Drug_ID
stringlengths 4
119
⌀ | Drug
stringlengths 9
188
| Y
float64 0
1
| top10_mordred_features
stringlengths 80
136
| __index_level_0__
int64 0
457
|
|---|---|---|---|---|
DEMETHYLASTEMIZOLE
|
Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
| 1
|
AMID_O 0.05
ATS7pe 999.96
RPCG 0.12
SdssC 0.0
FilterItLogS -6.65
SpMAD_A 1.33
ATS8pe 1012.41
MAXsssN 2.51
BCUTZ-1l 5.69
| 0
|
GBR-12909
|
Fc1ccc(C(OCC[NH+]2CC[NH+](CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
| 1
|
AMID_O 0.06
ATS7pe 1045.11
RPCG 0.08
SdssC 0.0
FilterItLogS -8.93
SpMAD_A 1.32
ATS8pe 1057.02
BCUTZ-1l 5.69
| 1
|
FLUSPIRILENE
|
O=C1NCN(c2ccccc2)C12CC[NH+](CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
| 1
|
AMID_O 0.05
ATS7pe 1177.13
RPCG 0.1
SdssC 0.15
FilterItLogS -8.39
SpMAD_A 1.33
ATS8pe 1017.04
MAXsssN 2.24
BCUTZ-1l 5.69
| 3
|
VANOXERINE HYDROCHLORIDE
|
Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
| 1
|
AMID_O 0.06
ATS7pe 969.23
RPCG 0.06
SdssC 0.0
FilterItLogS -7.49
SpMAD_A 1.32
ATS8pe 979.04
MAXsssN 2.54
BCUTZ-1l 5.69
| 4
|
L-691121
|
CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2
| 1
|
AMID_O 0.29
ATS7pe 785.85
RPCG 0.1
SdssC -0.01
FilterItLogS -6.09
SpMAD_A 1.29
ATS8pe 700.39
MDEO-11 0.65
MAXsssN 2.39
BCUTZ-1l 5.69
| 5
|
DOFETILIDE
|
C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
| 1
|
AMID_O 0.3
ATS7pe 664.71
RPCG 0.1
SdssC 0.0
FilterItLogS -6.12
SpMAD_A 1.19
ATS8pe 639.28
MDEO-11 0.67
BCUTZ-1l 5.69
| 7
|
BMCL20031829_15
|
CN(C)Cc1cc2cc(Cl)ccc2n1-c1ccc(F)cc1
| 1
|
AMID_O 0.0
ATS7pe 511.89
RPCG 0.1
SdssC 0.0
FilterItLogS -5.16
SpMAD_A 1.26
ATS8pe 459.32
MAXsssN 2.11
BCUTZ-1l 5.68
| 8
|
DIGITOXIN
|
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
| 1
|
AMID_O 0.46
ATS7pe 2605.93
RPCG 0.06
SdssC 0.82
FilterItLogS -2.26
SpMAD_A 1.28
ATS8pe 2508.7
MDEO-11 1.18
BCUTZ-1l 5.73
| 9
|
CLEMASTINE
|
C[NH+]1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
| 1
|
AMID_O 0.08
ATS7pe 716.24
RPCG 0.15
SdssC 0.0
FilterItLogS -6.44
SpMAD_A 1.29
ATS8pe 738.3
BCUTZ-1l 5.69
| 11
|
CLOFILIUM
|
CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
| 1
|
AMID_O 0.0
ATS7pe 900.61
RPCG 0.05
SdssC 0.0
FilterItLogS -8.45
SpMAD_A 1.25
ATS8pe 828.25
BCUTZ-1l 5.69
| 12
|
SERTINDOLE
|
O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
| 1
|
AMID_O 0.06
ATS7pe 985.32
RPCG 0.11
SdssC 0.07
FilterItLogS -6.67
SpMAD_A 1.33
ATS8pe 909.92
MAXsssN 1.91
BCUTZ-1l 5.68
| 13
|
TOLTERODINE TARTRATE
|
Cc1ccc(O)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
| 1
|
AMID_O 0.07
ATS7pe 879.21
RPCG 0.18
SdssC 0.0
FilterItLogS -5.33
SpMAD_A 1.24
ATS8pe 903.77
MAXsssN 2.52
BCUTZ-1l 5.68
| 14
|
