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
|
|---|---|---|---|---|
VERAPAMIL
|
COc1ccc(CC[N@H+](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
| 51
|
JMC20066569-31
|
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccccc2o1
| 1
|
AMID_O 0.32
ATS7pe 684.86
RPCG 0.1
SdssC -0.34
FilterItLogS -5.49
SpMAD_A 1.34
ATS8pe 635.26
MDEO-11 0.2
MAXsssN 2.36
BCUTZ-1l 5.67
| 57
|
SIBUTRAMINE
|
CC(C)CC([NH+](C)C)C1(c2ccc(Cl)cc2)CCC1
| 0
|
AMID_O 0.0
ATS7pe 866.43
RPCG 0.18
SdssC 0.0
FilterItLogS -5.61
SpMAD_A 1.19
ATS8pe 384.89
BCUTZ-1l 5.69
| 58
|
PROTRIPTYLINE
|
C[NH2+]CCCC1c2ccccc2C=Cc2ccccc21
| 1
|
AMID_O 0.0
ATS7pe 555.33
RPCG 0.17
SdssC 0.0
FilterItLogS -5.49
SpMAD_A 1.34
ATS8pe 438.51
BCUTZ-1l 5.68
| 59
|
CISAPRIDE
|
COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[NH+](CCCOc2ccc(F)cc2)C[C@@H]1OC
| 1
|
AMID_O 0.24
ATS7pe 984.62
RPCG 0.08
SdssC -0.27
FilterItLogS -6.59
SpMAD_A 1.28
ATS8pe 895.37
BCUTZ-1l 5.69
| 60
|
BMCL20031829_21
|
CC[C@@H](O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
| 1
|
AMID_O 0.08
ATS7pe 469.68
RPCG 0.16
SdssC 0.0
FilterItLogS -4.91
SpMAD_A 1.3
ATS8pe 367.37
BCUTZ-1l 5.68
| 64
|
FENTANYL
|
CCC(=O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1
| 1
|
AMID_O 0.07
ATS7pe 904.93
RPCG 0.13
SdssC 0.24
FilterItLogS -5.47
SpMAD_A 1.33
ATS8pe 690.04
MAXsssN 2.05
BCUTZ-1l 5.69
| 66
|
BENZOYLECGONINE
|
C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C2
| 0
|
AMID_O 0.35
ATS7pe 388.76
RPCG 0.14
SdssC -1.56
FilterItLogS -2.78
SpMAD_A 1.29
ATS8pe 408.23
MDEO-11 0.72
BCUTZ-1l 5.69
| 67
|
BAPTA-AM
|
CC(=O)OCOC(=O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O
| 1
|
AMID_O 0.56
ATS7pe 1166.88
RPCG 0.06
SdssC -5.13
FilterItLogS -2.34
SpMAD_A 1.21
ATS8pe 1017.08
MDEO-11 2.9
MAXsssN 1.21
BCUTZ-1l 5.7
| 68
|
SILDENAFIL
|
CCCC1=N[N+](C)=C2C(=O)N=C(c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)N=C12
| 0
|
AMID_O 0.22
ATS7pe 976.91
RPCG 0.08
SdssC 1.24
FilterItLogS -6.13
SpMAD_A 1.26
ATS8pe 978.61
MDEO-11 0.6
MAXsssN 1.5
BCUTZ-1l 5.69
| 70
|
DESVENLAFAXINE
|
CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
| 0
|
AMID_O 0.19
ATS7pe 777.18
RPCG 0.18
SdssC 0.0
FilterItLogS -2.86
SpMAD_A 1.24
ATS8pe 492.77
MDEO-11 0.14
MAXsssN 2.13
BCUTZ-1l 5.69
| 71
|
BMCL20031829_06
|
O=C1NCCN1CCN1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1
| 1
|
AMID_O 0.06
ATS7pe 1095.76
RPCG 0.15
SdssC 0.09
FilterItLogS -5.21
