     RDKit          2D

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O.O.O.O.O.[Bi+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID10143230

$$$$

     RDKit          2D

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CC1=NN(C=C1)C(N)=O

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     RDKit          2D

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> <smiles>
O.[Na+].[O-]P=O

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DTXSID40143243

$$$$

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OCC(O)CO.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C=O

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$$$$

     RDKit          2D

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> <smiles>
NCCOS(N)(=O)=O

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DTXSID80143262

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     RDKit          2D

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C=O.NC(N)=O.OC1=CC=CO1

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DTXSID40143263

$$$$

     RDKit          2D

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Cl.[O-][N+](CCCl)(CCCl)CCCCCl

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DTXSID10143331

$$$$

     RDKit          2D

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O[Te](O)=O

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DTXSID90143339

$$$$

     RDKit          2D

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O(C1=CC=CC=C1)C1=NN=CC2=CC=CC=C12

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$$$$

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OC(=O)C1=CN=CC=C1.CN1C2=C(N(CCNCC3=CN=CC=C3)C=N2)C(=O)N(C)C1=O

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CN1C2=C(N(CC(=O)N3CCOCC3)C=N2)C(=O)N(C)C1=O

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DTXSID90143475

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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> <DTXSID>
DTXSID30143494

$$$$

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Cl.[H]C12CCC(CNC)(C3=CC=CC=C13)C1=CC=CC=C21

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DTXSID60143543

$$$$

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DTXSID80143580

$$$$

     RDKit          2D

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NC(N)=NC1=NC(CSCC\N=C\NS(=O)(=O)C2=CC=C(Br)C=C2)=CS1

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DTXSID80143601

$$$$

     RDKit          2D

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> <smiles>
[Zn++].[O-]N=O.[O-]N=O

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DTXSID30143671

$$$$

     RDKit          2D

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CC(C)=CC(=O)NC1=CC=C(O)C=C1

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DTXSID90143692

$$$$

     RDKit          2D

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> <smiles>
CNC1=C2N=CN(CC3=CC=CC=C3F)C2=NC=N1

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DTXSID50143759

$$$$

     RDKit          2D

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Cl.CNC1=C2N=CN(CC3=CC=CC=C3F)C2=NC=N1

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DTXSID20143766

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

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> <smiles>
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DTXSID20144137

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(=NN1)C(=O)NC1=CC=CC(C)=C1C

> <DTXSID>
DTXSID80144138

$$$$

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C[C@H]1O[C@H](C[C@H](OC(C)=O)[C@@H]1OC=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C[C@]32O)OC=O)C2=CC(=O)OC2)C1

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DTXSID80144173

$$$$

     RDKit          2D

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CCCCCOC1=C(COCCN2CCOCC2)C=C(Br)C=C1

> <DTXSID>
DTXSID40144316

$$$$

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> <smiles>
[Na+].CC[C@@H]([C@@H](CC)C1=CC=C(OP(O)([O-])=O)C=C1)C1=CC=C(OP(O)(O)=O)C=C1

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$$$$

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DTXSID20144677

$$$$

     RDKit          2D

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CCCCN(CCCC)CCOC1=NC(N)=NC=C1

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DTXSID20144793

$$$$

     RDKit          2D

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DTXSID80144794

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CN(C)CCOC1=NC(N)=NC=C1

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DTXSID00144796

$$$$

     RDKit          2D

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CCS(=O)(=O)CCC(=O)NNC(=O)N1CC2=CC=CC=C2OC2=C1C=C(Cl)C=C2

> <DTXSID>
DTXSID60144833

$$$$

     RDKit          2D

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DTXSID60144853

$$$$

     RDKit          2D

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DTXSID40144876

$$$$

     RDKit          2D

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CCC(CC)COCCC#N

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DTXSID10144904

$$$$

     RDKit          2D

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DTXSID10144929

$$$$

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> <smiles>
O.O.O.O.O.O.O.O.[Co++].[Co++].[Co++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O

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Cl.COC1=CC2=C(C=C1)[C@@H]([C@@H](C1=CC=CC=C1)C(C)(C)O2)C1=CC=C(OCCN2CCCC2)C=C1

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NC(=O)C1C2=CC=CC=C2C=CC2=CC=CC=C12

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CCOC(=O)C1=C(N(C)N=C1)N1C(CC)=NC2=CC=CC=C2C1=O

> <DTXSID>
DTXSID60146832

$$$$

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CCCN(CCC)C(=O)CN(CC)P(=S)(OCC)OCC

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DTXSID60146938

$$$$

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> <smiles>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1

> <DTXSID>
DTXSID80147023

$$$$

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CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(C)=O)CC1

> <DTXSID>
DTXSID40147064

$$$$

     RDKit          2D

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O.FC(F)(F)C(=O)C(F)(F)F

> <DTXSID>
DTXSID80147129

$$$$

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Cl.C=CCSC1=NC2=C(N1)C=C(CC1=CC=CC=C1)C=C2

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DTXSID60147324

$$$$

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DTXSID20147325

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     RDKit          2D

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DTXSID90147413

$$$$

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COC1=NC(C)=NC(=N1)N(C)C(=O)NS(=O)(=O)C1=CC=CC=C1C(O)=O

> <DTXSID>
DTXSID20147486

$$$$

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COC1=CC(=CC(OC)=C1OC)C(=O)N1CCN(CC1)C(=O)C1=CC(OC)=C(OC)C(OC)=C1

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DTXSID40147544

$$$$

     RDKit          2D

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CC(=O)NC1=NC(N2CCN(CCO)CC2)=C2N=CC=CC2=C1

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DTXSID40147569

$$$$

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OP(OCCCl)OCCCl

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DTXSID00147863

$$$$

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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> <smiles>
CC(C)OCCCO

> <DTXSID>
DTXSID10149090

$$$$

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CSC1=NN=C(C(=O)N1N)C(C)(C)C.CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=CC(Cl)=N1

> <DTXSID>
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$$$$

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> <smiles>
Cl.OC(=O)C1=CCCN(CCOC(C2=CC=C(C=C2)C(F)(F)F)C2=CC=C(C=C2)C(F)(F)F)C1

> <DTXSID>
DTXSID30149193

$$$$

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> <smiles>
ClC1=CC=C(NC(=O)NS(=O)(=O)C2=CC3=C(CCC3)C=C2)C=C1

> <DTXSID>
DTXSID20149208

$$$$

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> <smiles>
CCOCN1C=C(F)C(=O)N(C(=O)C2=CC(=CC=C2)C(=O)OC2=C(C=CC(OC(=O)C3=CC=CC=C3)=N2)C#N)C1=O

> <DTXSID>
DTXSID80149360

$$$$

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> <smiles>
CCCC1=C(OCC2=CC=CN3C(=O)C(CCC(O)=O)=CN=C23)C=CC(C(C)=O)=C1O

> <DTXSID>
DTXSID00150135

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CN1C(=O)N(CC2=C(F)C=C(Br)C=C2)C(=O)C2=C1C=C(F)C=C2

> <DTXSID>
DTXSID80150153

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCOCCCCN1CCCCCC1=O

> <DTXSID>
DTXSID90150189

$$$$

     RDKit          2D

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> <smiles>
CN(C)C(=O)C1=CC2=C(N1)C1=C(N=C(C=C1C(=O)N(C)C)C(=O)N(C)C)C(=O)C2=O

> <DTXSID>
DTXSID00150195

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC(F)F)=CC(OC(F)F)=N1

> <DTXSID>
DTXSID40150270

$$$$

     RDKit          2D

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> <smiles>
Cl.CC(C)C1=NC(C)=C(C)NC1=O

> <DTXSID>
DTXSID40150311

$$$$

     RDKit          2D

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$$$$

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$$$$

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DTXSID00150877

$$$$

     RDKit          2D

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DTXSID50150923

$$$$

     RDKit          2D

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DTXSID80151024

$$$$

     RDKit          2D

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> <smiles>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2OCCO

> <DTXSID>
DTXSID90151237

$$$$

     RDKit          2D

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> <smiles>
CC(=O)C1=C(I)C=C(OC2=C(I)C=C(C=C2I)C(O)=O)C=C1

> <DTXSID>
DTXSID60151264

$$$$

     RDKit          2D

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> <smiles>
OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl.COC(=O)C1=CC=CC=C1C(=O)OC.COC1=CC=C(C=C1)C(C1=CC=C(OC)C=C1)C(Cl)(Cl)Cl

> <DTXSID>
DTXSID10151310

$$$$

     RDKit          2D

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> <smiles>
CC1=CC2=C(N=CC=C2)N(C2=CC=CC=C2)C1=O

> <DTXSID>
DTXSID30151332

$$$$

     RDKit          2D

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> <smiles>
C1N2CN3CN1CN(C2)C3.OC(=O)C1=C(O)C=C(C=C1)S(O)(=O)=O

> <DTXSID>
DTXSID10151350

$$$$

     RDKit          2D

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> <smiles>
O=C(C1=CC=CC=C1)C1=CC2=C(NC(=O)CO2)C=C1

> <DTXSID>
DTXSID10151355

$$$$

     RDKit          2D

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> <smiles>
CC1(C)OC2=C(NC1=O)C=CC(=C2)C(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID70151356

$$$$

     RDKit          2D

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> <smiles>
CN1C(=O)COC2=C1C=CC(=C2)C(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID30151357

$$$$

     RDKit          2D

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> <smiles>
CN1C(=O)C(C)(C)OC2=C1C=CC(=C2)C(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID90151358

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(C=C1)C(=O)C1=CC2=C(NC(=O)CO2)C=C1

> <DTXSID>
DTXSID50151359

$$$$

     RDKit          2D

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DTXSID60151360

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     RDKit          2D

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DTXSID20151361

$$$$

     RDKit          2D

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DTXSID80151362

$$$$

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CN1C(=O)COC2=C1C=CC(=C2)C(C)=O

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DTXSID00151364

$$$$

     RDKit          2D

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CCCC(=O)C1=CC2=C(NC(=O)C(C)(C)O2)C=C1

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DTXSID60151365

$$$$

     RDKit          2D

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CCCC(=O)C1=CC2=C(C=C1)N(C)C(=O)CO2

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DTXSID20151366

$$$$

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DTXSID80151367

$$$$

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> <smiles>
CN1C2=C(N(CC3SCCS3)C=N2)C(=O)N(C)C1=O

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DTXSID40151505

$$$$

     RDKit          2D

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> <smiles>
Cl.NCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2

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DTXSID70151614

$$$$

     RDKit          2D

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> <smiles>
NC1=C2C(C=CC=C2S(O)(=O)=O)=C(C=C1)S(O)(=O)=O

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DTXSID70151654

$$$$

     RDKit          2D

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> <smiles>
CC(=O)OC1C2=C(C(O)=CC=C2)C(=O)C2=C1C=CC=C2O

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DTXSID40151823

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCOP(O)(=O)OCCC(Cl)Cl

> <DTXSID>
DTXSID40151843

$$$$

     RDKit          2D

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CCCOC1=C(OC)C(CC)=C(C=C1)C(S)=O

> <DTXSID>
DTXSID80151862

$$$$

     RDKit          2D

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CCOC(=S)C1=CC2=C(OCO2)C=C1

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DTXSID40151863

$$$$

     RDKit          2D

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DTXSID30152642

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[O--].[O--].[O--].[O--].[O--].[Ti+4].[Fe+3].[Fe+3]

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DTXSID40152794

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CON(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1.CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=CC(Cl)=N1

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DTXSID40153029

$$$$

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DTXSID10153096

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> <smiles>
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$$$$

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CCOC(CC(OCC)OCC)OCC

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$$$$

     RDKit          2D

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[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].O.O.O.O.O.O.[O-][W]([O-])(=O)=O.[O-][W]([O-])(=O)=O.[O-][W]([O-])(=O)=O

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     RDKit          2D

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CCOC(=O)C1=C(OC(N)=O)C=CC(Br)=C1

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$$$$

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DTXSID00153560

$$$$

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> <smiles>
CC1=CC(C(=O)OC2=CC=CC=C2)=C(OC(N)=O)C=C1

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DTXSID60153561

$$$$

     RDKit          2D

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DTXSID40153781

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> <smiles>
CCCC(=O)C1=CC(O)=C(NC)C=C1

> <DTXSID>
DTXSID40153882

$$$$

     RDKit          2D

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> <smiles>
NC1=NC(NC(=O)NC(=O)C2=CC=C(Cl)C=C2)=NC(N)=N1

> <DTXSID>
DTXSID70153890

$$$$

     RDKit          2D

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> <smiles>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC(=O)C(Cl)(Cl)Cl

> <DTXSID>
DTXSID30153891

$$$$

     RDKit          2D

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> <smiles>
CN1C(C(=O)NC2=CC=CC=N2)=C(OCC=C(C)C)C2=C(C=C(Cl)S2)S1(=O)=O

> <DTXSID>
DTXSID90153913

$$$$

     RDKit          2D

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> <smiles>
COC(=O)CCC(=O)OC1=C(N(C)S(=O)(=O)C2=C1SC(Cl)=C2)C(=O)NC1=CC=CC=N1

> <DTXSID>
DTXSID50153914

$$$$

     RDKit          2D

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> <smiles>
CN1C(C(=O)NC2=CC=CC=N2)=C(NC2=CC=CC=N2)C2=C(C=C(Cl)S2)S1(=O)=O

> <DTXSID>
DTXSID10153915

$$$$

     RDKit          2D

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M  END
> <smiles>
COC(=O)C(C)(C)C(=O)OC1=C(N(C)S(=O)(=O)C2=C1SC(Cl)=C2)C(=O)NC1=CC=CC=N1

> <DTXSID>
DTXSID70153916

$$$$

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> <smiles>
CN1C(C(=O)NC2=CC=CC=N2)=C(OP2(=O)OCCCO2)C2=C(C=C(Cl)S2)S1(=O)=O

> <DTXSID>
DTXSID30153917

$$$$

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> <smiles>
CN1C(C(=O)NC2=CC=CC=N2)=C(OC(=O)C(C)(C)C)C2=C(C=CS2)S1(=O)=O

> <DTXSID>
DTXSID90153918

$$$$

     RDKit          2D

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> <smiles>
CCCCCCCCCCCCCCCC(=O)OC1=C(N(C)S(=O)(=O)C2=C1SC=C2)C(=O)NC1=CC=CC=N1

