Variable	Receptor	N.in	N.out	norm.in	norm.out	p.value
DFT.IP	A10	5	1298	9	8.5	0.68
DFT.EA	A10	5	1292	-1.9	-0.87	0.28
DFT.electron.negativity	A10	5	1292	3.5	3.8	0.74
DFT.hardness	A10	5	1292	11	9.4	0.00087
DFT.electrophilicity	A10	5	1292	0.71	0.86	0.43
DFT.donatingpower	A10	5	1292	0.33	0.4	0.47
DFT.acceptingpower	A10	5	1292	3.9	4.2	0.66
DFT.dipole	A10	5	1282	4.4	4.6	0.91
DFT.polarizability	A10	5	1282	127	156	0.36
DFT.aqueous.electron.affnity	A10	5	1294	0.57	1.1	0.16
DFT.HOMO	A10	5	1300	-7.7	-7.4	0.78
DFT.LUMO	A10	5	1300	1.3	0.021	0.24
mol.MW	A13	9	1357	314	233	0.21
dipole	A13	9	1357	4.4	4.1	0.7
SASA	A13	9	1357	585	466	0.2
FOSA	A13	9	1357	270	229	0.49
FISA	A13	9	1357	87	87	0.96
PISA	A13	9	1357	186	112	0.33
WPSA	A13	9	1357	42	38	0.89
volume	A13	9	1357	1018	782	0.2
donorHB	A13	9	1357	0.89	0.91	0.94
accptHB	A13	9	1357	4.7	3.6	0.29
dip.2.V	A13	9	1357	0.025	0.03	0.46
ACxDN..5.SA	A13	9	1357	0.0046	0.0065	0.27
glob	A13	9	1357	0.85	0.88	0.2
QPpolrz	A13	9	1357	33	23	0.19
QPlogPC16	A13	9	1357	10	7.3	0.2
QPlogPoct	A13	9	1357	15	11	0.22
QPlogPw	A13	9	1357	8.2	6.1	0.18
QPlogPo.w	A13	9	1357	3.2	2.4	0.31
QPlogS	A13	9	1357	-3.9	-2.8	0.39
CIQPlogS	A13	9	1357	-3.9	-2.9	0.36
QPlogHERG	A13	9	1357	-3.9	-3.6	0.7
QPPCaco	A13	9	1357	2648	2733	0.95
QPlogBB	A13	9	1357	-0.68	-0.37	0.17
QPPMDCK	A13	9	1357	2523	2532	1
QPlogKp	A13	9	1357	-2.2	-2.5	0.44
IP.eV.	A13	9	1357	9.1	9.7	0.18
EA.eV.	A13	9	1357	0.063	0.036	0.92
X.metab	A13	9	1357	3.7	1.9	0.14
QPlogKhsa	A13	9	1357	-0.04	-0.19	0.63
HumanOralAbsorption	A13	9	1357	2.4	2.7	0.46
PercentHumanOralAbsorption	A13	9	1357	87	88	0.77
SAfluorine	A13	9	1357	13	9.4	0.78
SAamideO	A13	9	1357	7.1	1.7	0.29
PSA	A13	9	1357	64	54	0.48
RuleOfFive	A13	9	1357	0.44	0.15	0.35
RuleOfThree	A13	9	1357	0.44	0.16	0.36
Molecular.weight	A13	9	1375	314	236	0.23
numRo5Violations	A13	6	978	0	0.12	8.1e-24
rotatableBonds	A13	6	978	4	3.7	0.89
molecularWeight	A13	6	978	210	221	0.67
alogp	A13	6	978	2	2.5	0.51
acdLogp	A13	6	976	2	2.5	0.47
acdLogd	A13	6	976	1.4	1.7	0.49
AM1_dipole	A13	9	1373	3.2	3.1	0.84
AM1_HOMO	A13	9	1372	-9.4	-9.8	0.29
AM1_LUMO	A13	9	1372	-0.097	0.066	0.54
electrophilicity_index	A13	9	1372	2.5	2.6	0.65
DFT.IP	A13	9	1298	8	8.5	0.26
DFT.EA	A13	9	1292	-0.91	-0.87	0.9
DFT.electron.negativity	A13	9	1292	3.5	3.8	0.36
DFT.hardness	A13	9	1292	8.9	9.4	0.41