SpMAD_A 1.34
ATS8pe 1056.2
MAXsssN 2.52
BCUTZ-1l 5.68
| 73
|
MIANSERINE
|
CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1
| 1
|
AMID_O 0.0
ATS7pe 498.26
RPCG 0.06
SdssC 0.0
FilterItLogS -3.92
SpMAD_A 1.36
ATS8pe 285.88
MAXsssN 2.61
BCUTZ-1l 5.68
| 74
|
BMCL-16-2006-1782-14
|
CC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
| 1
|
AMID_O 0.14
ATS7pe 720.13
RPCG 0.15
SdssC 0.45
FilterItLogS -4.92
SpMAD_A 1.24
ATS8pe 756.77
MDEO-11 0.14
MAXsssN 1.63
BCUTZ-1l 5.68
| 77
|
CARVEDILOL
|
COc1ccccc1OCC[NH2+]C[C@@H](O)COC1=CC=CC2=Nc3ccccc3[C@@H]12
| 1
|
AMID_O 0.26
ATS7pe 784.96
RPCG 0.09
SdssC 1.82
FilterItLogS -5.12
SpMAD_A 1.33
ATS8pe 683.19
BCUTZ-1l 5.69
| 79
|
AMIODARONE
|
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1
| 1
|
AMID_O 0.19
ATS7pe 813.76
RPCG 0.11
SdssC 0.02
FilterItLogS -10.17
SpMAD_A 1.28
ATS8pe 835.31
BCUTZ-1l 5.67
| 82
|
AVE0118
|
COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cccnc2)cc1
| 1
|
AMID_O 0.15
ATS7pe 950.59
RPCG 0.09
SdssC -0.2
FilterItLogS -8.75
SpMAD_A 1.32
ATS8pe 882.58
MDEO-11 0.11
BCUTZ-1l 5.67
| 83
|
KETOCONAZOLE
|
CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 1
|
AMID_O 0.22
ATS7pe 928.45
RPCG 0.07
SdssC 0.13
FilterItLogS -5.68
SpMAD_A 1.31
ATS8pe 759.51
MAXsssN 2.28
BCUTZ-1l 5.69
| 84
|
TRIAMTERENE
|
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
| 1
|
AMID_O 0.0
ATS7pe 292.95
RPCG 0.1
SdssC 0.0
FilterItLogS -3.27
SpMAD_A 1.28
ATS8pe 215.75
BCUTZ-1l 5.69
| 85
|
PROPRANOLOL
|
CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12
| 1
|
AMID_O 0.2
ATS7pe 459.11
RPCG 0.13
SdssC 0.0
FilterItLogS -3.92
SpMAD_A 1.28
ATS8pe 345.74
BCUTZ-1l 5.66
| 87
|
BMCL-16-2006-17782-20
|
CN(CCO)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
| 1
|
AMID_O 0.19
ATS7pe 753.82
RPCG 0.13
SdssC 0.12
FilterItLogS -3.65
SpMAD_A 1.27
ATS8pe 730.88
MDEO-11 0.43
MAXsssN 1.49
BCUTZ-1l 5.68
| 88
|
SOLIFENACIN
|
O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
| 1
|
AMID_O 0.14
ATS7pe 838.82
RPCG 0.21
SdssC -0.16
FilterItLogS -3.94
SpMAD_A 1.37
ATS8pe 777.65
MAXsssN 2.43
BCUTZ-1l 5.68
| 89
|
DOXEPINE
|
C[NH+](C)CC/C=C1/c2ccccc2COc2ccccc21
| 1
|
AMID_O 0.1
ATS7pe 574.98
RPCG 0.15
SdssC 1.31
FilterItLogS -5.66
SpMAD_A 1.31
ATS8pe 519.22
BCUTZ-1l 5.67
| 91
|
TRIMIPRAMINE
|
CC(CN1c2ccccc2CCc2ccccc21)C[NH+](C)C
| 1
|
AMID_O 0.0
ATS7pe 756.27
RPCG 0.15
SdssC 0.0
FilterItLogS -5.66
SpMAD_A 1.29
ATS8pe 696.82