L-702958
|
CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2
| 1
|
AMID_O 0.22
ATS7pe 855.22
RPCG 0.1
SdssC 0.0
FilterItLogS -6.09
SpMAD_A 1.29
ATS8pe 755.01
MDEO-11 0.65
MAXsssN 2.52
BCUTZ-1l 5.68
| 15
|
OUABAIN
|
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](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
| 1
|
AMID_O 0.54
ATS7pe 1969.37
RPCG 0.07
SdssC 0.39
FilterItLogS 0.33
SpMAD_A 1.26
ATS8pe 1783.3
MDEO-11 4.71
BCUTZ-1l 5.73
| 16
|
LIDOFLAZINE
|
Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
| 1
|
AMID_O 0.05
ATS7pe 1200.93
RPCG 0.08
SdssC 0.08
FilterItLogS -9.82
SpMAD_A 1.29
ATS8pe 1164.11
BCUTZ-1l 5.69
| 17
|
CISAPRIDE HYDRATE
|
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC
| 1
|
AMID_O 0.24
ATS7pe 960.22
RPCG 0.08
SdssC -0.28
FilterItLogS -5.88
SpMAD_A 1.28
ATS8pe 863.25
MAXsssN 2.28
BCUTZ-1l 5.69
| 20
|
BRL-37872
|
COc1ccc(CC[NH+](C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC
| 1
|
AMID_O 0.33
ATS7pe 1318.54
RPCG 0.07
SdssC -0.25
FilterItLogS -7.96
SpMAD_A 1.29
ATS8pe 1284.62
MDEO-11 0.65
MAXsssN 1.67
BCUTZ-1l 5.69
| 22
|
BMCL20031829_13
|
O=C1NCCN1CCN1CCC([C@@H]2CN(c3ccc(F)cc3)c3ccccc32)CC1
| 1
|
AMID_O 0.06
ATS7pe 974.75
RPCG 0.14
SdssC 0.08
FilterItLogS -4.96
SpMAD_A 1.34
ATS8pe 908.18
MAXsssN 2.5
BCUTZ-1l 5.69
| 24
|
WOMBAT59
|
N#Cc1ccc(Cn2cncc2C[NH+](CCCc2ccccc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
| 1
|
AMID_O 0.05
ATS7pe 1344.77
RPCG 0.1
SdssC 0.21
FilterItLogS -8.76
SpMAD_A 1.31
ATS8pe 1260.99
MAXsssN 1.97
BCUTZ-1l 5.69
| 25
|
IBUTILIDE
|
CCCCCCC[NH+](CC)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1
| 1
|
AMID_O 0.2
ATS7pe 856.26
RPCG 0.12
SdssC 0.0
FilterItLogS -6.44
SpMAD_A 1.2
ATS8pe 831.35
MDEO-11 0.6
BCUTZ-1l 5.69
| 26
|
NORASTEMIZOLE
|
Fc1ccc(Cn2c(NC3CC[NH2+]CC3)nc3ccccc32)cc1
| 1
|
AMID_O 0.0
ATS7pe 675.51
RPCG 0.12
SdssC 0.0
FilterItLogS -5.32
SpMAD_A 1.34
ATS8pe 686.23
BCUTZ-1l 5.69
| 27
|
DROPERIDOL
|
O=C(CCC[NH+]1CC=C([N+]2=c3ccccc3=NC2=O)CC1)c1ccc(F)cc1
| 1
|
AMID_O 0.13
ATS7pe 621.27
RPCG 0.16
SdssC 0.83
FilterItLogS -6.54
SpMAD_A 1.31
ATS8pe 554.17
MDEO-11 0.09
BCUTZ-1l 5.69
| 29
|
AMIODARONE HYDROCHLORIDE
|
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
| 1
|
AMID_O 0.19
ATS7pe 790.83
RPCG 0.09
SdssC 0.02
FilterItLogS -9.45
SpMAD_A 1.28
ATS8pe 820.02
MAXsssN 2.33
BCUTZ-1l 5.67
| 32
|
DESBUTYLHALOFANTRINE
|
CCCCNCC[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
| 1
|
AMID_O 0.06
ATS7pe 816.44
RPCG 0.23
SdssC 0.0
FilterItLogS -8.78
SpMAD_A 1.24
ATS8pe 772.39
BCUTZ-1l 5.63
| 33
|
N-DESBUTYLHALOFANTRINE
|
CCCCNCCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
| 1
|