> <DTXSID>
DTXSID50153919

$$$$

     RDKit          2D

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> <smiles>
CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(O)S2)S1(=O)=O

> <DTXSID>
DTXSID60153920

$$$$

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> <smiles>
COC1=CC2=C(S1)C(O)=C(N(C)S2(=O)=O)C(=O)NC1=CC=CC=N1

> <DTXSID>
DTXSID20153921

$$$$

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> <smiles>
CN1C(C(=O)NC2=CC=CC=N2)=C(OC(=O)C(C)(C)C)C2=C(C=C(Cl)S2)S1(=O)=O

> <DTXSID>
DTXSID00153924

$$$$

     RDKit          2D

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> <smiles>
[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)OC1=C(N(C)S(=O)(=O)C2=C1SC(Cl)=C2)C(=O)NC1=CC=CC=N1

> <DTXSID>
DTXSID60153925

$$$$

     RDKit          2D

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> <smiles>
COC1=CC=C(C=C1)C(=O)OC1=C(N(C)S(=O)(=O)C2=C1SC=C2)C(=O)NC1=CC=CC=N1

> <DTXSID>
DTXSID20153926

$$$$

     RDKit          2D

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> <smiles>
CON([C@@H](C)C(=O)OC)C1=C(C)C=CC=C1C

> <DTXSID>
DTXSID30153932

$$$$

     RDKit          2D

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 10 11  2  0
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  9 20  2  0
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 27 29  1  0
 27 30  1  0
  8  3  1  0
 19 10  1  0
 26 21  1  0
 30  5  1  0
M  END
> <smiles>
COC1=CC2=C(C=C1)C(C1=CC=C(OCCO)C=C1)=C(C1=CC=CC=C1)C(C)(C)O2

> <DTXSID>
DTXSID50154128

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  1  0
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  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 13 18  1  0
 18 19  2  0
  9 20  2  0
 20 21  1  0
 21 22  2  0
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 23 24  2  0
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 27 28  1  0
 27 29  1  0
 27 30  1  0
  8  3  1  0
 19 10  1  0
 26 21  1  0
 30  5  1  0
M  END
> <smiles>
COC1=CC2=C(C=C1)C(C1=CC=C(OCC=C)C=C1)=C(C1=CC=CC=C1)C(C)(C)O2

> <DTXSID>
DTXSID10154129

$$$$

     RDKit          2D

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  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 13 18  1  0
 18 19  2  0
  9 20  2  0
 20 21  1  0
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 27 28  1  0
 27 29  1  0
 27 30  1  0
  8  3  1  0
 19 10  1  0
 26 21  1  0
 30  5  1  0
M  END
> <smiles>
COC1=CC2=C(C=C1)C(C1=CC=C(OCCN)C=C1)=C(C1=CC=CC=C1)C(C)(C)O2

> <DTXSID>
DTXSID80154131

$$$$

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  6
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 29 30  2  0
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 16 11  1  0
 30 21  1  0
 20  5  1  0
M  END
> <smiles>
COC1=CC2=C(C=C1)[C@@H]([C@@H](C1=CC=CC=C1)C(C)(C)O2)C1=CC=C(OCCBr)C=C1

> <DTXSID>
DTXSID00154133

$$$$

     RDKit          2D

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 29 30  2  0
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 16 11  1  0
 30 21  1  0
 20  5  1  0
M  END
> <smiles>
COC1=CC2=C(C=C1)[C@@H]([C@@H](C1=CC=CC=C1)C(C)(C)O2)C1=CC=C(OCC=C)C=C1

> <DTXSID>
DTXSID60154134

$$$$

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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COC1=CC2=C(C=C1)[C@@H]([C@@H](C1=CC=CC=C1)C(C)(C)O2)C1=CC=C(OCCCCl)C=C1

> <DTXSID>
DTXSID20154135

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COC1=CC2=C(C=C1)[C@@H]([C@@H](C1=CC=CC=C1)C(C)(C)O2)C1=CC=C(OCCN)C=C1

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DTXSID80154136

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> <smiles>
CCCCC1C(=O)N(N(C1=O)C1=CC(O)=CC=C1)C1=CC(O)=CC=C1

> <DTXSID>
DTXSID40154238

$$$$

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[Na+].CCOC(=O)C1=C(NC(=O)C2=CC=C(C=C2)C([O-])=O)C=C(NC(=O)CC)C=C1

> <DTXSID>
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$$$$

     RDKit          2D

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Cl.Cl.CN1C2=CC=CC=C2C2=C1C(=O)N(CCCN1CCN(CC1)C1=CC=CC=C1)CC2

> <DTXSID>
DTXSID40154495

$$$$

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CNC(=O)C1=CN=C2C=CC=C(C)N2C1=O

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DTXSID00154557

$$$$

     RDKit          2D

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CCCNC(=O)C1=CN=C2C=CC=C(C)N2C1=O

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DTXSID60154558

$$$$

     RDKit          2D

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CC(C)NC(=O)C1=CN=C2C=CC=C(C)N2C1=O

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DTXSID20154559

$$$$

     RDKit          2D

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CCCCNC(=O)C1=CN=C2C=CC=C(C)N2C1=O

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DTXSID30154560

$$$$

     RDKit          2D

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CC1=CC=CC2=NC=C(C(=O)NC(C)(C)C)C(=O)N12

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DTXSID90154561

$$$$

     RDKit          2D

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CCCCCNC(=O)C1=CN=C2C=CC=C(C)N2C1=O

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DTXSID50154562

$$$$

     RDKit          2D

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CC1=CC=CC2=NC=C(C(=O)NCC(C)(C)C)C(=O)N12

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DTXSID10154563

$$$$

     RDKit          2D

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CCCCCCNC(=O)C1=CN=C2C=CC=C(C)N2C1=O

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DTXSID70154564

$$$$

     RDKit          2D

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CC1=CC=CC2=NC=C(C(=O)NC3CC3)C(=O)N12

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CC1=CC=CC2=NC=C(C(=O)NC3CCCC3)C(=O)N12

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$$$$

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DTXSID00154572

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DTXSID60154573

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CC1=CC=CC2=NC=C(C(=O)NC3=CC=C(Cl)C=C3)C(=O)N12

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DTXSID20154574

$$$$

     RDKit          2D

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CCCNC(=O)C1=CN=C2C=CC=CN2C1=O

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DTXSID80154575

$$$$

     RDKit          2D

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CCCNC(=O)C1=CN=C2C=CC(C)=CN2C1=O

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DTXSID40154576

$$$$

     RDKit          2D

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CCCNC(=O)C1=CN=C2C=C(C)C=CN2C1=O

> <DTXSID>
DTXSID00154577

$$$$

     RDKit          2D

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CCCNC(=O)C1=CN=C2N(C=CC=C2C)C1=O

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DTXSID60154578

$$$$

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CC1=CC=CC2=NC=C(C(=O)N3CCCC3)C(=O)N12

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$$$$

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Cl.CCCNC(=O)C1=CN=C2C=CC=C(C)N2C1=O

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DTXSID70154584

$$$$

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DTXSID50154587

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DTXSID10154588

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CCOP(=O)(OCC)OC(=C)P(=O)(OC)OC

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CC1=C(O)C(=O)C=CN1CC=C

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$$$$

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[Na+].CC(C)(C)CC(C)(C)C1=CC=C(OCCOS([O-])(=O)=O)C=C1

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DTXSID10155131

$$$$

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DTXSID00155408

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M  END
> <smiles>
OCCSCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1

> <DTXSID>
DTXSID10155757

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=C(C2=C(C=C1)C(=O)C1=CC=CC=C1C2=O)[N+]([O-])=O

> <DTXSID>
DTXSID20155768

$$$$

     RDKit          2D

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> <smiles>
COCCNC(=O)C1=CC(=NC=C1)C(=O)NCCOC

> <DTXSID>
DTXSID00155802

$$$$

     RDKit          2D

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> <smiles>
Cl.COC1=CC=CC=C1N1CCN(CC1)C(\NC1=CC(Cl)=C(Cl)C=C1)=N/CC(C)C

> <DTXSID>
DTXSID20155824

$$$$

     RDKit          2D

 29 29  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
Cl.Cl.COC1=CC=CC=C1N1CCN(CC1)C(\NC1=CC=CC=C1)=N/CCCO

> <DTXSID>
DTXSID80155825

$$$$

     RDKit          2D

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> <smiles>
CC1(C)OC2=C(C=C(C=C2)S(=O)(=O)C2=CC=CC=C2)[C@@H]([C@H]1O)N1CCCC1=O

> <DTXSID>
DTXSID40155826

$$$$

     RDKit          2D

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[2H]C([2H])([2H])[N+]([O-])=O

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DTXSID90156449

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Cl.CNCCON=C1C2=CC=CC=C2CCC2=CC=CC=C12

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CC(=O)NC1=CC2=C(OCO2)C=C1

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C(CN1CCOCC1)C(CCN1CCOCC1)C1=CC=CC2=CC=CC=C12

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DTXSID00156692

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     RDKit          2D

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CC(=O)O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1

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     RDKit          2D

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$$$$

     RDKit          2D

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CCNC1=C(O)C(Cl)=CC(=C1)[N+]([O-])=O

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DTXSID00157169

$$$$

     RDKit          2D

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O=C(CC1=CC=CC=C1)OC1=C(OC(=O)CC2=CC=CC=C2)C(=O)OC1=O

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$$$$

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CCCC(=O)OC1=C(OC(=O)CCC)C(=O)OC1=O

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$$$$

     RDKit          2D

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OC(=O)C(O)=O.CN(C)CN(C)C

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$$$$

     RDKit          2D

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CN(C)C1=CC=CC=C1CSC1=NC(=O)C=C(C)N1

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DTXSID70157373

$$$$

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DTXSID40157683

$$$$

     RDKit          2D

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DTXSID20157686

$$$$

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DTXSID70157813

$$$$

     RDKit          2D

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CCOP(=S)(OCC)SCC1=CC(=CC=C1)[N+]([O-])=O

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DTXSID70157818

$$$$

     RDKit          2D

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CCOP(=S)(OCC)SCC1=CC=C(C=C1)[N+]([O-])=O

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DTXSID30157819

$$$$

     RDKit          2D

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COC1=CC(O)=C2C(=O)OC(CO)=CC2=C1

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DTXSID20157883

$$$$

     RDKit          2D

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CCN(CC)NNCCCO

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DTXSID50157952

$$$$

     RDKit          2D

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Cl.CC1=NC=C(CS)C(CS)=C1O

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DTXSID20158072

$$$$

     RDKit          2D

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DTXSID40158110

$$$$

     RDKit          2D

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CCCCCCOC(=O)CC#N

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DTXSID30158200

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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O[C@H]([C@@H](O)C(O)=O)C(O)=O.CCOC(=O)C1=C(COCCOCCN)NC(C)=C([C@@H]1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC

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$$$$

     RDKit          2D

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> <smiles>
C1=NN(C=N1)C1=CC=CC=C1

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DTXSID70158603

$$$$

     RDKit          2D

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OC(=O)CNC(=O)C1=CC=C(Cl)C=C1

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DTXSID40158756

$$$$

     RDKit          2D

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> <smiles>
O.O.O.O.O.O.[Tb+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID10158763

$$$$

     RDKit          2D

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OP(O)(=O)CCCl.C1N2CN3CN1CN(C2)C3

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DTXSID80158811

$$$$

     RDKit          2D

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O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Sm+3]

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DTXSID90158847

$$$$

     RDKit          2D

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Cl[W](Cl)(Cl)Cl

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DTXSID30158866

$$$$

     RDKit          2D

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> <smiles>
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> <smiles>
O.O.O.O.O.O.[Er+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

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O.O.O.O.O.O.[Ni++].[O-][N+]([O-])=O.[O-][N+]([O-])=O

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> <smiles>
FC(F)(F)C1=CC(NC2=CC=CC=C2C2=NNN=N2)=CC=C1

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DTXSID70158961

$$$$

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> <smiles>
FC(F)(F)C1=C(Cl)SC(NC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=N1

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CN(C(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=NC(=C(Cl)S1)C(F)(F)F

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DTXSID80159020

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> <smiles>
O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-][Cr]([O-])(=O)=O

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DTXSID90159273

$$$$

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     RDKit          2D

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$$$$

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O.O.O.O.O.O.[Sm+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

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[Cd++].[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O

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DTXSID70160246

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     RDKit          2D

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> <smiles>
[Li+].[O-]P(=O)=O

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DTXSID60160250

$$$$

     RDKit          2D

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CCN(CC)CCSC(=S)N1C2=CC=CC=C2SC2=CC=CC=C12

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DTXSID40160253

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Cl.CCCC(C)(O)C1C[C@@]23C=CC1(OC)C1OC4=C(O)C=CC5=C4[C@]21CCN(C)[C@@H]3C5

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DTXSID00160254

$$$$

     RDKit          2D

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FS(F)(F)(F)(F)Cl

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DTXSID60160316

$$$$

     RDKit          2D

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CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(=O)OCC1=CC=CC=C1

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DTXSID40160394

$$$$

     RDKit          2D

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CNC(=O)OC1=CC=CC2=C1OCCO2

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DTXSID00160395

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)OC1=CC=C(CC#N)C=C1

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DTXSID60160396

$$$$

     RDKit          2D

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CC1=CC=C(OC2=CC(SCC(=O)NN)=NC=N2)C=C1

> <DTXSID>
DTXSID80160398

$$$$

     RDKit          2D

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NNC(=O)CSC1=NC=NC(OC2=CC=CC=C2)=C1

> <DTXSID>
DTXSID40160399

$$$$

     RDKit          2D

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NNC(=O)CSC1=NC=NC(OC2=CC=C(F)C=C2)=C1

> <DTXSID>
DTXSID90160400

$$$$

     RDKit          2D

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NNC(=O)CSC1=NC=NC(OC2=CC=C(Cl)C=C2)=C1

> <DTXSID>
DTXSID50160401

$$$$

     RDKit          2D

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CC(C)=NNC(=O)CSC1=NC=NC(OC2=CC=C(C)C=C2)=C1