MAXsssN 2.55
BCUTZ-1l 5.69
| 92
|
4,4'-DIFLUOROBENZHYDROL
|
OC(c1ccc(F)cc1)c1ccc(F)cc1
| 0
|
AMID_O 0.11
ATS7pe 190.16
RPCG 0.18
SdssC 0.0
FilterItLogS -3.74
SpMAD_A 1.27
ATS8pe 123.92
BCUTZ-1l 5.69
| 93
|
AMINOMETHYL TETRAHYDRONAPHTHALENE KETOPIPERAZINE 2C
|
CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCC3CCCCC3)CC1=O)C2
| 1
|
AMID_O 0.06
ATS7pe 1092.35
RPCG 0.12
SdssC 0.36
FilterItLogS -5.96
SpMAD_A 1.33
ATS8pe 1036.27
MAXsssN 2.47
BCUTZ-1l 5.68
| 94
|
VINPOCETINE
|
CCOC(=O)C1=C[C@]2(CC)CCC[NH+]3CCc4c(n1c1ccccc41)[C@H]32
| 1
|
AMID_O 0.14
ATS7pe 955.89
RPCG 0.13
SdssC 0.56
FilterItLogS -5.14
SpMAD_A 1.35
ATS8pe 770.6
BCUTZ-1l 5.68
| 95
|
BMCL20031829_11
|
CC(C)(O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
| 1
|
AMID_O 0.15
ATS7pe 1219.93
RPCG 0.08
SdssC 0.0
FilterItLogS -6.07
SpMAD_A 1.3
ATS8pe 1059.41
MDEO-11 0.3
MAXsssN 2.46
BCUTZ-1l 5.69
| 96
|
HYDROXYHALOPERIDOL
|
O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
| 1
|
AMID_O 0.14
ATS7pe 635.11
RPCG 0.12
SdssC 0.0
FilterItLogS -5.36
SpMAD_A 1.28
ATS8pe 535.77
MDEO-11 0.11
MAXsssN 2.32
BCUTZ-1l 5.69
| 97
|
TAMOXIFENE
|
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
| 1
|
AMID_O 0.07
ATS7pe 1004.45
RPCG 0.07
SdssC 2.64
FilterItLogS -6.8
SpMAD_A 1.3
ATS8pe 803.92
MAXsssN 2.12
BCUTZ-1l 5.67
| 98
|
BEPRIDIL
|
CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1
| 1
|
AMID_O 0.07
ATS7pe 1208.45
RPCG 0.12
SdssC 0.0
FilterItLogS -6.08
SpMAD_A 1.3
ATS8pe 1314.5
MAXsssN 2.53
BCUTZ-1l 5.69
| 99
|
DISOPYRAMIDE
|
CC(C)[NH+](CC[C@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
| 0
|
AMID_O 0.07
ATS7pe 971.35
RPCG 0.13
SdssC -0.34
FilterItLogS -5.3
SpMAD_A 1.24
ATS8pe 1001.64
BCUTZ-1l 5.69
| 100
|
BMCL-16-2007-1777-22
|
O=C([C@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@@H]1c1ccccc1
| 1
|
AMID_O 0.14
ATS7pe 714.24
RPCG 0.13
SdssC 0.19
FilterItLogS -4.21
SpMAD_A 1.33
ATS8pe 658.63
MDEO-11 0.33
MAXsssN 1.55
BCUTZ-1l 5.68
| 102
|
CLOBUTINOL
|
C[C@@H](CN(C)C)[C@](C)(O)Cc1ccc(Cl)cc1
| 1
|
AMID_O 0.1
ATS7pe 506.17
RPCG 0.18
SdssC 0.0
FilterItLogS -3.63
SpMAD_A 1.16
ATS8pe 264.22
MAXsssN 2.1
BCUTZ-1l 5.69
| 103
|
(2R)-N-(4-TERT-BUTYLPHENYL)-N'-CYANO-4-(3-FLUOROPYRIDIN-2-YL)-2-METHYLPIPERAZINE-1-CARBOXIMIDAMIDE
|
C[C@H]1CN(c2ncccc2F)CCN1/C(=N/C#N)Nc1ccc(C(C)(C)C)cc1
| 1
|
AMID_O 0.0
ATS7pe 730.54
RPCG 0.09
SdssC 0.5
FilterItLogS -5.07
SpMAD_A 1.24
ATS8pe 662.6
MAXsssN 2.04
BCUTZ-1l 5.69