AMID_O 0.06
ATS7pe 816.44
RPCG 0.23
SdssC 0.0
FilterItLogS -8.78
SpMAD_A 1.24
ATS8pe 772.39
BCUTZ-1l 5.63
| 34
|
WOMBAT06
|
c1ccc(-c2[nH]c3ccccc3c2C2CCN(c3ccccc3)CC2)cc1
| 1
|
AMID_O 0.0
ATS7pe 845.98
RPCG 0.11
SdssC 0.0
FilterItLogS -6.65
SpMAD_A 1.38
ATS8pe 655.24
MAXsssN 2.52
BCUTZ-1l 5.67
| 35
|
BMCL20031829_01
|
O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cl)cc23)CC1
| 1
|
AMID_O 0.06
ATS7pe 930.52
RPCG 0.15
SdssC 0.08
FilterItLogS -5.54
SpMAD_A 1.34
ATS8pe 870.72
MAXsssN 2.49
BCUTZ-1l 5.68
| 36
|
THIORIDAZINE
|
CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2
| 1
|
AMID_O 0.0
ATS7pe 726.84
RPCG 0.15
SdssC 0.0
FilterItLogS -6.15
SpMAD_A 1.34
ATS8pe 762.15
MAXsssN 2.57
BCUTZ-1l 5.7
| 37
|
KETANSERIN
|
O=C(c1ccc(F)cc1)C1CC[NH+](CCn2c(=O)[nH]c3ccccc3c2=O)CC1
| 1
|
AMID_O 0.19
ATS7pe 739.63
RPCG 0.11
SdssC 0.06
FilterItLogS -5.8
SpMAD_A 1.31
ATS8pe 650.26
MDEO-11 0.41
BCUTZ-1l 5.68
| 38
|
VERAPAMIL
|
COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
| 1
|
AMID_O 0.23
ATS7pe 1254.09
RPCG 0.09
SdssC 0.0
FilterItLogS -7.81
SpMAD_A 1.26
ATS8pe 1188.53
BCUTZ-1l 5.69
| 42
|
9-HYDROXYRISPERIDONE
|
CC1=NC2=[N+](CCC[C@H]2O)C(=O)[C@@H]1CC[NH+]1CCC(c2noc3cc(F)ccc23)CC1
| 1
|
AMID_O 0.18
ATS7pe 950.74
RPCG 0.09
SdssC 1.46
FilterItLogS -6.19
SpMAD_A 1.32
ATS8pe 842.72
MDEO-11 0.2
BCUTZ-1l 5.68
| 43
|
OLANZAPINE
|
Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1
| 1
|
AMID_O 0.0
ATS7pe 607.48
RPCG 0.13
SdssC 1.13
FilterItLogS -5.04
SpMAD_A 1.33
ATS8pe 547.4
MAXsssN 2.45
BCUTZ-1l 5.7
| 46
|
NPS-2143
|
CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N
| 1
|
AMID_O 0.13
ATS7pe 802.97
RPCG 0.1
SdssC 0.0
FilterItLogS -7.0
SpMAD_A 1.27
ATS8pe 643.4
BCUTZ-1l 5.65
| 47
|
WOMBAT28
|
CCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O
| 1
|
AMID_O 0.05
ATS7pe 1217.37
RPCG 0.1
SdssC 0.27
FilterItLogS -6.72
SpMAD_A 1.32
ATS8pe 1077.79
MAXsssN 2.01
BCUTZ-1l 5.69
| 48
|
AMSACRINE
|
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
| 1
|
AMID_O 0.19
ATS7pe 712.21
RPCG 0.1
SdssC 0.0
FilterItLogS -6.7
SpMAD_A 1.29
ATS8pe 657.42
MDEO-11 0.5
BCUTZ-1l 5.66
| 50
|
APRINIDINE
|
CC[NH+](CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
| 1
|
AMID_O 0.0
ATS7pe 830.78
RPCG 0.15
SdssC 0.0
FilterItLogS -6.32
SpMAD_A 1.32
ATS8pe 790.76
MAXsssN 2.66
BCUTZ-1l 5.69
| 51
|
AWD_23-111
|
CC[NH+](CC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1
| 1
|
AMID_O 0.19
ATS7pe 1627.52
RPCG 0.1
SdssC -0.15
FilterItLogS -6.32
SpMAD_A 1.29
ATS8pe 1627.52
MDEO-11 0.99
MAXsssN 2.17
BCUTZ-1l 5.69
| 57
|
LOBELINE
|
CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1.CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2