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DTXSID10160402

$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCC[Ge](I)(I)I

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DTXSID00160875

$$$$

     RDKit          2D

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FCCN(N=O)C(=O)NC1CCCCC1

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DTXSID80160898

$$$$

     RDKit          2D

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CCOP(=O)(OCC)ON=C(C1CC1)C1CC1

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DTXSID40160899

$$$$

     RDKit          2D

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CCOC(=S)C1=CC=C(Cl)C=C1

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DTXSID40160935

$$$$

     RDKit          2D

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Cl.CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1

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DTXSID80161002

$$$$

     RDKit          2D

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CCOC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1

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DTXSID40161048

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCN(CC)C(=S)N\N=C\C1=CC=C(O1)[N+]([O-])=O

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$$$$

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[O-][N+](=O)C1=CC=C(O1)\C=N\NC(=S)N1CCCCC1

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$$$$

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[O-][N+](=O)C1=CC=C(O1)\C=N\NC(=S)N1CCCC1

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DTXSID20161425

$$$$

     RDKit          2D

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CN(C)C(=S)N\N=C\C1=CC=C(O1)[N+]([O-])=O

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$$$$

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CN1CCN(CC1)C(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O

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$$$$

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> <smiles>
COP(=O)(OC)OC1=CC(C)=C(C=C1)S(C)(=O)=O

> <DTXSID>
DTXSID40161482

$$$$

     RDKit          2D

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> <smiles>
CC(C)[Sn](Cl)(C(C)C)C(C)C

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DTXSID70161516

$$$$

     RDKit          2D

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> <smiles>
CCOP(=O)(OCC)OC1=CC(C)=C(C=C1)S(C)(=O)=O

> <DTXSID>
DTXSID80161729

$$$$

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> <DTXSID>
DTXSID80161921

$$$$

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> <smiles>
CC(=O)CCCCCCCC(O)=O

> <DTXSID>
DTXSID60161969

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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[O-][N+](=O)C1=CC=C(OP(=O)(OCCCCl)OCCCCl)C=C1

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DTXSID00163427

$$$$

     RDKit          2D

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CCCCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+]1(C)CCCCC1

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DTXSID90163471

$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC=CC2=C1N=C(N2)C(F)(F)F

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DTXSID90163532

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=C(N1)C(Br)=C(Cl)C(Br)=C2Cl

> <DTXSID>
DTXSID50163533

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=C(N1)C=C(I)C=C2I

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DTXSID10163534

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=C(Br)C=CC2=C1N=C(N2)C(F)(F)F

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DTXSID70163535

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=C(N1)C(Cl)=C(Br)C(Br)=C2Cl

> <DTXSID>
DTXSID30163536

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=NC2=C(N1)C(Br)=C(Cl)C(Br)=C2Br

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DTXSID90163537

$$$$

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CC(OCCCl)OCCCl

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DTXSID50163538

$$$$

     RDKit          2D

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> <smiles>
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DTXSID20163560

$$$$

     RDKit          2D

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CCCCC(CC)(COC(N)=O)COC(N)=O

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DTXSID90163592

$$$$

     RDKit          2D

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CC(C)(COC(N)=O)COC(N)=O

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DTXSID50163593

$$$$

     RDKit          2D

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DTXSID60163600

$$$$

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DTXSID20163601

$$$$

     RDKit          2D

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DTXSID50163679

$$$$

     RDKit          2D

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NC1=CC2=C(OC(=O)N2)C=C1

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DTXSID80163682

$$$$

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$$$$

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$$$$

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$$$$

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> <smiles>
CC1=CC2=C(C=C1Cl)N=C(N2)C(F)(F)F

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DTXSID80164038

$$$$

     RDKit          2D

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[O-][N+](=O)C1=C(Cl)C(=C(Cl)C2=C1NC(=N2)C(F)(F)F)[N+]([O-])=O

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     RDKit          2D

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CCN1C=CC(=O)N2N=C(C=C12)C1=CC=CS1

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DTXSID70164209

$$$$

     RDKit          2D

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> <smiles>
CC1=C(NCCO)C=CC=C1NCCO

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DTXSID30164225

$$$$

     RDKit          2D

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> <smiles>
[K+].[K+].[O-]S(=O)(=O)C1=CC=CC2=C1C(=O)C1=C(C=CC=C1S([O-])(=O)=O)C2=O

> <DTXSID>
DTXSID00164257

$$$$

     RDKit          2D

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CC1(C)C=C(N2C=CC=CC2=O)C2=C(C=CC(=C2)C#N)C1=O

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DTXSID60164273

$$$$

     RDKit          2D

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Cl.NC1=C(NC(=O)OCC=C)C=CC(NCC2=CC=C(F)C=C2)=N1

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$$$$

     RDKit          2D

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> <DTXSID>
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> <DTXSID>
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$$$$

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> <smiles>
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> <smiles>
CCOP(=S)(OCC)N=[N+]=[N-]

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DTXSID20164815

$$$$

     RDKit          2D

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CCO[Si](CN(CC)CC)(OCC)OCC

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DTXSID60164879

$$$$

     RDKit          2D

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[O-]P([O-])([O-])=S

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DTXSID30164881

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> <smiles>
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DTXSID30164927

$$$$

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> <smiles>
COP(=O)(OC)SC

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DTXSID90164928

$$$$

     RDKit          2D

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CCC[Pb](Cl)(CCC)CCC

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DTXSID80164937

$$$$

     RDKit          2D

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CCSCCOC(=O)C=C

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DTXSID20164951

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC=C(OC2=CC3=C(C=C2)N=NN(CC2=CN=CC=C2)C3=O)C=C1

> <DTXSID>
DTXSID90164983

$$$$

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ClC1=CC=C(OC2=CC3=C(C=C2)C(=O)N(CC2=CN=CC=C2)C3=O)C=C1

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DTXSID50164984

$$$$

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$$$$

     RDKit          2D

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DTXSID40165147

$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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COC1=CC(=CC(OC)=C1OC)C(=O)OC1CCC(CC1)N1CCCCC1

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DTXSID50165279

$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=CC=C(C=C1)C(=O)OC1CCC(CC1)N1CCCCC1

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DTXSID60165280

$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CN(CO)C(=O)OC1=CC=CC2=CC=CC=C12

> <DTXSID>
DTXSID70165458

$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCN(CC)CCNC1=C(Cl)C=C(C)C2=C1C=CC=N2

> <DTXSID>
DTXSID00165461

$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
Cl.[O-][N+](=O)C1=CC=C(OC(=O)OCC2=CN=CS2)C=C1

> <DTXSID>
DTXSID60165568

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(C)=C(C2C(=O)C3=CC=CC=C3C2=O)C(C)=C1

> <DTXSID>
DTXSID30165590

$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
OC1=C(Br)C=C(Cl)C=C1CC1=CC(Cl)=CC(Br)=C1O

> <DTXSID>
DTXSID90165596

$$$$

     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[K+].COC1=C(F)C=C(OCC(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)C=C1

> <DTXSID>
DTXSID40165622

$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
[K+].CC1(C)S[C@@H]2[C@H](NC(=O)COC3=CC(Cl)=C(Cl)C=C3)C(=O)N2[C@H]1C([O-])=O

> <DTXSID>
DTXSID00165623

$$$$

     RDKit          2D

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M  END
> <smiles>
[K+].CC1=C(Cl)C=C(OCC(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)C=C1

> <DTXSID>
DTXSID60165624

$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
OCCCCSC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID30165636

$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC[Si]1(CC)N[Si](CC)(CC)N[Si](CC)(CC)N1

> <DTXSID>
DTXSID40165667

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F

> <DTXSID>
DTXSID70165670

$$$$

     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
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[K+].CC1=CC=C(OCC(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)C=C1

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     RDKit          2D

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DTXSID70166001

$$$$

     RDKit          2D

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ClCCCCCCCCC(Cl)(Cl)Cl

> <DTXSID>
DTXSID70166046

$$$$

     RDKit          2D

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NCCO.NC1=CC=C(C=C1)S(O)(=O)=O

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DTXSID90166245

$$$$

     RDKit          2D

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O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(CCN1C=NC2=C1C(=O)N(C)C(=O)N2C)C1CCCCC1

> <DTXSID>
DTXSID10166247

$$$$

     RDKit          2D

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DTXSID20166258

$$$$

     RDKit          2D

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ClC1=C(Cl)C(=O)C(Cl)(Cl)C1=O

> <DTXSID>
DTXSID90166260

$$$$

     RDKit          2D

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M  END
> <smiles>
ClCCCCC(Cl)=O

> <DTXSID>
DTXSID60166272

$$$$

     RDKit          2D

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> <smiles>
CC(C)[Si](OC(=O)C=C)(C(C)C)C(C)C

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DTXSID10166323

$$$$

     RDKit          2D

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> <smiles>
CCOC1=CC=C(C=C1)N(N=O)C(C)=O

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DTXSID60166479

$$$$

     RDKit          2D

  6  6  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
ClC1=CNN=C1

> <DTXSID>
DTXSID90166523

$$$$

     RDKit          2D

  7  7  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC1=C(Cl)C=NN1

> <DTXSID>
DTXSID50166524

$$$$

     RDKit          2D

 19  9  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
O.O.O.O.O.O.[Pr+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID10166525

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)C1=NOC(C)=C1C(C)=O

> <DTXSID>
DTXSID10166585

$$$$

     RDKit          2D

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> <smiles>
CC1=C2C(=NO1)C(=O)N(N=C2C)C1=CC=CC=C1

> <DTXSID>
DTXSID70166586

$$$$

     RDKit          2D

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> <smiles>
CC1=C2C(=NO1)C(=O)NN=C2C

> <DTXSID>
DTXSID30166587

$$$$

     RDKit          2D

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> <smiles>
CCC(C)(C)C1=CC(OC(=O)NC)=C(Cl)C=C1

> <DTXSID>
DTXSID00166655

$$$$

     RDKit          2D

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DTXSID00166796

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> <smiles>
C\N=N\NC1=CC=CC=C1

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DTXSID50166862

$$$$

     RDKit          2D

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$$$$

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$$$$

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CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(O)COC1=CC=CC2=C1C(=O)C=C(O2)C(=O)OCC

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$$$$

     RDKit          2D

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CN(CCN1C=NC2=C1C(=O)N(C)C(=O)N2C)C1=CC=CC=C1

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$$$$

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$$$$

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$$$$

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DTXSID10167512

$$$$

     RDKit          2D

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DTXSID70167513

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)N1CC=CC2=CC=CC=C12

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DTXSID10167537

$$$$

     RDKit          2D

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> <smiles>
CCN(N=O)C(C)C

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DTXSID10167572

$$$$

     RDKit          2D

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DTXSID30167574

$$$$

     RDKit          2D

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DTXSID90167575

$$$$

     RDKit          2D

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$$$$

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DTXSID10167577

$$$$

     RDKit          2D

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DTXSID70167578

$$$$

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M  END
> <smiles>
CC1=C(CC(O)=O)C2=CC=CC=C2N1C(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID90167696

$$$$

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M  CHG  4   1   3   2  -1  22  -1  42  -1
M  END
> <smiles>
[Al+3].[O-]C(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F.[O-]C(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F.[O-]C(=O)C1=CC=CC=C1NC1=CC=CC(=C1)C(F)(F)F

> <DTXSID>
DTXSID80167766

$$$$

     RDKit          2D

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> <smiles>
O.O.O.O.O.O.[Nd+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID90167777

$$$$

     RDKit          2D

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> <smiles>
CCOP(=O)(OCC)SCCC(F)=C(F)F

> <DTXSID>
DTXSID90167833

$$$$

     RDKit          2D

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> <smiles>
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NCCC(C)(C)C

> <DTXSID>
DTXSID50167950

$$$$

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> <DTXSID>
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> <DTXSID>
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> <DTXSID>
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> <DTXSID>
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$$$$

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$$$$

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CCCC1=C(CC2=CC=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(NCCN2CCOCC2)=NC2=NC=NN12

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> <smiles>
CCCC1=NC2=NC=NN2C(CCC)=C1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <DTXSID>
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CCCC1=C(CC2=CC=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C=NC2=NC=NN12

> <DTXSID>
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$$$$

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O=C1N=C2N=CNN2C(COCC2=CC=CC=C2)=C1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <DTXSID>
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$$$$

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> <DTXSID>
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> <DTXSID>
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DTXSID90169190

$$$$

     RDKit          2D

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DTXSID40169201

$$$$

     RDKit          2D

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[Na+].[O-]C(=O)C1=C(I)C(I)=CC(I)=C1

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DTXSID80169381

$$$$

     RDKit          2D

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CCCCCCCCC(C)(C)C

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DTXSID70169496

$$$$

     RDKit          2D

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CC1=C2C(=NO1)C(=O)NN=C2C1=CC=CC=C1

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DTXSID90169599

$$$$

     RDKit          2D

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CCOC(=O)C1=NOC(C)=C1C(=O)C1=CC=CC=C1

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DTXSID40169605

$$$$

     RDKit          2D

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FCC(=O)NC(=O)NC1=CC=CC=C1

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$$$$

     RDKit          2D

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C1NNCN2CNNCN12

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$$$$

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CCN(CC)CCNC(=O)COC1=CC=C(Cl)C=C1.CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID30169831

$$$$

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$$$$

     RDKit          2D

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NC1=NC2=CC(Cl)=C(O)C=C2O1

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DTXSID60169920

$$$$

     RDKit          2D

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CCOP(=O)(OCC)C1=CC=CC=C1

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DTXSID50169979

$$$$

     RDKit          2D

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> <smiles>
CN(C)CCNN

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DTXSID20169981

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     RDKit          2D

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CNC(=O)OC1=C(C=CC(C)=C1Cl)C(C)C

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DTXSID30170023

$$$$

     RDKit          2D

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CNC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C

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DTXSID90170024

$$$$

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S=C1NN(C(=S)S1)C1=CC=CC=C1

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DTXSID00170151

$$$$

     RDKit          2D

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CC1=CC2=C(C(O)=C1)C(O)=C(C=C2)C1=C(O)C2=C(C=C1)C=C(C)C=C2O

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DTXSID30170169

$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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OCN1C(=O)OC2=C1C=C(Cl)C=C2

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DTXSID80170790

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CSCC(=O)N(C)C(=O)OC1=CC=CC=C1OC(C)C