| 104
|
TOLTERODINE
|
Cc1ccc(O)c([C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)c1
| 1
|
AMID_O 0.07
ATS7pe 923.74
RPCG 0.14
SdssC 0.0
FilterItLogS -6.05
SpMAD_A 1.24
ATS8pe 939.96
BCUTZ-1l 5.68
| 105
|
vitamine_K
|
CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O
| 1
|
AMID_O 0.11
ATS7pe 1189.57
RPCG 0.1
SdssC 2.59
FilterItLogS -9.13
SpMAD_A 1.22
ATS8pe 1268.96
MDEO-11 0.2
BCUTZ-1l 5.68
| 106
|
PYRIDOXINE
|
Cc1ncc(CO)c(CO)c1O
| 0
|
AMID_O 0.44
ATS7pe 81.55
RPCG 0.19
SdssC 0.0
FilterItLogS -1.34
SpMAD_A 1.24
ATS8pe 14.52
MDEO-11 0.65
BCUTZ-1l 5.71
| 107
|
MESORIDAZINE
|
C[NH+]1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21
| 1
|
AMID_O 0.07
ATS7pe 768.3
RPCG 0.15
SdssC 0.0
FilterItLogS -6.04
SpMAD_A 1.32
ATS8pe 811.17
MAXsssN 2.46
BCUTZ-1l 5.7
| 110
|
BRL-32872
|
COc1ccc(CCN(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC
| 1
|
AMID_O 0.33
ATS7pe 1276.12
RPCG 0.07
SdssC -0.26
FilterItLogS -7.25
SpMAD_A 1.29
ATS8pe 1239.32
MDEO-11 0.65
MAXsssN 2.21
BCUTZ-1l 5.69
| 111
|
C(CCO)CC(C(=O)O)N
|
N[C@H](CCCCO)C(=O)O
| 0
|
AMID_O 0.51
ATS7pe 120.86
RPCG 0.21
SdssC -0.97
FilterItLogS 0.03
SpMAD_A 1.12
ATS8pe 42.06
MDEO-11 0.65
BCUTZ-1l 5.82
| 112
|
NIFEDIPINE
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
| 0
|
AMID_O 0.43
ATS7pe 927.0
RPCG 0.13
SdssC -0.19
FilterItLogS -3.84
SpMAD_A 1.24
ATS8pe 632.82
MDEO-11 1.08
BCUTZ-1l 5.69
| 113
|
BMCL20031829_14
|
Fc1ccc(-n2cc(C3CCNCC3)c3cc(Cl)ccc32)cc1
| 1
|
AMID_O 0.0
ATS7pe 595.42
RPCG 0.1
SdssC 0.0
FilterItLogS -5.84
SpMAD_A 1.34
ATS8pe 506.6
BCUTZ-1l 5.68
| 114
|
SERTINDOLE16
|
CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12
| 0
|
AMID_O 0.0
ATS7pe 426.55
RPCG 0.12
SdssC 0.0
FilterItLogS -5.85
SpMAD_A 1.29
ATS8pe 333.01
BCUTZ-1l 5.68
| 115
|
RISPERIDONE
|
CC1=NC2=[N+](CCCC2)C(=O)C1CC[NH+]1CCC(c2noc3cc(F)ccc23)CC1
| 1
|
AMID_O 0.13
ATS7pe 917.15
RPCG 0.1
SdssC 2.23
FilterItLogS -7.01
SpMAD_A 1.33
ATS8pe 818.2
BCUTZ-1l 5.68
| 117
|
PENTAMIDINE
|
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
| 0
|
AMID_O 0.16
ATS7pe 451.39
RPCG 0.07
SdssC 0.12
FilterItLogS -4.64
SpMAD_A 1.26
ATS8pe 468.74
BCUTZ-1l 5.69
| 119
|
bekm-1
|
Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1
| 1
|
AMID_O 0.05
ATS7pe 1151.2
RPCG 0.08
SdssC 0.0
FilterItLogS -11.05
SpMAD_A 1.28
ATS8pe 1058.52
BCUTZ-1l 5.69
| 122
|
null |
NC(=O)NOC[C@H]1NC(=O)NC1=O
| 0
|
AMID_O 0.55
ATS7pe 133.84
RPCG 0.15
SdssC -1.96