DFT.electrophilicity	A13	9	1292	0.76	0.86	0.38
DFT.donatingpower	A13	9	1292	0.32	0.4	0.38
DFT.acceptingpower	A13	9	1292	3.8	4.2	0.31
DFT.dipole	A13	9	1282	5.1	4.6	0.86
DFT.polarizability	A13	9	1282	222	156	0.19
DFT.aqueous.electron.affnity	A13	9	1294	1.1	1.1	0.94
DFT.HOMO	A13	9	1300	-6.8	-7.4	0.3
DFT.LUMO	A13	9	1300	0.089	0.021	0.88
mol.MW	A15	10	1357	244	233	0.73
dipole	A15	10	1357	4	4.1	0.98
SASA	A15	10	1357	490	466	0.63
FOSA	A15	10	1357	241	229	0.83
FISA	A15	10	1357	93	87	0.81
PISA	A15	10	1357	90	112	0.53
WPSA	A15	10	1357	67	38	0.31
volume	A15	10	1357	808	782	0.78
donorHB	A15	10	1357	1.1	0.91	0.61
accptHB	A15	10	1357	4.3	3.6	0.43
dip.2.V	A15	10	1357	0.025	0.03	0.4
ACxDN..5.SA	A15	10	1357	0.011	0.0065	0.4
glob	A15	10	1357	0.86	0.88	0.38
QPpolrz	A15	10	1357	24	23	0.85
QPlogPC16	A15	10	1357	7.8	7.3	0.64
QPlogPoct	A15	10	1357	12	11	0.55
QPlogPw	A15	10	1357	7.3	6.1	0.42
QPlogPo.w	A15	10	1357	2.3	2.4	0.92
QPlogS	A15	10	1357	-3.2	-2.8	0.69
CIQPlogS	A15	10	1357	-2.8	-2.9	0.94
QPlogHERG	A15	10	1357	-4.1	-3.6	0.38
QPPCaco	A15	10	1357	2883	2733	0.89
QPlogBB	A15	10	1357	-0.46	-0.37	0.7
QPPMDCK	A15	10	1357	3525	2532	0.51
QPlogKp	A15	10	1357	-2.9	-2.5	0.54
IP.eV.	A15	10	1357	9.7	9.7	0.99
EA.eV.	A15	10	1357	0.035	0.036	1
X.metab	A15	10	1357	2	1.9	0.82
QPlogKhsa	A15	10	1357	-0.16	-0.19	0.87
HumanOralAbsorption	A15	10	1357	2.6	2.7	0.75
PercentHumanOralAbsorption	A15	10	1357	87	88	0.89
SAfluorine	A15	10	1357	0	9.4	1e-15
SAamideO	A15	10	1357	4.7	1.7	0.54
PSA	A15	10	1357	64	54	0.53
RuleOfFive	A15	10	1357	0.1	0.15	0.62
RuleOfThree	A15	10	1357	0.1	0.16	0.59
Molecular.weight	A15	10	1375	244	236	0.8
numRo5Violations	A15	6	978	0	0.12	8.1e-24
rotatableBonds	A15	6	978	6.5	3.7	0.24
molecularWeight	A15	6	978	261	221	0.37
alogp	A15	6	978	2.7	2.5	0.8
acdLogp	A15	6	976	2.4	2.5	0.88
acdLogd	A15	6	976	1.6	1.7	0.87
AM1_dipole	A15	10	1373	2.9	3.1	0.56
AM1_HOMO	A15	10	1372	-9.8	-9.8	0.92
AM1_LUMO	A15	10	1372	0.11	0.066	0.91
electrophilicity_index	A15	10	1372	2.5	2.6	0.8
DFT.IP	A15	10	1298	8.8	8.5	0.33
DFT.EA	A15	10	1292	-0.74	-0.87	0.53
DFT.electron.negativity	A15	10	1292	4.1	3.8	0.11
DFT.hardness	A15	10	1292	9.6	9.4	0.69
DFT.electrophilicity	A15	10	1292	0.87	0.86	0.9
DFT.donatingpower	A15	10	1292	0.31	0.4	0.16
DFT.acceptingpower	A15	10	1292	4.4	4.2	0.41
DFT.dipole	A15	10	1282	4.3	4.6	0.79