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DTXSID80170836

$$$$

     RDKit          2D

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CC(C)C1=CC(OC(=O)NCC(=O)CCl)=CC=C1

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DTXSID40170837

$$$$

     RDKit          2D

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DTXSID90170862

$$$$

     RDKit          2D

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DTXSID80170952

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IC1=CC=C(NC2=NN=C(CCN3C4=CC=CC=C4SC4=CC=CC=C34)S2)C=C1

> <DTXSID>
DTXSID30171015

$$$$

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O=C(NC1=NN=C(CCN2C3=CC=CC=C3SC3=CC=CC=C23)S1)C1=CC=CC=C1

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$$$$

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DTXSID40171081

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DTXSID40171187

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FC1=C(Cl)C2=C(N=C(N2)C(F)(F)F)C(Cl)=C1Cl

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DTXSID30171272

$$$$

     RDKit          2D

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CCN(CC)C(=O)CSC1=NN=C(Cl)C=C1

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DTXSID50171370

$$$$

     RDKit          2D

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> <smiles>
ClC(Cl)(Cl)C(=O)NC(=O)NS(=O)(=O)C1=CC=CC=C1

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DTXSID30171434

$$$$

     RDKit          2D

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> <smiles>
COP(=S)(OC)OC1=C(C=C(Cl)C(C)=C1)C(C)C

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DTXSID30171454

$$$$

     RDKit          2D

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> <smiles>
CCSCCOC=C

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DTXSID20171468

$$$$

     RDKit          2D

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Cl.COC1=CC2=C(C=C1)C(C1=CC=C(OCCN3CCCC3)C=C1)=C(CC2)C1=CC=CC=C1

> <DTXSID>
DTXSID30171651

$$$$

     RDKit          2D

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COP(=S)(OC)OC1(C)CCC(CC1)C(C)=C

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DTXSID50171653

$$$$

     RDKit          2D

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O=C(SC(=O)C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID30171696

$$$$

     RDKit          2D

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O=C1CSC2=C(N1)C=CC=N2

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DTXSID60171705

$$$$

     RDKit          2D

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CCOC(=S)SSSSC(=S)OCC

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DTXSID50171714

$$$$

     RDKit          2D

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CCOC(=S)SSSC(=S)OCC

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DTXSID70171716

$$$$

     RDKit          2D

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ClC1=CC=CC(SCC2=NNN=N2)=C1

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DTXSID40171763

$$$$

     RDKit          2D

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CCCCSP(=O)(N(C)C)N(C)C

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DTXSID50171779

$$$$

     RDKit          2D

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> <smiles>
CC1=CC(=S)C(N)=NN1

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DTXSID30171813

$$$$

     RDKit          2D

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[O-]N1C2=CC=CC=C2[N+](=O)C2=C1C=CC1=CC=CC=C21

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DTXSID00171885

$$$$

     RDKit          2D

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CNC(=O)OC1=C(C=CC(C)=C1N(C)C)C(C)C

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DTXSID10171917

$$$$

     RDKit          2D

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CC1=NC2=C(C=CN2)C(NCC2=CC=CC=C2)=N1

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DTXSID30171919

$$$$

     RDKit          2D

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N#CCCOCCCCOCCC#N

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DTXSID60171927

$$$$

     RDKit          2D

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CC(C)C1=CC(OC(=O)N(C)N=O)=CC=C1

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$$$$

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> <smiles>
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> <DTXSID>
DTXSID00172372

$$$$

     RDKit          2D

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> <smiles>
ClC(Cl)=C1C(=O)C(Cl)=C(Cl)C1=O

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DTXSID20172374

$$$$

     RDKit          2D

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ClC1=C(Cl)C(C#N)=C(Cl)C(Cl)=C1C#N

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DTXSID30172385

$$$$

     RDKit          2D

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DTXSID40172396

$$$$

     RDKit          2D

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> <smiles>
CCCCC1=C(O)C=C(O)C=C1

> <DTXSID>
DTXSID50172403

$$$$

     RDKit          2D

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> <smiles>
O.O.O.O.O.[Cu++].[Cu++].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID90172467

$$$$

     RDKit          2D

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> <smiles>
[Cd++].OC(=O)C1=CC=CC=C1[O-].OC(=O)C1=CC=CC=C1[O-]

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DTXSID30172481

$$$$

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     RDKit          2D

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DTXSID00172771

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DTXSID50172822

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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CCN(CC)C(=O)C1=CC=CC=C1O

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$$$$

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DTXSID80172951

$$$$

     RDKit          2D

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CCN(CC)C(=O)C1=CC(O)=C(OC)C=C1

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DTXSID40172952

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COCC[Hg]O[Si](=O)O[Hg]CCOC

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DTXSID80172976

$$$$

     RDKit          2D

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OC1=C(CC2=C(O)C(Cl)=C(Cl)C=C2Cl)C(Cl)=CC(Cl)=C1Cl

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DTXSID00172998

$$$$

     RDKit          2D

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O=C(CN1CCOCC1)N1CN(C(=O)C2=CC=CC=C12)C1=CC=CC=C1

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DTXSID60173007

$$$$

     RDKit          2D

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Cl.O=C(CN1CCOCC1)N1CN(C(=O)C2=CC=CC=C12)C1=CC=CC=C1

> <DTXSID>
DTXSID80173009

$$$$

     RDKit          2D

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OC1=C(I)C(O)=C(I)C=C1I

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DTXSID20173023

$$$$

     RDKit          2D

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CCOC(=O)C1=CNC2=CC(OCC3CC3)=C(OCC3CC3)C=C2C1=O

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$$$$

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CN(C)C1=NC=NC2=C1N=CN2CC1CC1

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$$$$

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$$$$

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$$$$

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O=CN(C1CC1)C1=NC=NC2=C1N=CN2C1CC1

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$$$$

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OCNC(=S)C1=C(Cl)C=CC=C1Cl

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     RDKit          2D

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CCSCCOC1=CC=C(C=C1)[N+]([O-])=O

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     RDKit          2D

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O.O.O.O.O.O.[Gd+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

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DTXSID10173259

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[Cl-].CCSC(=O)NCCC[NH+](C)C

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DTXSID90173297

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     RDKit          2D

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COP(=S)(OC)OC1=CC(SC(C)C)=C(C=C1)[N+]([O-])=O

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DTXSID50173314

$$$$

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Cl.OC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

> <DTXSID>
DTXSID70173336

$$$$

     RDKit          2D

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CCOC(=O)C1=NOC=C1C(=O)C1=CC=CC=C1

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DTXSID90173353

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID20173548

$$$$

     RDKit          2D

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BrC1=CC=C(C=C1)N=C=S

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DTXSID30173594

$$$$

     RDKit          2D

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DTXSID20173629

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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CN(C)CN1C(=O)OC2=C1C=C(Cl)C=C2

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DTXSID20173801

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DTXSID50173910

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     RDKit          2D

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[Ca++].OC1=CC(=C(O)C=C1)S([O-])(=O)=O.OC1=CC(=C(O)C=C1)S([O-])(=O)=O

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DTXSID60173946

$$$$

     RDKit          2D

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> <smiles>
Cl.Cl.OCCN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

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DTXSID70173977

$$$$

     RDKit          2D

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> <smiles>
[Fe++].NCC([O-])=O.NCC([O-])=O

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DTXSID30173978

$$$$

     RDKit          2D

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COC1=CC=C(NC(=O)C(Cl)=C)C=C1

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DTXSID10174004

$$$$

     RDKit          2D

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CC(=O)OCCCC(=O)CBr

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DTXSID60174054

$$$$

     RDKit          2D

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CN1CCN(CC1)C(=S)SSC(=S)N1CCN(C)CC1

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DTXSID90174082

$$$$

     RDKit          2D

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$$$$

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CCOC(=O)COC(=O)C(C)=C

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DTXSID60174291

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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CCN(CC1=CC=CC=C1)N=O

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$$$$

     RDKit          2D

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CCCCOC(=O)C1=CC=C(C=C1)N1N=C(OCCN(CC)CC)C2=CC=CC=C12

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CCCCOC(=O)C1=CC=C(C=C1)N1N=C(OCCN2CCCCC2)C2=CC=CC=C12

> <DTXSID>
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CCCCOC(=O)C1=CC=C(C=C1)N1N=C(OCCCN(C)C)C2=CC=CC=C12

> <DTXSID>
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$$$$

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DTXSID80175684

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     RDKit          2D

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DTXSID80175705

$$$$

     RDKit          2D

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DTXSID50175732

$$$$

     RDKit          2D

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DTXSID40175746

$$$$

     RDKit          2D

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Cl.CC(C)(OC1=CC=C(Cl)C=C1)C(=O)OCC1=CC=CC(CO)=N1

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DTXSID40175887

$$$$

     RDKit          2D

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DTXSID20175941

$$$$

     RDKit          2D

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OCC1(CO)CCC=CC1

> <DTXSID>
DTXSID40175968

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID80176010

$$$$

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> <smiles>
CC(C)C1=CC(C(C)C)=C(N=C=O)C(C(C)C)=C1N=C=O

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DTXSID40176011

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> <smiles>
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)C(=O)N2[C@H]1C([O-])=O

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$$$$

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> <smiles>
CCC1=CC=CC(CC)=C1NC(=O)C1=C(C)N=C(N)S1

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DTXSID60176058

$$$$

     RDKit          2D

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> <smiles>
CC1=C(SC(N)=N1)C(=O)NC1=C(C)C=C(C)C=C1C

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DTXSID50176082

$$$$

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CN(C)C(=O)OC1=CC=CC=C1C1SCCS1

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DTXSID00176097

$$$$

     RDKit          2D

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O=C1NOC2=CC=CC=C12

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$$$$

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C(CN1CCCCC1)N(CC1=CC=CC=N1)C1=CC=CC=C1

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DTXSID40176157

$$$$

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CCC1(CCl)COC1

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DTXSID10176169

$$$$

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[Na+].CC1=NOC([N-]S(=O)(=O)C2=CC=C(N)C=C2)=C1C

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$$$$

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S=C1NCNCN1

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[2H]C([2H])([2H])C#N

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OCC(CO)(CCl)CCl

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COP(=O)(OC)C1=CC=CC=C1

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$$$$

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$$$$

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CC1=C(N)C2=CC=CC=C2C=C1

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$$$$

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$$$$

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$$$$

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[Cd++]

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COP(=O)(OC)OC1=CC(Cl)=C(C=C1)[N+]([O-])=O

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COCC[Hg+].O[Si](O)(O)[O-]

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CC(=O)OC1=C(I)C=C(OC2=C(I)C=C(C=C2I)C(O)=O)C=C1

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COP(=O)(SC)SC

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$$$$

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COP(=O)(OC)OC1=CC(=O)N(CC=C)C(C)=C1

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$$$$

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CS(=O)(=O)N(SC(Cl)(Cl)C(F)(Cl)Cl)C1=CC=C(Cl)C=C1

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CS(=O)(=O)N(SC(Cl)(Cl)C(F)(Cl)Cl)C1=CC=CC=C1

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$$$$

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CCCCC[Sn](=O)CCCCC

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$$$$

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DTXSID90177336

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CN(C(C)=O)C(=O)OC1=CC=CC2=C1OC(C)(C)O2

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DTXSID10177338

$$$$

     RDKit          2D

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CC(=O)N(CC#C)C(=O)OC1=CC=CC2=C1OC(C)(C)O2

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DTXSID70177339

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=CC=CC=C1N=C=O

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DTXSID10177393

$$$$

     RDKit          2D

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> <smiles>
ClC1=CC2=C(OC(=S)N2)C=C1

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DTXSID10177419

$$$$

     RDKit          2D

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> <smiles>
CCC1=CC=CC=C1C=O

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DTXSID70177470

$$$$

     RDKit          2D

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M  END
> <smiles>
CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@@H]2CC[C@H]4N=[N+]=[N-])=C35

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DTXSID90177497

$$$$

     RDKit          2D

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M  END
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COC1=C2O[C@H]3[C@@H](CC[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CCN5C)N=[N+]=[N-]

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DTXSID00177504

$$$$

     RDKit          2D

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BrC1=CN=CN1

> <DTXSID>
DTXSID50177574

$$$$

     RDKit          2D

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BrC1=C(Br)N=CN1

> <DTXSID>
DTXSID10177575

$$$$

     RDKit          2D

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CC(C)CCP(=O)(CCC(C)C)CCC(C)C

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DTXSID20177647

$$$$

     RDKit          2D

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DTXSID70177652

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     RDKit          2D

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DTXSID60177661

$$$$

     RDKit          2D

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CCCCSC1=NC2=CC=CC=C2S1

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DTXSID60177707

$$$$

     RDKit          2D

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OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1

> <DTXSID>
DTXSID10177717

$$$$

     RDKit          2D

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DTXSID80177729

$$$$

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     RDKit          2D

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CCC1(CC)C(=O)C=CN(CN2CCOCC2)C1=O

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DTXSID20177768

$$$$

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$$$$

     RDKit          2D

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DTXSID00177807

$$$$

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$$$$

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$$$$

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CCCCSCCOC(=O)C(C)=C

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DTXSID50177852

$$$$

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$$$$

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DTXSID50177933

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=CC(Cl)=C(Cl)C=C2N1

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DTXSID10177934

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=C(Cl)C(Cl)=C(Cl)C=C2N1

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DTXSID70177935

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=C(N1)C(Cl)=C(Cl)C(Cl)=C2Cl

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DTXSID30177936

$$$$

     RDKit          2D

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DTXSID90177937

$$$$

     RDKit          2D

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DTXSID50177938

$$$$

     RDKit          2D

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CC(=C)C(=O)OC[Si]12OCCN(CCO1)CCO2

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$$$$

     RDKit          2D

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DTXSID00177983

$$$$

     RDKit          2D

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DTXSID50178122

$$$$

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CCOC1=CC=C(NCCC#N)C=C1

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DTXSID90178262

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     RDKit          2D

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DTXSID80178332

$$$$

     RDKit          2D

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> <smiles>
CC(C)[Sn](=O)C(C)C

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DTXSID60178335

$$$$

     RDKit          2D

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CC(C)OCC(=O)OC(=O)C(C)=C

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DTXSID60178350

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     RDKit          2D

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CCCCC(C)(C)CO

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DTXSID50178364

$$$$

     RDKit          2D

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Cl.ClC1=C(Cl)C=C(OCC2=NCCN2)C=C1