FilterItLogS -0.15
SpMAD_A 1.16
ATS8pe 85.96
MDEO-11 0.49
BCUTZ-1l 5.85
| 123
|
TAPENTADOL
|
CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C
| 1
|
AMID_O 0.11
ATS7pe 472.91
RPCG 0.23
SdssC 0.0
FilterItLogS -3.02
SpMAD_A 1.17
ATS8pe 345.11
MAXsssN 2.22
BCUTZ-1l 5.69
| 124
|
E-4031
|
Cc1cccc(CC[NH+]2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1
| 1
|
AMID_O 0.18
ATS7pe 712.37
RPCG 0.12
SdssC 0.16
FilterItLogS -6.12
SpMAD_A 1.25
ATS8pe 630.07
MDEO-11 0.6
BCUTZ-1l 5.69
| 125
|
lumefantrine
|
CCCC[NH+](CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C\c1ccc(Cl)cc1
| 1
|
AMID_O 0.05
ATS7pe 1357.78
RPCG 0.13
SdssC 1.05
FilterItLogS -11.14
SpMAD_A 1.29
ATS8pe 1274.29
BCUTZ-1l 5.67
| 126
|
C(CO)N1C(=NN=N1)N
|
Nc1nnnn1CCO
| 0
|
AMID_O 0.19
ATS7pe 9.68
RPCG 0.21
SdssC 0.0
FilterItLogS 0.5
SpMAD_A 1.22
ATS8pe 0.0
BCUTZ-1l 5.89
| 127
|
WOMBAT31
|
Fc1cccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(-c3ccccc3)[nH]c12
| 1
|
AMID_O 0.0
ATS7pe 761.04
RPCG 0.13
SdssC 0.0
FilterItLogS -6.11
SpMAD_A 1.34
ATS8pe 566.58
BCUTZ-1l 5.67
| 130
|
MDL_74156
|
O=C(OC1C[C@@H]2CC3C[C@H](C1)[NH+]2C[C@@H]3O)c1c[nH]c2ccccc12
| 1
|
AMID_O 0.24
ATS7pe 486.44
RPCG 0.12
SdssC -0.22
FilterItLogS -3.29
SpMAD_A 1.34
ATS8pe 481.77
MDEO-11 0.11
BCUTZ-1l 5.68
| 0
|
SOPHOCARPINE
|
O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@H]34
| 0
|
AMID_O 0.1
ATS7pe 367.6
RPCG 0.21
SdssC 0.27
FilterItLogS -1.21
SpMAD_A 1.37
ATS8pe 148.52
MAXsssN 2.74
BCUTZ-1l 5.75
| 1
|
BMCL-16-2007-1777-21
|
CC(C)(C)[C@@H](NC(=O)OCCO)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@H]1c1ccccc1
| 1
|
AMID_O 0.22
ATS7pe 1221.14
RPCG 0.13
SdssC -0.73
FilterItLogS -5.28
SpMAD_A 1.25
ATS8pe 1206.03
MDEO-11 0.51
MAXsssN 1.54
BCUTZ-1l 5.68
| 3
|
ROSIGLITAZONE
|
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
| 0
|
AMID_O 0.22
ATS7pe 442.24
RPCG 0.13
SdssC -0.49
FilterItLogS -4.5
SpMAD_A 1.29
ATS8pe 379.68
MDEO-11 0.25
MAXsssN 2.03
BCUTZ-1l 5.69
| 4
|
(5AR,9R)-2,9-DIMETHYL-5,5A,6,7,8,9-HEXAHYDROPYRIDO[3',2':4,5]PYRROLO[1,2-A]PYRAZINE
|
Cc1ccc2c(n1)N1[C@H](C)CNC[C@H]1C2
| 1
|
AMID_O 0.0
ATS7pe 256.33
RPCG 0.12
SdssC 0.0
FilterItLogS -2.81
SpMAD_A 1.31
ATS8pe 156.35
MAXsssN 2.5
BCUTZ-1l 5.72
| 5
|
AMBASILIDE
|
Nc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)C[NH+](Cc2ccccc2)C3)cc1
| 1
|
AMID_O 0.07
ATS7pe 694.06
RPCG 0.12
SdssC 0.15
FilterItLogS -4.39
SpMAD_A 1.31
ATS8pe 650.19
MAXsssN 2.06