| 1
|
ATS7pe 1615.73
RPCG 0.06
SdssC 0.21
FilterItLogS -10.03
ATS8pe 1494.27
MDEO-11 0.0
MAXsssN 2.52
| 58
|
OXATOMIDE
|
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
| 1
|
AMID_O 0.06
ATS7pe 1041.88
RPCG 0.14
SdssC 0.0
FilterItLogS -5.85
SpMAD_A 1.35
ATS8pe 841.68
MAXsssN 2.6
BCUTZ-1l 5.69
| 59
|
CHLOROPHENIRAMINE
|
CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1
| 1
|
AMID_O 0.0
ATS7pe 513.1
RPCG 0.08
SdssC 0.0
FilterItLogS -4.91
SpMAD_A 1.27
ATS8pe 424.8
MAXsssN 2.2
BCUTZ-1l 5.69
| 60
|
WOMBAT56
|
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
| 1
|
AMID_O 0.06
ATS7pe 767.93
RPCG 0.11
SdssC 0.17
FilterItLogS -5.91
SpMAD_A 1.31
ATS8pe 651.91
MAXsssN 1.9
BCUTZ-1l 5.69
| 64
|
CYAMEMAZINE (RACEMATE)
|
C[C@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21
| 1
|
AMID_O 0.0
ATS7pe 643.7
RPCG 0.07
SdssC 0.0
FilterItLogS -4.71
SpMAD_A 1.28
ATS8pe 552.74
MAXsssN 2.37
BCUTZ-1l 5.69
| 66
|
WOMBAT61
|
N#Cc1ccc(Cn2cncc2C[NH+](CCC[NH3+])[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
| 1
|
AMID_O 0.05
ATS7pe 1239.11
RPCG 0.08
SdssC 0.21
FilterItLogS -7.12
SpMAD_A 1.3
ATS8pe 1095.52
MAXsssN 1.95
BCUTZ-1l 5.69
| 67
|
SAXITOXIN
|
N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1
| 1
|
AMID_O 0.34
ATS7pe 403.29
RPCG 0.11
SdssC -1.11
FilterItLogS 0.26
SpMAD_A 1.23
ATS8pe 242.2
MDEO-11 0.6
MAXsssN 1.45
BCUTZ-1l 5.81
| 68
|
CARVEDILOL (RACEMATE)
|
COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12
| 1
|
AMID_O 0.26
ATS7pe 744.19
RPCG 0.07
SdssC 0.0
FilterItLogS -6.48
SpMAD_A 1.33
ATS8pe 643.35
BCUTZ-1l 5.66
| 70
|
ATROPINE
|
C[NH+]1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2
| 1
|
AMID_O 0.26
ATS7pe 520.21
RPCG 0.13
SdssC -0.28
FilterItLogS -2.89
SpMAD_A 1.3
ATS8pe 524.53
MDEO-11 0.25
BCUTZ-1l 5.69
| 71
|
DOXAZOSIN
|
COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC
| 1
|
AMID_O 0.3
ATS7pe 871.37
RPCG 0.07
SdssC -0.08
FilterItLogS -4.24
SpMAD_A 1.34
ATS8pe 747.1
MAXsssN 2.02
BCUTZ-1l 5.68
| 73
|
PRENYLAMINE
|
C[C@H](Cc1ccccc1)[NH2+]CCC(c1ccccc1)c1ccccc1
| 1
|
AMID_O 0.0
ATS7pe 806.69
RPCG 0.14
SdssC 0.0
FilterItLogS -6.89
SpMAD_A 1.33
ATS8pe 677.72
BCUTZ-1l 5.69
| 74
|
BMCL-16-2006-4265_26
|
CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@@H](c3ccc4c(c3)[C@H](N)NO4)[C@@H]3C[C@H]32)CC1
| 1
|
AMID_O 0.09
ATS7pe 1379.14
RPCG 0.12
SdssC -0.45
FilterItLogS -5.83
SpMAD_A 1.3
ATS8pe 1437.86
MAXsssN 2.38
BCUTZ-1l 5.69
| 77
|
N_DEMETHYLHALOFANTRINE
|
[NH3+]CC[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
| 1
|
AMID_O 0.07
ATS7pe 632.84
RPCG 0.15
SdssC 0.0
FilterItLogS -7.23
SpMAD_A 1.23