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DTXSID40178378

$$$$

     RDKit          2D

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DTXSID50178425

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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ClC1=CC(=CC(Cl)=C1)N1C(=O)CCC1=O

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DTXSID70178821

$$$$

     RDKit          2D

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OCCNC(=O)C1=CC=CC=C1O

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DTXSID30178903

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCOC(=O)N(C1=CC=CC(=C1)C(=O)C1=CC=CC=C1)S(=O)(=O)C(F)(F)F

> <DTXSID>
DTXSID80178938

$$$$

     RDKit          2D

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CCOP(=S)(OCC)OC1=CC(C)=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID50178945

$$$$

     RDKit          2D

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> <smiles>
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> <smiles>
COP(=S)(OC)OC1=C(C)C=C(SC2=CC(C)=C(OP(=S)(OC)OC)C=C2)C=C1

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DTXSID30179036

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     RDKit          2D

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CCN(CC)C(=O)CC1=CC=CC=C1

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DTXSID00179048

$$$$

     RDKit          2D

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> <smiles>
FCC(=O)NCC1=CC=C(Br)C=C1

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DTXSID30179056

$$$$

     RDKit          2D

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NS(=O)(=O)C1CCCCC1

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DTXSID80179127

$$$$

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CN1CC2=CC=CC=C2[C@@H]2CCC3=CC=CC=C3[C@@H]12

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DTXSID70179131

$$$$

     RDKit          2D

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> <smiles>
CC[Hg]OP(O)(=O)O[Hg]CC

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DTXSID50179154

$$$$

     RDKit          2D

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CN(C)C(=S)S[As](C)SC(=S)N(C)C

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DTXSID50179210

$$$$

     RDKit          2D

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C[Si](O)(O)O

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DTXSID10179211

$$$$

     RDKit          2D

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CCOC(OCC)[Si]CNC1=CC=CC=C1

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COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(O)=O)NCCCC1=CC(O)=C(OC)C=C1

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CN1CCN(CC(=O)N\N=C\C2=CC=C(O2)[N+]([O-])=O)CC1

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Cl.Cl.CN1CCN(CC(=O)N\N=C\C2=CC=C(O2)[N+]([O-])=O)CC1

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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DTXSID90179436

$$$$

     RDKit          2D

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DTXSID60179463

$$$$

     RDKit          2D

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$$$$

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DTXSID10179539

$$$$

     RDKit          2D

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M  END
> <smiles>
[O-]S(=O)(=O)C(F)(F)F.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[N+]1=CC=CC=C1

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DTXSID50179755

$$$$

     RDKit          2D

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> <smiles>
OCCC[N+]([O-])=O

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DTXSID10179852

$$$$

     RDKit          2D

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CCOC(=O)N(CC1=CC=CC=C1)C1CC1

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DTXSID90179870

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C(=O)OCC(=O)C1=CC=CC=C1

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DTXSID00179881

$$$$

     RDKit          2D

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> <smiles>
COP(Cl)(Cl)=S

> <DTXSID>
DTXSID10179892

$$$$

     RDKit          2D

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M  END
> <smiles>
[Cu++].[O-]C1=CC(Cl)=C(Cl)C(Cl)=C1.[O-]C1=CC(Cl)=C(Cl)C=C1Cl

> <DTXSID>
DTXSID30179915

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOCCN(CC1=CC=C(OC2=CC=C(C=C2)[N+]([O-])=O)C=C1)C(=O)C(Cl)Cl

> <DTXSID>
DTXSID40179926

$$$$

     RDKit          2D

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C=O.C1CO1.CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1

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DTXSID30179950

$$$$

     RDKit          2D

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DTXSID20180196

$$$$

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$$$$

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$$$$

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DTXSID30180288

$$$$

     RDKit          2D

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[O-][N+](=O)C1=CCCCC1

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DTXSID40180294

$$$$

     RDKit          2D

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> <smiles>
CC1=NN(SC(Cl)(Cl)Cl)C(C)=C1

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DTXSID80180410

$$$$

     RDKit          2D

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> <smiles>
CCC(CC)COCCOC(=O)CCC(=O)OCCOCC(CC)CC

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DTXSID40180411

$$$$

     RDKit          2D

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> <smiles>
ClC(Cl)(Cl)SN1C=CC=N1

> <DTXSID>
DTXSID00180412

$$$$

     RDKit          2D

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> <smiles>
CC(C)(CO)S(C)(=O)=O

> <DTXSID>
DTXSID40180496

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C(O)=O)S(C)(=O)=O

> <DTXSID>
DTXSID00180497

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C(O)=O.CN(C)C(CSC#N)CSC#N

> <DTXSID>
DTXSID50180503

$$$$

     RDKit          2D

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> <smiles>
CCCCC[Sn](CCCCC)(CCCCC)OC(C)=O

> <DTXSID>
DTXSID60180514

$$$$

     RDKit          2D

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> <smiles>
CC[Pb](CC)(CC)OC(C)=O

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DTXSID20180515

$$$$

     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCCC[Pb](CCCC)(CCCC)OC(C)=O

> <DTXSID>
DTXSID80180516

$$$$

     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCCC[Pb](CCCC)(OC(C)=O)OC(C)=O

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DTXSID40180517

$$$$

     RDKit          2D

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CCCC[Ge](CCCC)(CCCC)O[Ge](CCCC)(CCCC)CCCC

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DTXSID00180518

$$$$

     RDKit          2D

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CCCCCCCOCCOCCO

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DTXSID50180629

$$$$

     RDKit          2D

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FC1=CC=CC=C1C1=NCC(=O)N(CC2CC2)C2=C1C=C(Cl)C=C2

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DTXSID20180631

$$$$

     RDKit          2D

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DTXSID00180654

$$$$

     RDKit          2D

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DTXSID20180671

$$$$

     RDKit          2D

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$$$$

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FC(F)(F)C1=NN=C2N1C=CC1=CC=CC=C21

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     RDKit          2D

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CCCC[Sn]1(CCCC)OCCS1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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CNC(=O)OC1=C(C)C=CC(=C1)C(C)C

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$$$$

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OCCNC1CCCCC1

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CC1=CC=CC=C1C1=NC2=C(N)N=C(N)N=C2N=C1N

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$$$$

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COC1=CC(C(N)=O)=C(O)C=C1

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$$$$

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CC(C)(O)CN

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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CC(C)OC1=CC=CC=C1N

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DTXSID20183268

$$$$

     RDKit          2D

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Cl.C(CN1CCCCC1)OC1=CC=CC2=C1OCCO2

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DTXSID30183315

$$$$

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
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CCOCOC(=O)C1=CC=CC=C1NC1=C(Cl)C=CC(C)=C1Cl

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DTXSID20183344

$$$$

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC(C)CNC(=S)NCC(C)C

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DTXSID10183474

$$$$

     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
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CC(C)OB(OC(C)C)OC1=C(C=C(C)C=C1C(C)(C)C)C(C)(C)C

> <DTXSID>
DTXSID40183543

$$$$

     RDKit          2D

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> <smiles>
[Na+].CN(C)C(CSS(O)(=O)=O)CSS([O-])(=O)=O

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DTXSID90183730

$$$$

     RDKit          2D

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M  END
> <smiles>
CN[NH3+].[O-][N+]([O-])=O

> <DTXSID>
DTXSID90183836

$$$$

     RDKit          2D

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M  END
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CCOP(=S)(OCC)OC1=CC=CC=C1[N+]([O-])=O

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DTXSID60183843

$$$$

     RDKit          2D

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COC(=O)CCCCC(=O)OC=C

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DTXSID40183846

$$$$

     RDKit          2D

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DTXSID20183985

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$$$$

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$$$$

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CC(=O)C(C)(C)NC(=O)C1=CC(Cl)=CC(Cl)=C1

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DTXSID20184033

$$$$

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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CCCC(CCC)C(=O)OC1=CC=CC=C1OC

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

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CCCCCCC(=O)NO

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     RDKit          2D

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DTXSID80184554

$$$$

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DTXSID10184628

$$$$

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$$$$

     RDKit          2D

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DTXSID80184630

$$$$

     RDKit          2D

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$$$$

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     RDKit          2D

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ClC1=CC=C(OC(OC2=CC=C(Cl)C=C2)C(=O)OC2CCCCC2)C=C1

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     RDKit          2D

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$$$$

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CCOP(=S)(OCC)OC1=CC(Cl)=C(C=C1)[N+]([O-])=O

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     RDKit          2D

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CC(C)CNC(=O)N1CCNC1=O

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$$$$

     RDKit          2D

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CC(C)C1=CC=C(C=C1)N=C=O

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DTXSID40184999

$$$$

     RDKit          2D

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COC1=NC2=C(O1)C=CC(Cl)=C2

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$$$$

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DTXSID10185039

$$$$

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$$$$

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$$$$

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CCCC1=C(O)C=C(C)C=C1

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DTXSID70185075

$$$$

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DTXSID00185129

$$$$

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FC(F)(F)C1=CC=CC=C1C(Cl)=O

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$$$$

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$$$$

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C1COCCN2CCOCCOCCN(CCO1)CCOC1=CC=CC=C1OCC2

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DTXSID20185181

$$$$

     RDKit          2D

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FC(F)(F)C1=CC=CC(=C1)C(N1C=NC=N1)(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID80185182

$$$$

     RDKit          2D

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Cl.COCC1=C(O)C(C)=NC=C1CO

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DTXSID60185241

$$$$

     RDKit          2D

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ClC(Cl)S(=O)(=O)SC(Cl)(Cl)Cl

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DTXSID40185264

$$$$

     RDKit          2D

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COC1=NC(OC)=NC(Cl)=N1

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DTXSID60185322

$$$$

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Cl[Sn](CC1=CC=CC=C1)(CC1=CC=CC=C1)CC1=CC=CC=C1

> <DTXSID>
DTXSID60185408

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

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$$$$

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     RDKit          2D

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C(CN1CCCC1)OC1=CC=NC2=CC=CC=C12

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     RDKit          2D

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CCCCCCC1=CC=CC=C1O

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     RDKit          2D

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DTXSID70186204

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     RDKit          2D

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CCCC(=O)CC(=O)OCC

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DTXSID00186217

$$$$

     RDKit          2D

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$$$$

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CCOP(=O)(OCC)SC1=CC=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID80186371

$$$$

     RDKit          2D

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> <smiles>
CCN(CC)C(=O)C1=CC(=O)C2=CC=CC=C2O1

> <DTXSID>
DTXSID00186434

$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCOP(=O)(OCC)OC1=C(Cl)C=C(Cl)C=C1

> <DTXSID>
DTXSID40186453

$$$$

     RDKit          2D

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> <smiles>
[Na+].OCC1=C(OCC([O-])=O)C=CC(Cl)=C1

> <DTXSID>
DTXSID20186456

$$$$

     RDKit          2D

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> <smiles>
[Na+].[O-]C(=O)CCC(=O)C1=CC(Cl)=C(C=C1)C1CCCCC1

> <DTXSID>
DTXSID20186476

$$$$

     RDKit          2D

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COC1=C(C=C(C=C1)C(=O)NCC1=CN=CC=C1)C(=O)NCC1=CN=CC=C1

> <DTXSID>
DTXSID40186498

$$$$

     RDKit          2D

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> <smiles>
CCN(N=O)C(=O)NC(N)=O

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DTXSID60186617

$$$$

     RDKit          2D

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OC(=O)CSC1=NC(=NS1)C1=CC=CC=C1

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DTXSID90186625

$$$$

     RDKit          2D

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     RDKit          2D

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CCOP(=S)(SCC)SCC

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DTXSID10187114

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     RDKit          2D

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CC1=CC(=NN1)C1=CC=CC=C1

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DTXSID90187117

$$$$

     RDKit          2D

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NCCOC(=O)C1=CC=CC=C1

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DTXSID70187231

$$$$

     RDKit          2D

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CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1OC(C)=O

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DTXSID10187432

$$$$

     RDKit          2D

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OC1=C(OC2=CC=C(Cl)C=C2)C=CC(Cl)=C1

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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CCOP(=S)(OCC)OC1=CC=C(C=C1)C#N

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$$$$

     RDKit          2D

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OCCOCCOCCOCCOCCOCCOCCOCCOCCO

> <DTXSID>
DTXSID10187492

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=C(N1)C(Cl)=C(Cl)C=C2Cl

> <DTXSID>
DTXSID50187552

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=C(N1)C(Br)=C(Br)C=C2Br

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DTXSID10187553

$$$$

     RDKit          2D

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> <smiles>
CCN(N=O)C(C)(C)C

> <DTXSID>
DTXSID90187591

$$$$

     RDKit          2D

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CN1C(C(=O)NC2=NC=CS2)=C(O)C2=CC=CC=C2S1(=O)=O

> <DTXSID>
DTXSID50187653

$$$$

     RDKit          2D

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Cl.CCN(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O

> <DTXSID>
DTXSID30187757

$$$$

     RDKit          2D

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Cl.CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)C1=CC=CC=C1

> <DTXSID>
DTXSID90187758

$$$$

     RDKit          2D

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> <smiles>
O.O.O.FC(F)(F)C(=O)C(F)(F)F

> <DTXSID>
DTXSID50187794

$$$$

     RDKit          2D

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ClC(Cl)=C1C(Cl)(Cl)C(Cl)=C(Cl)C1(Cl)Cl

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DTXSID70187812

$$$$

     RDKit          2D

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CN1C(C(=O)NC2=CC=CC=C2)=C(O)C2=CC=CC=C2S1(=O)=O

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DTXSID00187825

$$$$

     RDKit          2D

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> <smiles>
COC(CNC(=O)C=C)OC

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DTXSID30187833

$$$$

     RDKit          2D

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> <smiles>
O=C1NC=CC(=O)O1

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DTXSID30187878

$$$$

     RDKit          2D

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> <smiles>
CC1=COCC1

> <DTXSID>
DTXSID90187879

$$$$

     RDKit          2D

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CCN(CC)CCN1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID30187914

$$$$

     RDKit          2D

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Cl.CN1N=C(C)C2=C1OC1=CC=CC=C1CN2