BCUTZ-1l 5.69
| 7
|
PERPHENAZINE
|
OCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 1
|
AMID_O 0.06
ATS7pe 756.09
RPCG 0.09
SdssC 0.0
FilterItLogS -6.5
SpMAD_A 1.33
ATS8pe 675.45
MAXsssN 2.44
BCUTZ-1l 5.7
| 8
|
OXAPROZIN
|
O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
| 0
|
AMID_O 0.25
ATS7pe 471.31
RPCG 0.15
SdssC -1.11
FilterItLogS -5.56
SpMAD_A 1.32
ATS8pe 464.54
MDEO-11 0.5
BCUTZ-1l 5.69
| 9
|
Wombat1
|
Fc1ccc2c(C3C[NH2+]CCC3F)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
| 11
|
VESNARINONE
|
COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC
| 1
|
AMID_O 0.25
ATS7pe 750.95
RPCG 0.09
SdssC 0.08
FilterItLogS -4.69
SpMAD_A 1.33
ATS8pe 658.43
MDEO-11 0.08
MAXsssN 2.29
BCUTZ-1l 5.69
| 12
|
ERYTHROMYCIN
|
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]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O
| 0
|
AMID_O 0.48
ATS7pe 3526.13
RPCG 0.05
SdssC -1.17
FilterItLogS -3.13
SpMAD_A 1.2
ATS8pe 4159.73
MDEO-11 2.73
BCUTZ-1l 5.77
| 13
|
PROPIVERINE
|
CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
| 1
|
AMID_O 0.22
ATS7pe 1090.41
RPCG 0.17
SdssC -0.32
FilterItLogS -4.9
SpMAD_A 1.31
ATS8pe 1095.92
MAXsssN 2.26
BCUTZ-1l 5.69
| 14
|
RIVASTIGMINE
|
CCN(C)C(=O)Oc1cccc([C@H](C)[NH+](C)C)c1
| 0
|
AMID_O 0.21
ATS7pe 438.48
RPCG 0.17
SdssC -0.32
FilterItLogS -3.27
SpMAD_A 1.21
ATS8pe 365.34
MAXsssN 1.54
BCUTZ-1l 5.69
| 15
|
FLUVASTATIN
|
CC(C)n1c(/C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21
| 0
|
AMID_O 0.23
ATS7pe 1013.3
RPCG 0.11
SdssC -1.36
FilterItLogS -4.63
SpMAD_A 1.24
ATS8pe 977.61
MDEO-11 1.47
BCUTZ-1l 5.67
| 16
|
2-ETHYLIDENE-1,5-DIMETHYL-3,3-DIPHENYLPYRROLIDINE (EDDP) (RACEMATE)
|
C/C=C1\N(C)[C@H](C)CC1(c1ccccc1)c1ccccc1
| 0
|
AMID_O 0.0
ATS7pe 796.92
RPCG 0.05
SdssC 1.41
FilterItLogS -4.79
SpMAD_A 1.32
ATS8pe 418.34
MAXsssN 2.43
BCUTZ-1l 5.68
| 17
|
ONDANSETRON
|
Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O
| 1
|
AMID_O 0.08
ATS7pe 491.34
RPCG 0.11
SdssC 0.28
FilterItLogS -4.02
SpMAD_A 1.33
ATS8pe 348.62
BCUTZ-1l 5.67
| 20
|
WOMBAT11
|
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cccnc3[S-])C2=O)cc1
| 1
|
AMID_O 0.12
ATS7pe 728.75
RPCG 0.1
SdssC -0.59
FilterItLogS -4.71
SpMAD_A 1.31
ATS8pe 622.13
MDEO-11 0.25
MAXsssN 1.27
BCUTZ-1l 5.69
| 22
|
DESMETHYLASTEMIZOLE
|
Oc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
| 1
|
AMID_O 0.05
ATS7pe 1028.62
RPCG 0.1
SdssC 0.0
FilterItLogS -7.37