ATS8pe 573.35
BCUTZ-1l 5.63
| 79
|
CYAMEMAZIN
|
C[C@H](CN1c2ccccc2Sc2ccc(C#N)cc21)C[NH+](C)C
| 1
|
AMID_O 0.0
ATS7pe 666.14
RPCG 0.15
SdssC 0.0
FilterItLogS -5.43
SpMAD_A 1.28
ATS8pe 590.54
MAXsssN 2.38
BCUTZ-1l 5.69
| 82
|
CYAMEMAZINE
|
C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21
| 1
|
AMID_O 0.0
ATS7pe 643.7
RPCG 0.07
SdssC 0.0
FilterItLogS -4.71
SpMAD_A 1.28
ATS8pe 552.74
MAXsssN 2.37
BCUTZ-1l 5.69
| 83
|
WOMBAT27
|
N#Cc1ccc(Cn2cncc2C[NH+](Cc2cccnc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
| 1
|
AMID_O 0.05
ATS7pe 1232.9
RPCG 0.1
SdssC 0.2
FilterItLogS -7.03
SpMAD_A 1.33
ATS8pe 1096.73
MAXsssN 1.98
BCUTZ-1l 5.69
| 84
|
BROMPHENIRAMINE MALEATE
|
CN(C)CC[C@H](c1ccc(Br)cc1)c1ccccn1
| 1
|
AMID_O 0.0
ATS7pe 510.59
RPCG 0.08
SdssC 0.0
FilterItLogS -5.13
SpMAD_A 1.27
ATS8pe 421.85
MAXsssN 2.22
BCUTZ-1l 5.69
| 85
|
BCTC
|
CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
| 1
|
AMID_O 0.07
ATS7pe 523.2
RPCG 0.16
SdssC -0.07
FilterItLogS -5.03
SpMAD_A 1.26
ATS8pe 502.56
MAXsssN 2.12
BCUTZ-1l 5.69
| 87
|
DRONEDARONE
|
CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
| 1
|
AMID_O 0.24
ATS7pe 1416.99
RPCG 0.08
SdssC -0.15
FilterItLogS -9.91
SpMAD_A 1.25
ATS8pe 1313.62
MDEO-11 0.6
MAXsssN 2.53
BCUTZ-1l 5.67
| 88
|
GF-109203X
|
CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
| 1
|
AMID_O 0.12
ATS7pe 868.49
RPCG 0.11
SdssC 0.17
FilterItLogS -6.49
SpMAD_A 1.31
ATS8pe 840.64
MDEO-11 0.25
MAXsssN 2.16
BCUTZ-1l 5.67
| 89
|
AJMALINE
|
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O
| 1
|
AMID_O 0.15
ATS7pe 682.04
RPCG 0.12
SdssC 0.0
FilterItLogS -1.65
SpMAD_A 1.36
ATS8pe 382.05
MDEO-11 0.17
MAXsssN 2.42
BCUTZ-1l 5.69
| 91
|
MCI-154
|
O=C1CCC(c2ccc(Nc3ccncc3)cc2)=NN1
| 1
|
AMID_O 0.09
ATS7pe 302.9
RPCG 0.16
SdssC 0.89
FilterItLogS -4.47
SpMAD_A 1.33
ATS8pe 203.62
BCUTZ-1l 5.69
| 92
|
QUINIDINE
|
C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
| 1
|
AMID_O 0.15
ATS7pe 682.2
RPCG 0.13
SdssC 0.0
FilterItLogS -4.27
SpMAD_A 1.36
ATS8pe 617.91
BCUTZ-1l 5.67
| 93
|
L-365260
|
Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
| 1
|
AMID_O 0.12
ATS7pe 815.11
RPCG 0.13
SdssC -0.15
FilterItLogS -6.07
SpMAD_A 1.31
ATS8pe 706.72
MDEO-11 0.2
MAXsssN 1.53
BCUTZ-1l 5.69
| 94
|
WOMBAT58
|
N#Cc1ccc(Cn2cncc2C[NH+](CC[NH+]2CC[NH2+]CC2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
| 1
|
AMID_O 0.05
ATS7pe 1468.12
RPCG 0.06
SdssC 0.24
FilterItLogS -7.82
SpMAD_A 1.32
ATS8pe 1440.67
MAXsssN 1.99
BCUTZ-1l 5.69
| 95
|
LAPATINIB
|
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
| 1
|
AMID_O 0.19
ATS7pe 896.55
RPCG 0.05
SdssC 0.0
FilterItLogS -10.52
SpMAD_A 1.28