> <DTXSID>
DTXSID40187945

$$$$

     RDKit          2D

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Cl.COC1=C(OCCCCN2CCN(CC2)C2=CC=CC=C2)C=CC(=C1)C(C)=O

> <DTXSID>
DTXSID60187962

$$$$

     RDKit          2D

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OC1=CC=C(NC(=O)C=C)C=C1

> <DTXSID>
DTXSID00188014

$$$$

     RDKit          2D

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     RDKit          2D

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CCC(C)(OC)OC

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$$$$

     RDKit          2D

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OC(=O)COC1=NN(C2=C1C=CC=N2)C1=CC=CC(=C1)C(F)(F)F

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DTXSID80188138

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$$$$

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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OC(=C)C(O)=O

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$$$$

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$$$$

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> <smiles>
COC1=CC=C(C=C1)S(=O)(=O)NC1=NN=C(S1)C(C)(C)C

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DTXSID10189173

$$$$

     RDKit          2D

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> <smiles>
CC1(CCCC1)NC(N)=O

> <DTXSID>
DTXSID40189202

$$$$

     RDKit          2D

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CS(=O)(=O)C1=CC=C(CN(CCO)C(=O)C(Cl)Cl)C=C1

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DTXSID40189222

$$$$

     RDKit          2D

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> <smiles>
C=CCSC1=NCCS1

> <DTXSID>
DTXSID30189231

$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CC(C)CC1=NN=C(NS(=O)(=O)C2=CC=C(C)C=C2)S1

> <DTXSID>
DTXSID40189242

$$$$

     RDKit          2D

 19  9  0  0  0  0  0  0  0  0999 V2000
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O.O.O.O.O.O.[Dy+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID50189253

$$$$

     RDKit          2D

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> <smiles>
O.O.O.O.O.O.[Ho+3].[O-][N+]([O-])=O.[O-][N+]([O-])=O.[O-][N+]([O-])=O

> <DTXSID>
DTXSID10189254

$$$$

     RDKit          2D

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M  END
> <smiles>
OCCN(CC1=CC=C(OC2=CC=C(C=C2)[N+]([O-])=O)C=C1)C(=O)C(Cl)Cl

> <DTXSID>
DTXSID30189296

$$$$

     RDKit          2D

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C(NC1=CC=CC=C1)[Si]12OCCN(CCO1)CCO2

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID70190169

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=C(N1)C=C(Br)C=C2

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DTXSID80190170

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=C(N1)C=C(C=C2)C#N

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DTXSID40190171

$$$$

     RDKit          2D

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NC1=CC2=C(C=C1)N=C(N2)C(F)(F)F

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$$$$

     RDKit          2D

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CC(C)(C)C1=CC2=C(C=C1)N=C(N2)C(F)(F)F

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$$$$

     RDKit          2D

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FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2

> <DTXSID>
DTXSID60190193

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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COC1=C2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5CC(C=C1)=C2[C@@]34CC[N@+]5(C)[O-]

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID50190824

$$$$

     RDKit          2D

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ClC1=CC(Cl)=NC(=N1)C1=CC=CC=C1

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DTXSID90190843

$$$$

     RDKit          2D

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CN(SC(Cl)(Cl)Cl)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

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DTXSID00190879

$$$$

     RDKit          2D

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NC1=C(I)C(C(Cl)=O)=C(I)C(C(Cl)=O)=C1I

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DTXSID20190891

$$$$

     RDKit          2D

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FC(F)(F)C(Cl)(Cl)C(Cl)(Cl)C(F)(F)F

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DTXSID70190947

$$$$

     RDKit          2D

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CCN[C@H](C)CC1=CC(=CC=C1)C(F)(F)F

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DTXSID60191009

$$$$

     RDKit          2D

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FC(F)(C#N)C(F)(F)C(F)(F)C(F)(F)C#N

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DTXSID30191036

$$$$

     RDKit          2D

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OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F

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DTXSID50191038

$$$$

     RDKit          2D

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FC(F)(C#N)C(F)(F)C(F)(F)C#N

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DTXSID20191040

$$$$

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DTXSID80191066

$$$$

     RDKit          2D

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DTXSID70191075

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=C(N1)C=C(I)C=C2

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DTXSID90191077

$$$$

     RDKit          2D

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CC1=CC(C)=C(O)C(CCCCC2=CC(C)=CC(C)=C2O)=C1

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DTXSID30191152

$$$$

     RDKit          2D

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> <smiles>
CCOP(=S)(OCC)SCCSCC(=O)NC

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DTXSID10191155

$$$$

     RDKit          2D

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> <smiles>
OC1=CC=CC(C(=O)C2=CC(O)=C(O)C=C2)=C1O

> <DTXSID>
DTXSID60191165

$$$$

     RDKit          2D

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DTXSID00191240

$$$$

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DTXSID40191562

$$$$

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DTXSID40191567

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     RDKit          2D

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$$$$

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     RDKit          2D

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> <smiles>
CCCCCC(=O)C1=CC=C(N)C=C1

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DTXSID40191628

$$$$

     RDKit          2D

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DTXSID00191644

$$$$

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> <smiles>
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DTXSID10191695

$$$$

     RDKit          2D

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> <smiles>
CCOP(=O)(OCC)OC(=C)C1=C(Cl)C=C(Cl)C=C1

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DTXSID50191699

$$$$

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CCC1=CC=CC(CC)=C1N(CC(O)=O)C(=O)CCl

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DTXSID80192119

$$$$

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DTXSID50192126

$$$$

     RDKit          2D

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DTXSID00192277

$$$$

     RDKit          2D

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COC1=CC2=C(C=C1)C=C(C=C2)C(C)=O

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DTXSID60192278

$$$$

     RDKit          2D

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DTXSID30192280

$$$$

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$$$$

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OC(=O)C1=CC=CC=C1NC1=CC(=C(O)C=C1)C(F)(F)F

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DTXSID80192311

$$$$

     RDKit          2D

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DTXSID70192406

$$$$

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DTXSID50192500

$$$$

     RDKit          2D

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DTXSID80192578

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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NC(=S)NNCNNC(N)=S

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DTXSID00192717

$$$$

     RDKit          2D

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CCOP(=S)(OCC)OC1=CN=C(F)C=C1

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DTXSID10192728

$$$$

     RDKit          2D

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DTXSID10192783

$$$$

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$$$$

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     RDKit          2D

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CCC1(CC)OC2=C(O1)C(OC(=O)NC)=CC=C2

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$$$$

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DTXSID60193922

$$$$

     RDKit          2D

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DTXSID80193924

$$$$

     RDKit          2D

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DTXSID30194007

$$$$

     RDKit          2D

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CCCSP(=O)(OC)SCCC

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DTXSID80194012

$$$$

     RDKit          2D

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DTXSID80194052

$$$$

     RDKit          2D

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NC1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=C(N)C=C1

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DTXSID90194104

$$$$

     RDKit          2D

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CC1=CC(C)(C)NC2=C1C=C(CC1=CC3=C(NC(C)(C)C=C3C)C=C1)C=C2

> <DTXSID>
DTXSID30194128

$$$$

     RDKit          2D

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DTXSID40194134

$$$$

     RDKit          2D

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     RDKit          2D

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CCCC[Sn](CCCC)(CCCC)CCCSC(C)=O

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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CCOP(=O)(OCC)SCC(C)(SCC)SCC

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=C(Cl)C(Cl)=C(Cl)C2=C1NC(=N2)C(F)(F)F

> <DTXSID>
DTXSID50194867

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     RDKit          2D

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> <smiles>
[O-][N+](=O)C1=C(Cl)C2=C(NC(=N2)C(F)(F)F)C(Cl)=C1Cl

> <DTXSID>
DTXSID10194868

$$$$

     RDKit          2D

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> <smiles>
[Na].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)S(C)(=O)=O)C3C=CC=CC=3)C(=O)N2[C@H]1C(O)=O

> <DTXSID>
DTXSID60194898

$$$$

     RDKit          2D

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> <smiles>
CC(C)OC(=O)N(OC(C)=O)C1=CC=CC=C1

> <DTXSID>
DTXSID70194960

$$$$

     RDKit          2D

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> <smiles>
CCCCOCCOC=C

> <DTXSID>
DTXSID30195054

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CCCCCCl

> <DTXSID>
DTXSID50195076

$$$$

     RDKit          2D

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> <smiles>
NC1=C(Cl)C(Cl)=C(CC2=C(Cl)C(Cl)=C(N)C=C2)C=C1

> <DTXSID>
DTXSID10195077

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=NC2=C(N1)C=C(Cl)C=C2Cl

> <DTXSID>
DTXSID40195106

$$$$

     RDKit          2D

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DTXSID00195107

$$$$

     RDKit          2D

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[O-][N+](=O)C1=CC2=C(N=C(N2)C(F)(F)F)C(Cl)=C1

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DTXSID60195108

$$$$

     RDKit          2D

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FC(F)(F)C1=NC2=C(N1)C(Br)=C(Cl)C(Cl)=C2Cl

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DTXSID20195109

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=NC2=C(Br)C=CC(Br)=C2N1

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DTXSID30195110

$$$$

     RDKit          2D

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> <smiles>
CC1=C(Cl)C2=C(N=C(N2)C(F)(F)F)C(Cl)=C1Cl

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DTXSID90195111

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C(OP(=O)(OC2=CC=C(N)C=C2)OC2=CC=C(N)C=C2)C=C1

> <DTXSID>
DTXSID90195136

$$$$

     RDKit          2D

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COP(=S)(OC)SCC1=NC(=O)ON1

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DTXSID20195346

$$$$

     RDKit          2D

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OCCNCC(O)CNCCO

> <DTXSID>
DTXSID90195398

$$$$

     RDKit          2D

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NC1=CC2=C(SC(=N2)C2=CC=CC=C2)C=C1

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DTXSID50195758

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COC(=O)C1=C(CCCC1)C(=O)OC

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Cl.NC(=N)SCC1=CC=C(C=C1)[N+]([O-])=O

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CN[C@@H](C)CC1CCCCC1.CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1

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DTXSID90195974

$$$$

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OCC1=C(F)C(F)=C(F)C(F)=C1F

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DTXSID00196013

$$$$

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CCCCOCCOCC

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$$$$

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[Na+].[O-][N+](=O)C1=CC(=C(Cl)C(=C1)S([O-])(=O)=O)[N+]([O-])=O

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> <smiles>
NC1=NC=C2NC=NC2=N1

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DTXSID40196416

$$$$

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> <smiles>
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DTXSID90196527

$$$$

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CCCCN(CC)N=O

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DTXSID50196528

$$$$

     RDKit          2D

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> <smiles>
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DTXSID90196603

$$$$

     RDKit          2D

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> <smiles>
CC(C)[Ge](C(C)C)(C(C)C)C(C)C

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DTXSID00196659

$$$$

     RDKit          2D

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> <smiles>
NC1=CC=C(OC(F)(F)F)C=C1

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DTXSID70196722

$$$$

     RDKit          2D

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COC(=O)C(C(C)=O)C(C)=O

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DTXSID80196753

$$$$

     RDKit          2D

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> <smiles>
[Na+].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COS([O-])(=O)=O

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DTXSID80196879

$$$$

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N#C[Se]CC1=CC=CC=C1

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DTXSID70196924

$$$$

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DTXSID40196971

$$$$

     RDKit          2D

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NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

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$$$$

     RDKit          2D

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COC1=CC2=CC=CC=C2NC2=CC=CC=C12

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DTXSID20196999

$$$$

     RDKit          2D

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CC1=CC(C)(C)CC(=O)C1

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DTXSID90197034

$$$$

     RDKit          2D

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O=C1CCCCC(=O)N1

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DTXSID70197077

$$$$

     RDKit          2D

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OC(=O)C1=CC=CC=C1C(=O)NC1=CC=CC=C1

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DTXSID00197080

$$$$

     RDKit          2D

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> <smiles>
CS(=O)(=O)N(CCI)CCI

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DTXSID70197092

$$$$

     RDKit          2D

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CS(=O)(=O)OCCN(CCOS(C)(=O)=O)S(C)(=O)=O

> <DTXSID>
DTXSID30197093

$$$$

     RDKit          2D

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> <smiles>
CCSC(=S)N(CC)CC

> <DTXSID>
DTXSID00197126

$$$$

     RDKit          2D

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NC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

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DTXSID60197147

$$$$

     RDKit          2D

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CNC(=O)OC1=C2OC(C)(C)CC2=C(C)C=C1

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CC(=C)CC#N

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DTXSID20197507

$$$$

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COC1=C(Cl)C=C(C=C1)[N+]([O-])=O

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DTXSID50197717

$$$$

     RDKit          2D

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DTXSID10197773

$$$$

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C(CN1CCOCC1)CN1C2=CC=CC=C2SC2=CC=CC=C12

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$$$$

     RDKit          2D

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CN(C)C1=CC2=NC3=C(C=CC(=C3)N(C)C)C=C2C=C1

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DTXSID60197783

$$$$

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NC(=S)NC1=CC(Cl)=CC=C1

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$$$$

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$$$$

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CC(C)OP(=S)(OC(C)C)S[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1

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DTXSID50197818

$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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DTXSID50197853

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     RDKit          2D

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CN(CC1=C(Cl)C=C(Cl)C=C1)S(N)(=O)=O

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DTXSID80197927

$$$$

     RDKit          2D

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> <smiles>
O=C(NC1CCCCC1)NC1=CC=CC=N1

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DTXSID90197958

$$$$

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> <smiles>
CCN1C=CC(C=C1)=C1C(=O)C2=CC=CC=C2C1=O

> <DTXSID>
DTXSID50198082

$$$$

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CC(C)N1C=CC(C=C1)=C1C(=O)C2=CC=CC=C2C1=O

> <DTXSID>
DTXSID10198083

$$$$

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> <smiles>
CCCSC1=C(Cl)C=CC(OC2=CC=C(C=C2)[N+]([O-])=O)=C1

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DTXSID20198099

$$$$

     RDKit          2D

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> <smiles>
[Na+].[Na+].NC1=CC(C([O-])=O)=C(OS([O-])(=O)=O)C=C1

> <DTXSID>
DTXSID50198128

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1F

> <DTXSID>
DTXSID90198187

$$$$

     RDKit          2D

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M  END
> <smiles>
[Br-].CCC[N+](C)(C)CCCNC1=C2C(=O)C3=CC=CC=C3C(=O)C2=C(NC)C=C1