DFT.polarizability	A15	10	1282	160	156	0.85
DFT.aqueous.electron.affnity	A15	10	1294	0.95	1.1	0.63
DFT.HOMO	A15	10	1300	-7.7	-7.4	0.25
DFT.LUMO	A15	10	1300	-0.087	0.021	0.71
mol.MW	A17	7	1357	359	233	0.068
dipole	A17	7	1357	5.5	4.1	0.39
SASA	A17	7	1357	561	466	0.11
FOSA	A17	7	1357	157	229	0.077
FISA	A17	7	1357	87	87	0.97
PISA	A17	7	1357	212	112	0.15
WPSA	A17	7	1357	104	38	0.19
volume	A17	7	1357	975	782	0.12
donorHB	A17	7	1357	0.64	0.91	0.43
accptHB	A17	7	1357	4.1	3.6	0.48
dip.2.V	A17	7	1357	0.052	0.03	0.36
ACxDN..5.SA	A17	7	1357	0.0031	0.0065	0.13
glob	A17	7	1357	0.85	0.88	0.082
QPpolrz	A17	7	1357	32	23	0.1
QPlogPC16	A17	7	1357	10	7.3	0.069
QPlogPoct	A17	7	1357	15	11	0.069
QPlogPw	A17	7	1357	7.2	6.1	0.22
QPlogPo.w	A17	7	1357	3.7	2.4	0.22
QPlogS	A17	7	1357	-4.5	-2.8	0.17
CIQPlogS	A17	7	1357	-5.5	-2.9	0.088
QPlogHERG	A17	7	1357	-4.7	-3.6	0.099
QPPCaco	A17	7	1357	2784	2733	0.97
QPlogBB	A17	7	1357	-0.24	-0.37	0.6
QPPMDCK	A17	7	1357	3683	2532	0.43
QPlogKp	A17	7	1357	-2	-2.5	0.43
IP.eV.	A17	7	1357	9.1	9.7	0.07
EA.eV.	A17	7	1357	0.81	0.036	0.011
X.metab	A17	7	1357	1.7	1.9	0.78
QPlogKhsa	A17	7	1357	0.15	-0.19	0.39
HumanOralAbsorption	A17	7	1357	2.4	2.7	0.53
PercentHumanOralAbsorption	A17	7	1357	91	88	0.5
SAfluorine	A17	7	1357	0	9.4	1e-15
SAamideO	A17	7	1357	0	1.7	4.3e-17
PSA	A17	7	1357	64	54	0.42
RuleOfFive	A17	7	1357	0.29	0.15	0.5
RuleOfThree	A17	7	1357	0.29	0.16	0.51
Molecular.weight	A17	7	1375	359	236	0.073
numRo5Violations	A17	6	978	0.33	0.12	0.55
rotatableBonds	A17	6	978	4.2	3.7	0.7
molecularWeight	A17	6	978	351	221	0.11
alogp	A17	6	978	3.4	2.5	0.24
acdLogp	A17	6	976	4	2.5	0.17
acdLogd	A17	6	976	3.3	1.7	0.02
AM1_dipole	A17	7	1373	4.1	3.1	0.44
AM1_HOMO	A17	7	1372	-9.2	-9.8	0.083
AM1_LUMO	A17	7	1372	-0.82	0.066	0.016
electrophilicity_index	A17	7	1372	3.1	2.6	0.16
DFT.IP	A17	7	1298	7.4	8.5	0.34
DFT.EA	A17	7	1292	-0.58	-0.87	0.66
DFT.electron.negativity	A17	7	1292	3.4	3.8	0.65
DFT.hardness	A17	7	1292	8	9.4	0.027
DFT.electrophilicity	A17	7	1292	0.94	0.86	0.7
DFT.donatingpower	A17	7	1292	0.67	0.4	0.14
DFT.acceptingpower	A17	7	1292	4.1	4.2	0.87
DFT.dipole	A17	7	1282	6.4	4.6	0.53
DFT.polarizability	A17	7	1282	239	156	0.09
DFT.aqueous.electron.affnity	A17	7	1294	1.9	1.1	0.075
DFT.HOMO	A17	7	1300	-6.5	-7.4	0.41
DFT.LUMO	A17	7	1300	-0.39	0.021	0.57
mol.MW	A3	9	1357	309	233	0.2