ATS8pe 854.16
MDEO-11 0.5
BCUTZ-1l 5.68
| 96
|
AMINOMETHYL TETRAHYDRONAPHTHALENE KETOPIPERAZINE 2D
|
CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(Cc3ccsc3)CC1=O)C2
| 1
|
AMID_O 0.06
ATS7pe 858.64
RPCG 0.12
SdssC 0.3
FilterItLogS -5.47
SpMAD_A 1.32
ATS8pe 720.95
MAXsssN 2.46
BCUTZ-1l 5.68
| 97
|
COCAETHYLENE
|
CCOC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C
| 1
|
AMID_O 0.33
ATS7pe 690.5
RPCG 0.11
SdssC -0.59
FilterItLogS -3.25
SpMAD_A 1.29
ATS8pe 694.52
MDEO-11 0.17
BCUTZ-1l 5.69
| 98
|
PALIPERIDONE
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@@H]2O
| 1
|
AMID_O 0.18
ATS7pe 866.72
RPCG 0.11
SdssC 0.0
FilterItLogS -5.49
SpMAD_A 1.32
ATS8pe 795.31
MDEO-11 0.2
MAXsssN 2.37
BCUTZ-1l 5.68
| 99
|
ROPINIROLE HYDROCHLORIDE
|
CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl
| 1
|
ATS7pe 524.79
RPCG 0.15
SdssC 0.13
FilterItLogS -5.59
ATS8pe 492.66
MAXsssN 2.52
| 100
|
BMCL-16-2007-1777-15
|
CN(CCCN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
| 1
|
AMID_O 0.07
ATS7pe 787.09
RPCG 0.15
SdssC 0.43
FilterItLogS -4.7
SpMAD_A 1.3
ATS8pe 777.02
MAXsssN 1.67
BCUTZ-1l 5.68
| 102
|
DESIPRAMINE
|
C[NH2+]CCCN1c2ccccc2CCc2ccccc21
| 1
|
AMID_O 0.0
ATS7pe 581.07
RPCG 0.16
SdssC 0.0
FilterItLogS -5.25
SpMAD_A 1.34
ATS8pe 471.24
MAXsssN 2.52
BCUTZ-1l 5.69
| 103
|
BMCL-16-2006-4313-27
|
O=C1NC[C@@H](c2ccccc2)C12CCN([C@H]1CCCC[C@@H]1c1ccccc1)CC2
| 1
|
AMID_O 0.06
ATS7pe 1053.06
RPCG 0.12
SdssC 0.29
FilterItLogS -5.79
SpMAD_A 1.37
ATS8pe 836.31
MAXsssN 2.72
BCUTZ-1l 5.69
| 104
|
JMC20066569-1
|
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)c(Cl)cc2o1
| 1
|
AMID_O 0.3
ATS7pe 695.64
RPCG 0.1
SdssC -0.41
FilterItLogS -6.95
SpMAD_A 1.31
ATS8pe 646.04
MDEO-11 0.2
MAXsssN 2.34
BCUTZ-1l 5.67
| 105
|
MIBEFRADIL
|
COCC(=O)O[C@@]1(CC[NH+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
| 1
|
AMID_O 0.16
ATS7pe 1620.21
RPCG 0.09
SdssC -0.34
FilterItLogS -8.85
SpMAD_A 1.27
ATS8pe 1517.6
BCUTZ-1l 5.68
| 106
|
NIFEKALANT
|
Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
| 1
|
AMID_O 0.3
ATS7pe 748.02
RPCG 0.12
SdssC 0.0
FilterItLogS -3.92
SpMAD_A 1.24
ATS8pe 743.29
MDEO-11 1.03
MAXsssN 2.08
BCUTZ-1l 5.69
| 107
|
1-{4-[({4-[(4-BROMO-2-FLUOROPHENYL)AMINO]-6-METHOXYQUINAZOLIN-7-YL}OXY)METHYL]PIPERIDIN-1-YL}-2-(DIMETHYLAMINO)ETHANONE
|
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)CN(C)C)CC1
| 1
|
AMID_O 0.16
ATS7pe 1073.4
RPCG 0.08
SdssC 0.16
FilterItLogS -7.12
SpMAD_A 1.28
ATS8pe 973.13
MAXsssN 1.92
BCUTZ-1l 5.68
| 110
|
BMCL-16-2007-1777-20
|
CC(C)(C)[C@@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
| 1
|
AMID_O 0.07
ATS7pe 890.27
RPCG 0.12