> <DTXSID>
DTXSID50198249

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=NN(CC2=CC=C(Cl)C=C2)C2=CC=CC=C12

> <DTXSID>
DTXSID70198266

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CCC([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O

> <DTXSID>
DTXSID40198293

$$$$

     RDKit          2D

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> <smiles>
CNC1=NC(N2CCN(C)CC2)=C(SC)C(Cl)=N1

> <DTXSID>
DTXSID20198377

$$$$

     RDKit          2D

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> <smiles>
NC(=S)SSC(N)=S

> <DTXSID>
DTXSID00198451

$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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CCSN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

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$$$$

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COP(=S)(OC)OC1=CC(Cl)=C(C(Cl)=C1)[N+]([O-])=O

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DTXSID30198621

$$$$

     RDKit          2D

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$$$$

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CCCCSN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

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DTXSID20198711

$$$$

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$$$$

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$$$$

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     RDKit          2D

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$$$$

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CC1=NSC(NC(=O)C2=CC=CC=C2)=C1C(=O)NC1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID70199278

$$$$

     RDKit          2D

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[Na+].N\C(N\C(N)=N\P(O)([O-])=O)=N/CC1=CC=CC=C1

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DTXSID30199279

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     RDKit          2D

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CCS(=O)(=O)CCO

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DTXSID50199296

$$$$

     RDKit          2D

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COP(=S)(OC)SCN1N=CC=CC1=O

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DTXSID50199352

$$$$

     RDKit          2D

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CCOP(=S)(OCC)SCN1N=CC=CC1=O

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DTXSID10199353

$$$$

     RDKit          2D

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CC(C)OP(=S)(OC(C)C)SCN1N=CC=CC1=O

> <DTXSID>
DTXSID70199354

$$$$

     RDKit          2D

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COP(=S)(OC)SCN1N=C(C)C=CC1=O

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DTXSID30199355

$$$$

     RDKit          2D

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CCOP(=S)(OCC)SCN1N=C(C)C=CC1=O

> <DTXSID>
DTXSID90199356

$$$$

     RDKit          2D

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CC(C)OP(=S)(OC(C)C)SCN1N=C(C)C=CC1=O

> <DTXSID>
DTXSID50199357

$$$$

     RDKit          2D

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CCOP(=O)(OCC)SCN1N=C(C)C=CC1=O

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DTXSID10199358

$$$$

     RDKit          2D

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CCC1=NN(CSP(=S)(OC)OC)C(=O)C=C1

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DTXSID70199359

$$$$

     RDKit          2D

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CCOP(=S)(OCC)SCN1N=C(CC)C=CC1=O

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DTXSID80199360

$$$$

     RDKit          2D

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COP(=S)(OC)SCN1N=C(C=CC1=O)C1=CC=CC=C1

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DTXSID40199361

$$$$

     RDKit          2D

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CCOP(=S)(OCC)SCN1N=C(C=CC1=O)C1=CC=CC=C1

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DTXSID00199362

$$$$

     RDKit          2D

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CC(C)OP(=S)(OC(C)C)SCN1N=C(C=CC1=O)C1=CC=CC=C1

> <DTXSID>
DTXSID60199363

$$$$

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CC(C)OP(=S)(OC(C)C)SCN1N=C(Cl)C=CC1=O

> <DTXSID>
DTXSID20199364

$$$$

     RDKit          2D

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COP(=S)(OC)SCN1N=C(Br)C=CC1=O

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DTXSID80199365

$$$$

     RDKit          2D

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CCOP(=S)(OCC)SCN1N=C(Br)C=CC1=O

> <DTXSID>
DTXSID40199366

$$$$

     RDKit          2D

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COP(=S)(OC)SCN1N=C(Cl)C(C)=CC1=O

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DTXSID00199367

$$$$

     RDKit          2D

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CCOP(=S)(OCC)SCN1N=C(Cl)C(C)=CC1=O

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DTXSID60199368

$$$$

     RDKit          2D

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CC(C)OP(=S)(OC(C)C)SCN1N=C(Cl)C(C)=CC1=O

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DTXSID20199369

$$$$

     RDKit          2D

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CCOP(=O)(OCC)SCN1N=C(Cl)C(C)=CC1=O

> <DTXSID>
DTXSID30199370

$$$$

     RDKit          2D

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CCOP(=O)(OCC)SCN1N=CC=CC1=O

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DTXSID20199384

$$$$

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DTXSID90199391

$$$$

     RDKit          2D

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COP(=S)(OC)SCN1N=C(Cl)C(Cl)=CC1=O

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DTXSID30199416

$$$$

     RDKit          2D

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CCOP(=S)(OCC)SCN1N=C(Cl)C(Cl)=CC1=O

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DTXSID90199417

$$$$

     RDKit          2D

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O=C(CC1=CC=C(C=C1)C1=CC=CC=C1)NC1=CC=CC=N1

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DTXSID10199459

$$$$

     RDKit          2D

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Cl.CN(C)C(=O)C1=C(N=C(S1)C1=CN=CC=C1)C1=CC=CC=C1

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DTXSID90199477

$$$$

     RDKit          2D

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NCCNCCNCC1=CC=CC=C1O

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DTXSID00199488

$$$$

     RDKit          2D

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OC(=O)C1=CC=CC=C1NC1=C(Cl)C=C(Cl)C2=CC=CC=C12

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DTXSID10199611

$$$$

     RDKit          2D

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DTXSID90199614

$$$$

     RDKit          2D

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DTXSID30200016

$$$$

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DTXSID90200113

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     RDKit          2D

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DTXSID80200122

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     RDKit          2D

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NC1=NC2=C(O1)C=C(Br)C=C2

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DTXSID40200123

$$$$

     RDKit          2D

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DTXSID60200125

$$$$

     RDKit          2D

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DTXSID10200130

$$$$

     RDKit          2D

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DTXSID50200255

$$$$

     RDKit          2D

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DTXSID30200258

$$$$

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$$$$

     RDKit          2D

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M  END
> <smiles>
[Mn++].[S-]C(=S)NCCNC([S-])=S.COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC

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DTXSID20200606

$$$$

     RDKit          2D

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> <smiles>
OCCOCCOC(=O)CCl

> <DTXSID>
DTXSID10200615

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CCCCC#N

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DTXSID70200616

$$$$

     RDKit          2D

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ClCCOP(=O)(OCCCl)OC=C(Cl)Cl

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DTXSID20200626

$$$$

     RDKit          2D

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> <smiles>
CNC(=O)OC1=CC=C(O)C2=CC=CC=C12

> <DTXSID>
DTXSID00200629

$$$$

     RDKit          2D

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CCOP(=O)(OCC)N(C)C1=CC=CC=C1

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DTXSID60200645

$$$$

     RDKit          2D

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> <smiles>
COC(=O)C(C)=C.CCC[Sn](CCC)(CCC)OC(=O)C(C)=C.CCCC[Sn](CCCC)(CCCC)OC(=O)C(C)=C

> <DTXSID>
DTXSID50200654

$$$$

     RDKit          2D

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CC1=C(OCC(=O)NC2=CC=CC=C2)C=CC(Cl)=C1

> <DTXSID>
DTXSID00200700

$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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> <smiles>
CC(C)(C)C1=CC(=C(O)C(S)=C1)C(C)(C)C

> <DTXSID>
DTXSID10201763

$$$$

     RDKit          2D

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> <smiles>
OC(=O)C1=C(O)C=CC(=C1)N1C2=C(C=C1C1=CC=CC=C1)C1=CC=CC=C1CC2

> <DTXSID>
DTXSID80201811

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=NC2=C(Br)C(Cl)=C(Cl)C=C2N1

> <DTXSID>
DTXSID40201857

$$$$

     RDKit          2D

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> <smiles>
FC(F)(F)C1=NC2=C(Br)C(Cl)=C(Br)C=C2N1

> <DTXSID>
DTXSID00201858

$$$$

     RDKit          2D

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CS(=O)(=O)OC(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID60201879

$$$$

     RDKit          2D

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> <smiles>
CCN1CCC(C1)=C(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID30201962

$$$$

     RDKit          2D

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ClC1=CC=C(C=C1)N1CCN(C1C(Cl)(Cl)Cl)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID20201991

$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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DTXSID70202458

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DTXSID50202496

$$$$

     RDKit          2D

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DTXSID90202556

$$$$

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CCOC(=O)C(=O)NC1=C(C(N)=O)C(OC)=CC=C1

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DTXSID70202599

$$$$

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CN1C(CC2=CC=C(N)C=C2)=NC2=C1C(=O)N(C)C(=O)N2C

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DTXSID10202619

$$$$

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DTXSID30202631

$$$$

     RDKit          2D

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OC(=O)CNC(=O)CCCCCCCCC=C

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DTXSID30202671

$$$$

     RDKit          2D

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CN(N=O)C1CCCCC1

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DTXSID40202687

$$$$

     RDKit          2D

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CC(=O)OC(OC(C)=O)C(Cl)=C

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DTXSID50203024

$$$$

     RDKit          2D

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DTXSID20203056

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CCNC(=O)CC1=CC=CC=C1

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DTXSID30203103

$$$$

     RDKit          2D

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CNC(=O)C1=NN(C(OC)=C1)C1=CC(Cl)=CC=C1

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DTXSID80203173

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NC1=NCCS1.CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID70203208

$$$$

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COCCN1C=CC(C=C1)=C1C(=O)C2=CC=CC=C2C1=O

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DTXSID60203252

$$$$

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DTXSID70203420

$$$$

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$$$$

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$$$$

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CN1C(=O)OC2=C1C=CC(=C2)C(=O)C1=CC=CC=C1

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$$$$

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$$$$

     RDKit          2D

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$$$$

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> <smiles>
CO[C@@H]1[C@@H](C)[C@]2(O[C@]1(C)C1CC[C@H](O1)[C@H]1CC[C@@H](O1)C1O[C@](C)(O)[C@H](C)C[C@@H]1C)O[C@H](C[C@@H]1O[C@](O)([C@@H](C)C(O)=O)[C@H](C)[C@H](OC)[C@@]1(C)O[C@H]1CC[C@H](OC)[C@@H](C)O1)C[C@@H](OC)[C@H]2C

> <DTXSID>
DTXSID70203440

$$$$

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> <smiles>
[Na+].[Na+].CC1=C2NC(=O)C(C2=CC=C1)(C1=CC=C(OS([O-])(=O)=O)C=C1)C1=CC=C(OS([O-])(=O)=O)C=C1

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DTXSID40203452

$$$$

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> <smiles>
ClC1=CC=C(C=C1)C(=O)C1=CC=CC=C1C1=NC=CN1

> <DTXSID>
DTXSID40203457

$$$$

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> <DTXSID>
DTXSID00203458

$$$$

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Cl.ClC1=CC=C(CN2CCN=C2C2=CC=CC=C2)C=C1

> <DTXSID>
DTXSID60203459

$$$$

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DTXSID70203460

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DTXSID30203461

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DTXSID40203538

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     RDKit          2D

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> <DTXSID>
DTXSID90203588

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> <smiles>
O.[Na+].[Na+].[Na+].[K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

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DTXSID60203595

$$$$

     RDKit          2D

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OC(=O)COC(C(O)=O)C(O)=O

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DTXSID90203700

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     RDKit          2D

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> <DTXSID>
DTXSID70203743

$$$$

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> <smiles>
Cl.FC1=CC=C(N\C(=N\C2CCCCC2)C2=CC=CC=C2)C=C1

> <DTXSID>
DTXSID30203744

$$$$

     RDKit          2D

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> <smiles>
Cl.ClC1=CC(Cl)=C(N\C(=N\C2CCCCC2)C2=CC=CC=C2)C=C1

> <DTXSID>
DTXSID90203745

$$$$

     RDKit          2D

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> <smiles>
Cl.BrC1=CC=C(N\C(=N\C2CCCCC2)C2=CC=CC=C2)C=C1

> <DTXSID>
DTXSID50203746

$$$$

     RDKit          2D

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> <smiles>
Cl.COC1=C(N\C(=N\C2CCCCC2)C2=CC=CC=C2)C=C(Cl)C=C1

> <DTXSID>
DTXSID10203747

$$$$

     RDKit          2D

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Cl.COC1=C(N\C(=N\C2CCCCC2)C2=CC=CC=C2C)C=C(Cl)C=C1

> <DTXSID>
DTXSID70203748

$$$$

     RDKit          2D

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Cl.COC1=C(N\C(=N\C2CCCCC2)C2=CC=CC(C)=C2)C=C(Cl)C=C1

> <DTXSID>
DTXSID30203749

$$$$

     RDKit          2D

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DTXSID00204329

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C\N=C(/N)N(C)C(N)=N.CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O

> <DTXSID>
DTXSID30204514

$$$$

     RDKit          2D

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ClC1=CC=CC(Cl)=C1C1C(=O)C2=CC=CC=C2C1=O

> <DTXSID>
DTXSID00204561

$$$$

     RDKit          2D

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COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1N(C)C

> <DTXSID>
DTXSID90204616

$$$$

     RDKit          2D

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> <smiles>
OC1=C(C=C(Cl)C=C1C(=O)NC1=CC(Cl)=C(Cl)C=C1Cl)C1=CC=CC=C1

> <DTXSID>
DTXSID80204620

$$$$

     RDKit          2D

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OC1=C(C=C(Cl)C=C1C(=O)NC1=C(Cl)C=CC(Cl)=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID40204621

$$$$

     RDKit          2D

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CNC1=CC=C(C=C1)C(O)(C1=CC=C(C=C1)N(C)C)C1=CC=C(C=C1)N(C)C

> <DTXSID>
DTXSID00204642

$$$$

     RDKit          2D

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> <DTXSID>
DTXSID40204646

$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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OC1=C(CNCCCl)C=C(C=C1)[N+]([O-])=O

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$$$$

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$$$$

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$$$$

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$$$$

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OC1=C(C2=CC=CC=C2C=C1)S(O)(=O)=O

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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> <smiles>
ClC1=CC=C(C=C1)C(=O)NC(CCC1=CC2=C(OCO2)C=C1)CCC1=CC2=C(OCO2)C=C1