dipole	A3	9	1357	4.8	4.1	0.39
SASA	A3	9	1357	565	466	0.17
FOSA	A3	9	1357	370	229	0.12
FISA	A3	9	1357	79	87	0.62
PISA	A3	9	1357	66	112	0.13
WPSA	A3	9	1357	50	38	0.61
volume	A3	9	1357	1007	782	0.16
donorHB	A3	9	1357	1	0.91	0.67
accptHB	A3	9	1357	3.7	3.6	0.89
dip.2.V	A3	9	1357	0.035	0.03	0.65
ACxDN..5.SA	A3	9	1357	0.0057	0.0065	0.7
glob	A3	9	1357	0.86	0.88	0.24
QPpolrz	A3	9	1357	31	23	0.19
QPlogPC16	A3	9	1357	9	7.3	0.24
QPlogPoct	A3	9	1357	14	11	0.27
QPlogPw	A3	9	1357	6.1	6.1	0.99
QPlogPo.w	A3	9	1357	3.7	2.4	0.1
QPlogS	A3	9	1357	-4.3	-2.8	0.11
CIQPlogS	A3	9	1357	-4.1	-2.9	0.13
QPlogHERG	A3	9	1357	-3.7	-3.6	0.77
QPPCaco	A3	9	1357	2209	2733	0.48
QPlogBB	A3	9	1357	-0.33	-0.37	0.82
QPPMDCK	A3	9	1357	2945	2532	0.73
QPlogKp	A3	9	1357	-2.4	-2.5	0.89
IP.eV.	A3	9	1357	9.6	9.7	0.8
EA.eV.	A3	9	1357	0.025	0.036	0.98
X.metab	A3	9	1357	2.7	1.9	0.41
QPlogKhsa	A3	9	1357	0.26	-0.19	0.14
HumanOralAbsorption	A3	9	1357	2.6	2.7	0.7
PercentHumanOralAbsorption	A3	9	1357	93	88	0.077
SAfluorine	A3	9	1357	13	9.4	0.78
SAamideO	A3	9	1357	2.7	1.7	0.73
PSA	A3	9	1357	55	54	0.94
RuleOfFive	A3	9	1357	0.33	0.15	0.31
RuleOfThree	A3	9	1357	0.33	0.16	0.47
Molecular.weight	A3	9	1375	309	236	0.21
numRo5Violations	A3	6	978	0.17	0.12	0.8
rotatableBonds	A3	6	978	6.5	3.7	0.34
molecularWeight	A3	6	978	231	221	0.8
alogp	A3	6	978	3.5	2.5	0.41
acdLogp	A3	6	976	3.5	2.5	0.46
acdLogd	A3	6	976	3	1.7	0.37
AM1_dipole	A3	9	1373	3.7	3.1	0.32
AM1_HOMO	A3	9	1372	-9.6	-9.8	0.6
AM1_LUMO	A3	9	1372	0.18	0.066	0.83
electrophilicity_index	A3	9	1372	2.5	2.6	0.75
DFT.IP	A3	9	1298	8.6	8.5	0.96
DFT.EA	A3	9	1292	-0.5	-0.87	0.24
DFT.electron.negativity	A3	9	1292	4	3.8	0.42
DFT.hardness	A3	9	1292	9.1	9.4	0.45
DFT.electrophilicity	A3	9	1292	0.93	0.86	0.58
DFT.donatingpower	A3	9	1292	0.41	0.4	0.92
DFT.acceptingpower	A3	9	1292	4.4	4.2	0.55
DFT.dipole	A3	9	1282	3.2	4.6	0.046
DFT.polarizability	A3	9	1282	215	156	0.17
DFT.aqueous.electron.affnity	A3	9	1294	1.3	1.1	0.56
DFT.HOMO	A3	9	1300	-7.5	-7.4	0.69
DFT.LUMO	A3	9	1300	-0.4	0.021	0.27
Charged	A3	6	708	0.17	0.31	0.42
mol.MW	Agonist	62	1357	267	233	0.004
dipole	Agonist	62	1357	3.5	4.1	0.029
SASA	Agonist	62	1357	505	466	0.0035
FOSA	Agonist	62	1357	205	229	0.3
FISA	Agonist	62	1357	96	87	0.15
PISA	Agonist	62	1357	182	112	2.1e-05
WPSA	Agonist	62	1357	22	38	0.033
volume	Agonist	62	1357	879	782	0.00075