SdssC 0.37
FilterItLogS -5.02
SpMAD_A 1.26
ATS8pe 796.92
MAXsssN 1.64
BCUTZ-1l 5.68
| 111
|
WOMBAT01
|
Fc1ccc2c([C@@H]3C[NH2+]CC[C@H]3F)c(-c3ccsc3)[nH]c2c1
| 1
|
AMID_O 0.0
ATS7pe 657.61
RPCG 0.14
SdssC 0.0
FilterItLogS -5.68
SpMAD_A 1.33
ATS8pe 431.01
BCUTZ-1l 5.67
| 112
|
TERODILINE
|
C[C@H](CC(c1ccccc1)c1ccccc1)[NH2+]C(C)(C)C
| 1
|
AMID_O 0.0
ATS7pe 773.37
RPCG 0.17
SdssC 0.0
FilterItLogS -5.55
SpMAD_A 1.24
ATS8pe 660.03
BCUTZ-1l 5.69
| 113
|
PRAZOSIN
|
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
| 1
|
AMID_O 0.27
ATS7pe 717.05
RPCG 0.09
SdssC -0.11
FilterItLogS -3.87
SpMAD_A 1.32
ATS8pe 566.39
MAXsssN 2.01
BCUTZ-1l 5.68
| 114
|
null |
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=N)c2cc1OC
| 1
|
AMID_O 0.27
ATS7pe 692.08
RPCG 0.09
SdssC -0.11
FilterItLogS -4.28
SpMAD_A 1.32
ATS8pe 553.52
MAXsssN 2.03
BCUTZ-1l 5.68
| 115
|
WOMBAT40
|
Fc1ccc(-c2[nH]c3cc(F)ccc3c2[C@@H]2C[NH2+]CC[C@@H]2F)cc1
| 1
|
AMID_O 0.0
ATS7pe 754.95
RPCG 0.13
SdssC 0.0
FilterItLogS -6.53
SpMAD_A 1.31
ATS8pe 601.77
BCUTZ-1l 5.67
| 117
|
1,4-DIHYDROINDENO[1,2-C]PYRAZOL_85
|
C(#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1)COc1ccccc1
| 1
|
AMID_O 0.06
ATS7pe 499.09
RPCG 0.08
SdssC 0.0
FilterItLogS -7.18
SpMAD_A 1.36
ATS8pe 522.86
BCUTZ-1l 5.66
| 119
|
BMCL20031829_19
|
CCC(=O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
| 1
|
AMID_O 0.08
ATS7pe 415.31
RPCG 0.14
SdssC 0.06
FilterItLogS -5.39
SpMAD_A 1.3
ATS8pe 326.34
BCUTZ-1l 5.68
| 122
|
DONEPEZIL
|
COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2
| 1
|
AMID_O 0.2
ATS7pe 875.8
RPCG 0.11
SdssC 0.29
FilterItLogS -6.56
SpMAD_A 1.33
ATS8pe 694.78
BCUTZ-1l 5.69
| 123
|
AMINOMETHYL TETRAHYDRONAPHTHALENE KETOPIPERAZINE 4A
|
O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCC(C(F)(F)F)CC3)ccc2C1
| 1
|
AMID_O 0.05
ATS7pe 1071.32
RPCG 0.15
SdssC 0.18
FilterItLogS -7.08
SpMAD_A 1.29
ATS8pe 1012.0
MAXsssN 2.18
BCUTZ-1l 5.68
| 124
|
AMLODIPINE
|
CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl
| 1
|
AMID_O 0.33
ATS7pe 1169.92
RPCG 0.09
SdssC 0.6
FilterItLogS -5.43
SpMAD_A 1.24
ATS8pe 1013.87
MDEO-11 0.17
BCUTZ-1l 5.69
| 125
|
RENZAPRIDE
|
COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[NH+]2CCC[C@H]1C2
| 1
|
AMID_O 0.17
ATS7pe 525.14
RPCG 0.12
SdssC -0.13
FilterItLogS -4.27
SpMAD_A 1.3
ATS8pe 515.15
BCUTZ-1l 5.69
| 126
|
MICONAZOLE
|
Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
| 1
|
AMID_O 0.08
ATS7pe 575.39
RPCG 0.07
SdssC 0.0
FilterItLogS -7.05
SpMAD_A 1.26
ATS8pe 505.18
BCUTZ-1l 5.69
| 127
|
BMCL-16-2007-1777-16
|
CC(C)(CN)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@H]1c1ccccc1
| 1
|
AMID_O 0.07