> <DTXSID>
DTXSID10205443

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     RDKit          2D

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> <smiles>
O=C(NC(CCC1=CC2=C(OCO2)C=C1)CCC1=CC2=C(OCO2)C=C1)C1=CC2=CC=CC=C2O1

> <DTXSID>
DTXSID70205444

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCCC(CCC1=CC2=C(OCO2)C=C1)CCC1=CC2=C(OCO2)C=C1

> <DTXSID>
DTXSID30205445

$$$$

     RDKit          2D

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> <smiles>
NC1=C(Cl)C=C(C=C1Cl)C(O)=O

> <DTXSID>
DTXSID30205526

$$$$

     RDKit          2D

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> <smiles>
FC1=C(F)C(N2C(=O)C=CC2=O)=C(F)C(N2C(=O)C=CC2=O)=C1F

> <DTXSID>
DTXSID00205573

$$$$

     RDKit          2D

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M  END
> <smiles>
ClC1=CC=C(CC2=CC=C(OCC(=O)OCC3=CN=CC=C3)C=C2)C=C1

> <DTXSID>
DTXSID30205703

$$$$

     RDKit          2D

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> <smiles>
OC(=O)CC(O)(CC(O)=O)C(O)=O.C(CC1=CC2=C(OCO2)C=C1)C(CCC1=CC2=C(OCO2)C=C1)N1CCCC1

> <DTXSID>
DTXSID60205812

$$$$

     RDKit          2D

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> <smiles>
OC1=C(O)C=C(CC(=O)C2=C(O)C(O)=C(O)C=C2)C=C1

> <DTXSID>
DTXSID00205816

$$$$

     RDKit          2D

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> <smiles>
CCOC(=O)C(C)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID20205818

$$$$

     RDKit          2D

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> <smiles>
CC1=C(C)N=C(NS(=O)(=O)C2=CC=C(N)C=C2)O1.COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC

> <DTXSID>
DTXSID10205827

$$$$

     RDKit          2D

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CNC(=O)OC1=CC=CC2=C1C=CC=C2O

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DTXSID90205840

$$$$

     RDKit          2D

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CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21

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     RDKit          2D

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CCCCC1=C(O)C=C(C)C=C1

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DTXSID50205962

$$$$

     RDKit          2D

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CCN(C(=O)OC1=CC=CC(NC(=O)OC(C)C)=C1)C1=CC=CC=C1

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DTXSID80205970

$$$$

     RDKit          2D

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CCP(=S)(CC)OC1=CC(Cl)=C(Cl)C=C1Cl

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$$$$

     RDKit          2D

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[2H]OP([2H])([2H])=O

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$$$$

     RDKit          2D

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Cl.CN(C)CCCN1N=C(C2=C1C=CC(C)=C2)C1=CC=CC=C1

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$$$$

     RDKit          2D

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COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCNCC1

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DTXSID80206341

$$$$

     RDKit          2D

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CN1C(=O)OC2=C1C=C(Cl)C=C2

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DTXSID00206621

$$$$

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CCN1C(=O)OC2=C1C=C(Cl)C=C2

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$$$$

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$$$$

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CC(C)(C)N1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1

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$$$$

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C1CSC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1

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$$$$

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> <smiles>
O=C(CCC1=CC=CC=C1)OC1=C(OC(=O)CCC2=CC=CC=C2)C(=O)OC1=O

> <DTXSID>
DTXSID80207090

$$$$

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> <smiles>
ClCCC(=O)OC1=C(OC(=O)CCCl)C(=O)OC1=O

> <DTXSID>
DTXSID40207091

$$$$

     RDKit          2D

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> <smiles>
CCCOC(=O)C1=C(O)C(O)=C(S1)C(=O)OCCC

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DTXSID70207120

$$$$

     RDKit          2D

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> <smiles>
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Ce+3].[Ce+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O

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DTXSID50207244

$$$$

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> <smiles>
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C(C)=O

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DTXSID90207349

$$$$

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> <smiles>
ClC1=CC(=CC2=C1OC1=C(C=CC=N1)C2=O)C1=NNN=N1

> <DTXSID>
DTXSID50207421

$$$$

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     RDKit          2D

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     RDKit          2D

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DTXSID70207660

$$$$

     RDKit          2D

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DTXSID00207693

$$$$

     RDKit          2D

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CC1=CC=C(C=C1)C1=NCOCS1

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$$$$

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> <smiles>
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DTXSID50207724

$$$$

     RDKit          2D

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CC1(C)OC(C)(C)C2=C1N=NC(C1=CC=C(C=C1)[N+]([O-])=O)=[N+]2[O-]

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$$$$

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DTXSID20208066

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CCOC1=C(OCC)C=C(C=C1)C(=O)NCC1=CC=C(OCCNC)C=C1

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DTXSID40208104

$$$$

     RDKit          2D

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CP(C)C

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$$$$

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NC(=O)C1(CCN(CCCN2C3=CC=CC=C3CCC3=CC=CC=C23)CC1)N1CCCCC1

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$$$$

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CCOP(=O)(OCC)SC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

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DTXSID80208224

$$$$

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CCCOP(=S)(OCCC)OC1=C(OC)C(=O)N(C)N=C1

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DTXSID80208300

$$$$

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Cl.CCC(=O)C1(CCN(C)CC1)C1=CC(O)=CC=C1

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DTXSID00208327

$$$$

     RDKit          2D

  7  3  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
O.[Na+].[Na+].[O-]C([O-])=O

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DTXSID40208366

$$$$

     RDKit          2D

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> <smiles>
O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O

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DTXSID10208494

$$$$

     RDKit          2D

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M  END
> <smiles>
CC(C)=C=O

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DTXSID10208530

$$$$

     RDKit          2D

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> <smiles>
CNC(N)=S

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DTXSID90208533

$$$$

     RDKit          2D

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M  END
> <smiles>
CNC1=C(C=CC(OCCO)=C1)[N+]([O-])=O

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DTXSID30208552

$$$$

     RDKit          2D

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M  CHG  5   1   2   2  -1   9  -1  11  -1  18  -1
M  END
> <smiles>
[Mg++].[O-]C(=O)CC(=O)C([O-])=O.[O-]C(=O)CC(=O)C([O-])=O

> <DTXSID>
DTXSID00208584

$$$$

     RDKit          2D

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M  CHG  3   1   2   2  -1   9  -1
M  END
> <smiles>
[Mn++].[O-]C(=O)CC(=O)C([O-])=O

> <DTXSID>
DTXSID60208585

$$$$

     RDKit          2D

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M  END
> <smiles>
[Na+].Cl.CN(CS([O-])(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1.CC(C)NC1CCC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <DTXSID>
DTXSID70208632

$$$$

     RDKit          2D

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> <smiles>
CN1CCN(CC1)C1=NS(=O)(=O)C2=C(N1)C=CC(Cl)=C2

> <DTXSID>
DTXSID30208653

$$$$

     RDKit          2D

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> <smiles>
BrC1=CC(=CC(Br)=C1Br)C1=CC(Br)=C(Br)C(Br)=C1

> <DTXSID>
DTXSID10208772

$$$$

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> <smiles>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OC1=CC(Cl)=CC=C1

> <DTXSID>
DTXSID30208779

$$$$

     RDKit          2D

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> <smiles>
Cl.[H]C12CC(CCCNC)(C3=CC=CC=C13)C1=CC=CC=C21

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DTXSID10208797

$$$$

     RDKit          2D

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CS(O)(=O)=O.CN1CCC(CC1)=C1C2=CC=CC=C2OC2=C1C=C(Cl)C=C2

> <DTXSID>
DTXSID30208830

$$$$

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> <smiles>
CC(C)N(N=O)C(C)C

> <DTXSID>
DTXSID20208844

$$$$

     RDKit          2D

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CC(C)(C)C1=CC(Cl)=CC(SC2=C(O)C(=CC(Cl)=C2)C(C)(C)C)=C1O

> <DTXSID>
DTXSID30208870

$$$$

     RDKit          2D

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> <smiles>
CCOCC(O)(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <DTXSID>
DTXSID90208871

$$$$

     RDKit          2D

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M  CHG  2  17   1  18  -1
M  END
> <smiles>
CCOP(=S)(OCC)OC1=C(Cl)C=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID50208872

$$$$

     RDKit          2D

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M  CHG  6   1   2   2   2   3  -1  11  -1  13  -1  21  -1
M  END
> <smiles>
[Mn++].[Zn++].[S-]C(=S)NCCNC([S-])=S.[S-]C(=S)NCCNC([S-])=S.COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC

> <DTXSID>
DTXSID20208985

$$$$

     RDKit          2D

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M  END
> <smiles>
COC1=C(OP(=S)(OC)OC)C=NN(C)C1=O

> <DTXSID>
DTXSID40208987

$$$$

     RDKit          2D

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M  END
> <smiles>
CCOP(=S)(OCC)OC1=C(OC)C(=O)N(C)N=C1

> <DTXSID>
DTXSID00208988

$$$$

     RDKit          2D

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M  END
> <smiles>
CCCOP(=O)(OCCC)OC1=C(OC)C(=O)N(C)N=C1

> <DTXSID>
DTXSID60208989

$$$$

     RDKit          2D

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> <smiles>
COC1=C(OP(=O)(OC(C)C)OC(C)C)C=NN(C)C1=O

> <DTXSID>
DTXSID70208990

$$$$

     RDKit          2D

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> <smiles>
COC1=C(OP(=S)(OC(C)C)OC(C)C)C=NN(C)C1=O

> <DTXSID>
DTXSID30208991

$$$$

     RDKit          2D

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> <smiles>
COC1=C(OP(=O)(OCC(C)C)OCC(C)C)C=NNC1=O

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DTXSID90208992

$$$$

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> <smiles>
COC1=C(OP(=S)(OCC(C)C)OCC(C)C)C=NN(C)C1=O

> <DTXSID>
DTXSID50208993

$$$$

     RDKit          2D

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> <smiles>
CC(C)C1=C(C)CC=CC1

> <DTXSID>
DTXSID20209018

$$$$

     RDKit          2D

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> <smiles>
CCC1=CC(C(O)=O)=C(C=C1)C(=O)C1=CC=CC=C1

> <DTXSID>
DTXSID50209026

$$$$

     RDKit          2D

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> <smiles>
CC(C)(C)C1=CC(CN2CCN(CC3=CC(=C(O)C(=C3)C(C)(C)C)C(C)(C)C)CC2)=CC(=C1O)C(C)(C)C

> <DTXSID>
DTXSID10209042

$$$$

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OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)C1=CC=CC=N1

> <DTXSID>
DTXSID20209053

$$$$

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     RDKit          2D

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     RDKit          2D

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[Mn++].[Mn++].[Mn++].[O-][As]([O-])([O-])=O.[O-][As]([O-])([O-])=O

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DTXSID00210026

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NC(=O)C1=CC2=C(O1)C=CC(CN1CCCCC1)=C2

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DTXSID80210044

$$$$

     RDKit          2D

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C[N+](C)(C)CCO.O=C1NNC(=O)C=C1

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DTXSID40210060

$$$$

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[K+].[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\C(O2)=C\CO

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CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2C1=O

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DTXSID70210078

$$$$

     RDKit          2D

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C(OC1=CC2=CC=CC=C2C=C1)C1=CC=CC=C1

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DTXSID80210201

$$$$

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M  END
> <smiles>
CCOP(=O)(OCC)OC1=CC=C(C=C1)S(C)(=O)=O

> <DTXSID>
DTXSID00210223

$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 13  3  1  0
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M  END
> <smiles>
COC1=C(CNCCBr)C=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID70210275

$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
> <smiles>
CCOC1=C(CNCCBr)C=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID30210276

$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0
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 12  6  1  0
M  CHG  2  13   1  14  -1
M  END
> <smiles>
OCCNCC1=C(O)C=CC(=C1)[N+]([O-])=O

> <DTXSID>
DTXSID90210277

$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 13  3  1  0
M  CHG  2  14   1  15  -1
M  END
> <smiles>
COC1=C(CNCCO)C=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID50210278

$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 14  4  1  0
M  CHG  2  15   1  16  -1
M  END
> <smiles>
CCOC1=C(CNCCO)C=C(C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID10210279

$$$$

     RDKit          2D

 13 10  0  0  0  0  0  0  0  0999 V2000
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 11 13  2  0
M  CHG  3   1   2   6  -1  12  -1
M  END
> <smiles>
[Mn++].CCCC([O-])=O.CCCC([O-])=O

> <DTXSID>
DTXSID90210419

$$$$

     RDKit          2D

 13  6  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0
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M  CHG  3   5   2   8  -1  12  -1
M  END
> <smiles>
O.O.O.O.[Co++].CC([O-])=O.CC([O-])=O

> <DTXSID>
DTXSID80210423

$$$$

     RDKit          2D

 19 12  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0
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M  CHG  2  15  -1  17  -1
M  END
> <smiles>
[NH4+].[NH4+].[Cu++].[Cu++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

> <DTXSID>
DTXSID40210449

$$$$

     RDKit          2D

 13  6  0  0  0  0  0  0  0  0999 V2000
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$$$$

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COCCCCC(=O)C1=CC=C(C=C1)C(F)(F)F

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$$$$

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DTXSID40210787

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$$$$

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> <smiles>
[Hg+].CC([O-])=O

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DTXSID30212432

$$$$

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CN(C1=CC=C(Cl)C=C1)S(=O)(=O)C1=CC=C(Cl)C=C1

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DTXSID10212435

$$$$

     RDKit          2D

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CCCC(=O)NC1=CC(=C(CC2=CC=CC=N2)C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID70212613

$$$$

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
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> <smiles>
CCCCCC(=O)NC1=CC(=C(CC2=CC=CC=N2)C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID30212614

$$$$

     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  24   1  25  -1
M  END
> <smiles>
CCCCCCCC(=O)NC1=CC(=C(CC2=CC=CC=N2)C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID90212615

$$$$

     RDKit          2D

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M  CHG  2  26   1  27  -1
M  END
> <smiles>
CCCCCCCCCC(=O)NC1=CC(=C(CC2=CC=CC=N2)C=C1)[N+]([O-])=O

> <DTXSID>
DTXSID50212616

$$$$

     RDKit          2D

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