donorHB	Agonist	62	1357	1.3	0.91	0.00034
accptHB	Agonist	62	1357	2.7	3.6	0.00042
dip.2.V	Agonist	62	1357	0.019	0.03	4.2e-05
ACxDN..5.SA	Agonist	62	1357	0.0058	0.0065	0.27
glob	Agonist	62	1357	0.88	0.88	0.4
QPpolrz	Agonist	62	1357	28	23	4.1e-06
QPlogPC16	Agonist	62	1357	8.9	7.3	5.5e-07
QPlogPoct	Agonist	62	1357	13	11	0.00015
QPlogPw	Agonist	62	1357	6.5	6.1	0.3
QPlogPo.w	Agonist	62	1357	3.3	2.4	2.1e-05
QPlogS	Agonist	62	1357	-3.9	-2.8	9.9e-07
CIQPlogS	Agonist	62	1357	-4	-2.9	2.8e-06
QPlogHERG	Agonist	62	1357	-4.3	-3.6	1.6e-06
QPPCaco	Agonist	62	1357	1994	2733	0.015
QPlogBB	Agonist	62	1357	-0.49	-0.37	0.07
QPPMDCK	Agonist	62	1357	1484	2532	0.00064
QPlogKp	Agonist	62	1357	-2.3	-2.5	0.3
IP.eV.	Agonist	62	1357	9.3	9.7	1.2e-07
EA.eV.	Agonist	62	1357	0.09	0.036	0.63
X.metab	Agonist	62	1357	2.5	1.9	0.0015
QPlogKhsa	Agonist	62	1357	0.26	-0.19	5.9e-10
HumanOralAbsorption	Agonist	62	1357	2.9	2.7	0.0084
PercentHumanOralAbsorption	Agonist	62	1357	94	88	9.4e-05
SAfluorine	Agonist	62	1357	2.5	9.4	0.013
SAamideO	Agonist	62	1357	0	1.7	4.3e-17
PSA	Agonist	62	1357	51	54	0.44
RuleOfFive	Agonist	62	1357	0.16	0.15	0.86
RuleOfThree	Agonist	62	1357	0.081	0.16	0.042
Molecular.weight	Agonist	64	1375	281	236	0.015
numRo5Violations	Agonist	44	978	0.23	0.12	0.15
rotatableBonds	Agonist	44	978	3.4	3.7	0.62
molecularWeight	Agonist	44	978	268	221	0.0019
alogp	Agonist	44	978	3.8	2.5	7.4e-06
acdAcidicPka	Agonist	37	426	8.6	7	0.00043
acdLogp	Agonist	44	976	3.9	2.5	1.5e-05
acdLogd	Agonist	44	976	3.4	1.7	2.6e-05
AM1_dipole	Agonist	63	1373	2.6	3.1	0.0048
AM1_HOMO	Agonist	63	1372	-9.2	-9.8	2.4e-11
AM1_LUMO	Agonist	63	1372	0.0048	0.066	0.6
electrophilicity_index	Agonist	63	1372	2.4	2.6	0.031
DFT.IP	Agonist	60	1298	8.2	8.5	3.5e-05
DFT.EA	Agonist	59	1292	-0.59	-0.87	0.0053
DFT.electron.negativity	Agonist	59	1292	3.8	3.8	0.57
DFT.hardness	Agonist	59	1292	8.8	9.4	4.1e-07
DFT.electrophilicity	Agonist	59	1292	0.84	0.86	0.55
DFT.donatingpower	Agonist	59	1292	0.34	0.4	0.091
DFT.acceptingpower	Agonist	59	1292	4.1	4.2	0.31
DFT.dipole	Agonist	58	1282	2.7	4.6	1.6e-09
DFT.polarizability	Agonist	58	1282	195	156	9.7e-07
DFT.aqueous.electron.affnity	Agonist	60	1294	1.2	1.1	0.35
DFT.HOMO	Agonist	60	1300	-7.1	-7.4	0.0036
DFT.LUMO	Agonist	60	1300	-0.32	0.021	0.0013
Charged	Agonist	40	708	0.15	0.31	0.0083