ATS7pe 753.39
RPCG 0.12
SdssC 0.48
FilterItLogS -5.0
SpMAD_A 1.28
ATS8pe 768.09
MAXsssN 1.68
BCUTZ-1l 5.68
| 130
|
LORATADINE
|
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
| 1
|
AMID_O 0.14
ATS7pe 922.3
RPCG 0.23
SdssC 2.38
FilterItLogS -6.19
SpMAD_A 1.32
ATS8pe 636.79
MAXsssN 1.8
BCUTZ-1l 5.68
| 132
|
APOMORPHINE HYDROCHLORIDE
|
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
| 1
|
ATS7pe 402.08
RPCG 0.16
SdssC 0.0
FilterItLogS -4.21
ATS8pe 245.6
MDEO-11 0.33
MAXsssN 2.39
| 134
|
BMCL-16-2007-1777-17
|
CC(C)[C@@H](N)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@H]1c1ccccc1
| 1
|
AMID_O 0.07
ATS7pe 792.77
RPCG 0.12
SdssC 0.39
FilterItLogS -4.65
SpMAD_A 1.28
ATS8pe 726.8
MAXsssN 1.64
BCUTZ-1l 5.68
| 135
|
L-ALPHA-ACETYLMETHADOL
|
CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
| 1
|
AMID_O 0.14
ATS7pe 1531.67
RPCG 0.16
SdssC -0.23
FilterItLogS -5.28
SpMAD_A 1.26
ATS8pe 1204.13
MAXsssN 2.22
BCUTZ-1l 5.68
| 136
|
CHLOROQUINE
|
CC[NH+](CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12
| 1
|
AMID_O 0.0
ATS7pe 636.73
RPCG 0.15
SdssC 0.0
FilterItLogS -6.88
SpMAD_A 1.26
ATS8pe 575.5
BCUTZ-1l 5.67
| 137
|
JMC20066569-20
|
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Br)cc2o1
| 1
|
AMID_O 0.31
ATS7pe 691.45
RPCG 0.1
SdssC -0.35
FilterItLogS -6.41
SpMAD_A 1.32
ATS8pe 638.87
MDEO-11 0.2
MAXsssN 2.36
BCUTZ-1l 5.67
| 138
|
TEDISAMIL
|
C1CCC2(C1)C1C[NH+](CC3CC3)CC2C[NH+](CC2CC2)C1
| 1
|
AMID_O 0.0
ATS7pe 802.24
RPCG 0.11
SdssC 0.0
FilterItLogS -4.57
SpMAD_A 1.36
ATS8pe 741.06
BCUTZ-1l 5.77
| 139
|
WOMBAT38
|
Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(C3=CNC=CC3)[nH]c2c1
| 1
|
AMID_O 0.0
ATS7pe 806.47
RPCG 0.13
SdssC 1.08
FilterItLogS -5.07
SpMAD_A 1.34
ATS8pe 626.86
BCUTZ-1l 5.67
| 140
|
BTHP
|
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3[C@@H](Cc3ccccc3)N1CC2
| 1
|
AMID_O 0.23
ATS7pe 1390.43
RPCG 0.06
SdssC 0.0
FilterItLogS -7.12
SpMAD_A 1.34
ATS8pe 1278.71
MAXsssN 2.64
BCUTZ-1l 5.68
| 141
|
MEFLOQUINE
|
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCC[NH2+]1
| 1
|
AMID_O 0.07
ATS7pe 893.37
RPCG 0.14
SdssC 0.0
FilterItLogS -5.49
SpMAD_A 1.23
ATS8pe 624.6
BCUTZ-1l 5.67
| 142
|
DAURICINE
|
COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2
| 1
|
AMID_O 0.25
ATS7pe 1708.84
RPCG 0.07
SdssC 0.0
FilterItLogS -9.08
SpMAD_A 1.32
ATS8pe 1532.68
MAXsssN 2.4
BCUTZ-1l 5.69
| 143
|
TRAZODONE
|
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
| 1
|
AMID_O 0.07
ATS7pe 548.02
RPCG 0.18
SdssC 0.0
FilterItLogS -3.66
SpMAD_A 1.33
ATS8pe 485.63
MAXsssN 2.45
BCUTZ-1l 5.7
| 144
|
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