SpMAD_A 1.33
ATS8pe 1036.81
BCUTZ-1l 5.69
| 24
|
2-AMINO-N-PYRIMIDIN-4-YLACETAMIDE-2
|
Cc1ccc(-c2nc(NC(=O)CN3CCCN(C)CC3)cc(-n3nccc3C)n2)o1
| 1
|
AMID_O 0.13
ATS7pe 751.05
RPCG 0.09
SdssC -0.09
FilterItLogS -4.7
SpMAD_A 1.29
ATS8pe 767.92
MAXsssN 2.29
BCUTZ-1l 5.74
| 25
|
VERNAKALANT HYDROCHLORIDE
|
COc1ccc(CCO[C@@H]2CCCC[C@@H]2N2CC[C@@H](O)C2)cc1OC
| 1
|
AMID_O 0.3
ATS7pe 826.41
RPCG 0.09
SdssC 0.0
FilterItLogS -3.56
SpMAD_A 1.31
ATS8pe 688.31
MAXsssN 2.44
BCUTZ-1l 5.69
| 26
|
VITAMINE_K
|
CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
| 1
|
AMID_O 0.11
ATS7pe 1189.57
RPCG 0.1
SdssC 2.59
FilterItLogS -9.13
SpMAD_A 1.22
ATS8pe 1268.96
MDEO-11 0.2
BCUTZ-1l 5.68
| 27
|
JMC20066569-22
|
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1
| 1
|
AMID_O 0.31
ATS7pe 700.31
RPCG 0.1
SdssC -0.46
FilterItLogS -5.9
SpMAD_A 1.32
ATS8pe 643.72
MDEO-11 0.2
MAXsssN 2.32
BCUTZ-1l 5.67
| 29
|
4-DESMETHYLOLANZAPINE
|
Cc1cc2c(s1)=Nc1ccccc1NC=2N1CCNCC1
| 1
|
AMID_O 0.0
ATS7pe 539.86
RPCG 0.1
SdssC 1.2
FilterItLogS -4.66
SpMAD_A 1.35
ATS8pe 431.42
MAXsssN 2.43
BCUTZ-1l 5.69
| 32
|
HESPERITIN
|
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
| 0
|
AMID_O 0.5
ATS7pe 338.34
RPCG 0.1
SdssC -0.29
FilterItLogS -2.78
SpMAD_A 1.25
ATS8pe 319.16
MDEO-11 0.97
BCUTZ-1l 5.69
| 33
|
SERTINDOLE6
|
O=C1NCCN1CC[NH+]1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1
| 0
|
AMID_O 0.06
ATS7pe 1133.03
RPCG 0.12
SdssC 0.11
FilterItLogS -5.93
SpMAD_A 1.34
ATS8pe 1077.87
MAXsssN 1.96
BCUTZ-1l 5.68
| 34
|
SELEGILINE
|
C#CC[NH+](C)[C@H](C)Cc1ccccc1
| 0
|
AMID_O 0.0
ATS7pe 285.28
RPCG 0.19
SdssC 0.0
FilterItLogS -3.41
SpMAD_A 1.23
ATS8pe 160.2
BCUTZ-1l 5.67
| 35
|
BMCL-16-2006-17782-18
|
CC(C)(C)[C@H](O)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
| 1
|
AMID_O 0.19
ATS7pe 912.16
RPCG 0.12
SdssC -0.07
FilterItLogS -4.37
SpMAD_A 1.24
ATS8pe 817.04
MDEO-11 0.54
MAXsssN 1.42
BCUTZ-1l 5.68
| 36
|
5-HYDROXYPROPAFENONE
|
CCCNC[C@@H](O)COc1ccc(O)cc1C(=O)CCc1ccccc1
| 0
|
AMID_O 0.28
ATS7pe 709.9
RPCG 0.12
SdssC -0.1
FilterItLogS -5.11
SpMAD_A 1.27
ATS8pe 675.65
MDEO-11 0.46
BCUTZ-1l 5.69
| 37
|
ZIPRASIDONE
|
O=C1Cc2cc(CC[NH+]3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
| 1
|
AMID_O 0.06
ATS7pe 659.9
RPCG 0.12
SdssC 0.06
FilterItLogS -6.91
SpMAD_A 1.34
ATS8pe 592.98
MAXsssN 2.42
BCUTZ-1l 5.68
| 38
|
BMCL-16-2006-5861-8i
|
CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2