mol.MW	Antagonist	8	1357	435	233	0.00014
dipole	Antagonist	8	1357	4.7	4.1	0.65
SASA	Antagonist	8	1357	753	466	1.2e-05
FOSA	Antagonist	8	1357	318	229	0.13
FISA	Antagonist	8	1357	77	87	0.7
PISA	Antagonist	8	1357	305	112	0.0045
WPSA	Antagonist	8	1357	54	38	0.59
volume	Antagonist	8	1357	1395	782	2.7e-05
donorHB	Antagonist	8	1357	0.88	0.91	0.9
accptHB	Antagonist	8	1357	4.5	3.6	0.23
dip.2.V	Antagonist	8	1357	0.027	0.03	0.83
ACxDN..5.SA	Antagonist	8	1357	0.0053	0.0065	0.54
glob	Antagonist	8	1357	0.8	0.88	1.7e-07
QPpolrz	Antagonist	8	1357	47	23	3.7e-06
QPlogPC16	Antagonist	8	1357	14	7.3	4.7e-06
QPlogPoct	Antagonist	8	1357	20	11	0.00028
QPlogPw	Antagonist	8	1357	8.2	6.1	0.13
QPlogPo.w	Antagonist	8	1357	5.9	2.4	0.00029
QPlogS	Antagonist	8	1357	-6.3	-2.8	1.5e-05
CIQPlogS	Antagonist	8	1357	-6.6	-2.9	3.2e-05
QPlogHERG	Antagonist	8	1357	-6.7	-3.6	3e-05
QPPCaco	Antagonist	8	1357	1157	2733	0.0036
QPlogBB	Antagonist	8	1357	-0.41	-0.37	0.9
QPPMDCK	Antagonist	8	1357	1261	2532	0.013
QPlogKp	Antagonist	8	1357	-2.3	-2.5	0.65
IP.eV.	Antagonist	8	1357	8.9	9.7	0.0015
EA.eV.	Antagonist	8	1357	0.31	0.036	0.18
X.metab	Antagonist	8	1357	4.1	1.9	0.028
QPlogKhsa	Antagonist	8	1357	1.2	-0.19	0.00019
HumanOralAbsorption	Antagonist	8	1357	1.8	2.7	0.04
PercentHumanOralAbsorption	Antagonist	8	1357	93	88	0.2
SAfluorine	Antagonist	8	1357	40	9.4	0.28
SAamideO	Antagonist	8	1357	0	1.7	4.3e-17
PSA	Antagonist	8	1357	46	54	0.55
RuleOfFive	Antagonist	8	1357	0.88	0.15	0.015
RuleOfThree	Antagonist	8	1357	0.62	0.16	0.12
Molecular.weight	Antagonist	8	1375	435	236	0.00016
numRo5Violations	Antagonist	6	978	0.83	0.12	0.0078
rotatableBonds	Antagonist	6	978	7.7	3.7	0.00012
molecularWeight	Antagonist	6	978	407	221	5.5e-05
alogp	Antagonist	6	978	5.8	2.5	0.0021
acdBasicPka	Antagonist	5	243	8.8	4.6	1.3e-11
acdLogp	Antagonist	6	976	5	2.5	6e-05
acdLogd	Antagonist	6	976	3.8	1.7	7.8e-11
AM1_dipole	Antagonist	8	1373	3.6	3.1	0.62
AM1_HOMO	Antagonist	8	1372	-8.8	-9.8	0.00021
AM1_LUMO	Antagonist	8	1372	-0.22	0.066	0.24
electrophilicity_index	Antagonist	8	1372	2.4	2.6	0.5
DFT.IP	Antagonist	6	1298	7.5	8.5	0.031
DFT.EA	Antagonist	6	1292	-0.25	-0.87	0.07
DFT.electron.negativity	Antagonist	6	1292	3.6	3.8	0.46
DFT.hardness	Antagonist	6	1292	7.8	9.4	0.0043
DFT.electrophilicity	Antagonist	6	1292	0.87	0.86	0.98
DFT.donatingpower	Antagonist	6	1292	0.41	0.4	0.94
DFT.acceptingpower	Antagonist	6	1292	4	4.2	0.61
DFT.dipole	Antagonist	6	1282	4.1	4.6	0.7
DFT.polarizability	Antagonist	6	1282	338	156	0.00038
DFT.aqueous.electron.affnity	Antagonist	6	1294	1.5	1.1	0.3
DFT.HOMO	Antagonist	6	1300	-6.6	-7.4	0.078
DFT.LUMO	Antagonist	6	1300	-0.54	0.021	0.13
Charged	Antagonist	6	708	0.83	0.31	0.026
mol.MW	R6	19	1357	204	233	0.18
dipole	R6	19	1357	3.7	4.1	0.44
SASA	R6	19	1357	444	466	0.49
FOSA	R6	19	1357	277	229	0.28
FISA	R6	19	1357	86	87	0.98
PISA	R6	19	1357	64	112	0.075
WPSA	R6	19	1357	17	38	0.057
volume	R6	19	1357	740	782	0.5
donorHB	R6	19	1357	1.2	0.91	0.41
accptHB	R6	19	1357	3.8	3.6	0.76
dip.2.V	R6	19	1357	0.026	0.03	0.37
ACxDN..5.SA	R6	19	1357	0.012	0.0065	0.25
glob	R6	19	1357	0.89	0.88	0.45
QPpolrz	R6	19	1357	21	23	0.27
QPlogPC16	R6	19	1357	6.6	7.3	0.3
QPlogPoct	R6	19	1357	10	11	0.48
QPlogPw	R6	19	1357	6.1	6.1	0.96
QPlogPo.w	R6	19	1357	2.1	2.4	0.58
QPlogS	R6	19	1357	-2.5	-2.8	0.6
CIQPlogS	R6	19	1357	-2.3	-2.9	0.26
QPlogHERG	R6	19	1357	-3.2	-3.6	0.26
QPPCaco	R6	19	1357	2347	2733	0.51
QPlogBB	R6	19	1357	-0.39	-0.37	0.89
QPPMDCK	R6	19	1357	1770	2532	0.2
QPlogKp	R6	19	1357	-2.4	-2.5	0.76
IP.eV.	R6	19	1357	10	9.7	0.1
EA.eV.	R6	19	1357	-0.67	0.036	0.047
X.metab	R6	19	1357	1.8	1.9	0.78
QPlogKhsa	R6	19	1357	-0.22	-0.19	0.86
HumanOralAbsorption	R6	19	1357	2.7	2.7	0.63
PercentHumanOralAbsorption	R6	19	1357	87	88	0.82
SAfluorine	R6	19	1357	0	9.4	1e-15
SAamideO	R6	19	1357	0	1.7	4.3e-17
PSA	R6	19	1357	51	54	0.64
RuleOfFive	R6	19	1357	0.21	0.15	0.55
RuleOfThree	R6	19	1357	0.11	0.16	0.49
Molecular.weight	R6	19	1375	204	236	0.14
numRo5Violations	R6	10	978	0.2	0.12	0.57
rotatableBonds	R6	10	978	4.1	3.7	0.7
molecularWeight	R6	10	978	203	221	0.58
alogp	R6	10	978	1.9	2.5	0.48
acdAcidicPka	R6	7	426	6.3	7	0.74
acdLogp	R6	10	976	2	2.5	0.6
acdLogd	R6	10	976	0.78	1.7	0.29
AM1_dipole	R6	19	1373	2.8	3.1	0.38
AM1_HOMO	R6	19	1372	-10	-9.8	0.12
AM1_LUMO	R6	19	1372	0.81	0.066	0.054
electrophilicity_index	R6	19	1372	2.1	2.6	0.053
DFT.IP	R6	19	1298	8.6	8.5	0.93
DFT.EA	R6	19	1292	-1.1	-0.87	0.31
DFT.electron.negativity	R6	19	1292	3.7	3.8	0.7
DFT.hardness	R6	19	1292	9.7	9.4	0.41
DFT.electrophilicity	R6	19	1292	0.79	0.86	0.34
DFT.donatingpower	R6	19	1292	0.32	0.4	0.22
DFT.acceptingpower	R6	19	1292	4	4.2	0.54
DFT.dipole	R6	19	1282	3.8	4.6	0.38