| 1
|
AMID_O 0.08
ATS7pe 536.1
RPCG 0.19
SdssC 0.65
FilterItLogS -5.73
SpMAD_A 1.3
ATS8pe 406.9
BCUTZ-1l 5.7
| 42
|
BENPERIDOL
|
O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
| 1
|
AMID_O 0.13
ATS7pe 661.33
RPCG 0.16
SdssC 0.06
FilterItLogS -5.17
SpMAD_A 1.31
ATS8pe 556.13
MDEO-11 0.09
MAXsssN 2.36
BCUTZ-1l 5.69
| 43
|
BERBERINE
|
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
| 0
|
AMID_O 0.32
ATS7pe 589.5
RPCG 0.07
SdssC 0.0
FilterItLogS -5.02
SpMAD_A 1.37
ATS8pe 442.98
BCUTZ-1l 5.66
| 46
|
null |
NC(N)=NC[C@@H](N)C(=O)O
| 0
|
AMID_O 0.34
ATS7pe 112.64
RPCG 0.16
SdssC -1.28
FilterItLogS 1.3
SpMAD_A 1.09
ATS8pe 19.36
MDEO-11 0.5
BCUTZ-1l 5.84
| 47
|
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[Cu+2]
|
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Cu+2]
| 0
|
ATS7pe 459.58
RPCG 0.36
SdssC -4.91
FilterItLogS 1.35
ATS8pe 437.09
MDEO-11 4.33
MAXsssN 1.07
| 48
|
AZIMILIDE
|
C[NH+]1CC[NH+](CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1
| 1
|
AMID_O 0.18
ATS7pe 776.54
RPCG 0.08
SdssC -0.57
FilterItLogS -6.3
SpMAD_A 1.3
ATS8pe 690.45
MDEO-11 0.25
MAXsssN 1.31
BCUTZ-1l 5.69
| 50
|
EBASTINE
|
CC(C)(C)c1ccc(C(=O)CCC[NH+]2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
| 1
|
AMID_O 0.11
ATS7pe 1176.04
RPCG 0.11
SdssC 0.26
FilterItLogS -8.54
SpMAD_A 1.3
ATS8pe 1145.92
BCUTZ-1l 5.69
| 51
|
JMC20066569-23
|
N#Cc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
| 1
|
AMID_O 0.3
ATS7pe 713.86
RPCG 0.1
SdssC -0.42
FilterItLogS -5.7
SpMAD_A 1.33
ATS8pe 663.31
MDEO-11 0.2
MAXsssN 2.33
BCUTZ-1l 5.67
| 57
|
VINPOCETINE
|
CCOC(=O)C1=C[C@]2(CC)CCC[NH+]3CCc4c(n1c1ccccc41)[C@@H]32
| 1
|
AMID_O 0.14
ATS7pe 955.89
RPCG 0.13
SdssC 0.56
FilterItLogS -5.14
SpMAD_A 1.35
ATS8pe 770.6
BCUTZ-1l 5.68
| 58
|
WOMBAT41
|
Fc1ccc(-c2[nH]c3cc(F)ccc3c2[C@H]2CCC[NH2+]C2)cc1
| 1
|
AMID_O 0.0
ATS7pe 725.67
RPCG 0.14
SdssC 0.0
FilterItLogS -6.49
SpMAD_A 1.33
ATS8pe 582.32
BCUTZ-1l 5.67
| 59
|
MISOLASTINE
|
O=c1cc[nH+]c(NCC2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)[nH]1
| 1
|
AMID_O 0.06
ATS7pe 1001.48
RPCG 0.1
SdssC 0.0
FilterItLogS -6.3
SpMAD_A 1.34
ATS8pe 967.76
MAXsssN 2.34
BCUTZ-1l 5.69
| 60
|
METHADONE
|
CCC(=O)C(C[C@@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1
| 1
|
AMID_O 0.08
ATS7pe 1167.54
RPCG 0.15
SdssC 0.29
FilterItLogS -5.84
SpMAD_A 1.28
ATS8pe 874.19
BCUTZ-1l 5.68
| 64
|
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