DFT.polarizability	R6	19	1282	142	156	0.42
DFT.aqueous.electron.affnity	R6	19	1294	0.68	1.1	0.066
DFT.HOMO	R6	19	1300	-7.4	-7.4	0.97
DFT.LUMO	R6	19	1300	0.44	0.021	0.17
Charged	R6	10	708	0.4	0.31	0.62
mol.MW	R8	12	1357	313	233	0.13
dipole	R8	12	1357	3.7	4.1	0.7
SASA	R8	12	1357	553	466	0.18
FOSA	R8	12	1357	339	229	0.13
FISA	R8	12	1357	66	87	0.12
PISA	R8	12	1357	90	112	0.46
WPSA	R8	12	1357	59	38	0.43
volume	R8	12	1357	965	782	0.17
donorHB	R8	12	1357	0.75	0.91	0.68
accptHB	R8	12	1357	5.1	3.6	0.073
dip.2.V	R8	12	1357	0.022	0.03	0.4
ACxDN..5.SA	R8	12	1357	0.0058	0.0065	0.82
glob	R8	12	1357	0.86	0.88	0.31
QPpolrz	R8	12	1357	29	23	0.17
QPlogPC16	R8	12	1357	9	7.3	0.18
QPlogPoct	R8	12	1357	13	11	0.15
QPlogPw	R8	12	1357	6.9	6.1	0.41
QPlogPo.w	R8	12	1357	2.8	2.4	0.61
QPlogS	R8	12	1357	-3.4	-2.8	0.56
CIQPlogS	R8	12	1357	-3.6	-2.9	0.53
QPlogHERG	R8	12	1357	-4.5	-3.6	0.033
QPPCaco	R8	12	1357	2938	2733	0.81
QPlogBB	R8	12	1357	-0.25	-0.37	0.56
QPPMDCK	R8	12	1357	3693	2532	0.34
QPlogKp	R8	12	1357	-2.3	-2.5	0.83
IP.eV.	R8	12	1357	9.6	9.7	0.86
EA.eV.	R8	12	1357	0.042	0.036	0.99
X.metab	R8	12	1357	2.2	1.9	0.6
QPlogKhsa	R8	12	1357	-0.1	-0.19	0.69
HumanOralAbsorption	R8	12	1357	2.3	2.7	0.21
PercentHumanOralAbsorption	R8	12	1357	91	88	0.54
SAfluorine	R8	12	1357	0	9.4	1e-15
SAamideO	R8	12	1357	0	1.7	4.3e-17
PSA	R8	12	1357	55	54	0.9
RuleOfFive	R8	12	1357	0.17	0.15	0.93
RuleOfThree	R8	12	1357	0.25	0.16	0.49
Molecular.weight	R8	12	1375	313	236	0.15
numRo5Violations	R8	6	978	0	0.12	8.1e-24
rotatableBonds	R8	6	978	6.3	3.7	0.45
molecularWeight	R8	6	978	307	221	0.13
alogp	R8	6	978	2.9	2.5	0.64
acdLogp	R8	6	976	2.9	2.5	0.61
acdLogd	R8	6	976	2.3	1.7	0.7
AM1_dipole	R8	12	1373	3	3.1	0.83
AM1_HOMO	R8	12	1372	-9.7	-9.8	0.72
AM1_LUMO	R8	12	1372	0.12	0.066	0.89
electrophilicity_index	R8	12	1372	2.5	2.6	0.81
DFT.IP	R8	11	1298	8.8	8.5	0.39
DFT.EA	R8	11	1292	-0.47	-0.87	0.18
DFT.electron.negativity	R8	11	1292	4.1	3.8	0.082
DFT.hardness	R8	11	1292	9.2	9.4	0.69
DFT.electrophilicity	R8	11	1292	0.97	0.86	0.27
DFT.donatingpower	R8	11	1292	0.44	0.4	0.7
DFT.acceptingpower	R8	11	1292	4.6	4.2	0.18
DFT.dipole	R8	11	1282	4	4.6	0.13
DFT.polarizability	R8	11	1282	193	156	0.26
DFT.aqueous.electron.affnity	R8	11	1294	1.2	1.1	0.74
DFT.HOMO	R8	11	1300	-7.7	-7.4	0.21
DFT.LUMO	R8	11	1300	-0.3	0.021	0.38
