Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Drug 1
|
O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCCC2
| 1
|
Drug 2
|
O=c1c2ccccc2c(=O)c2c1ccc1c2[nH]c2c3c(=O)c4ccccc4c(=O)c3c3[nH]c4c(ccc5c(=O)c6ccccc6c(=O)c54)c3c12
| 0
|
Drug 3
|
[N-]=[N+]=CC(=O)NCC(=O)NN
| 1
|
Drug 4
|
[N-]=[N+]=C1C=NC(=O)NC1=O
| 1
|
Drug 6
|
CCCCN(CC(O)C1=CC(=[N+]=[N-])C(=O)C=C1)N=O
| 1
|
Drug 7
|
[N-]=[N+]=CC(=O)OCC(N)C(=O)O
| 1
|
Drug 9
|
CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)OCC4(C)C3CCC21C
| 0
|
Drug 10
|
Nc1nc(N)nc(N)n1
| 0
|
Drug 11
|
Cc1ccc(N=Nc2c(O)ccc3ccccc23)c([N+](=O)[O-])c1
| 1
|
Drug 12
|
CC(C)CC(=O)Nc1snc2ccccc12
| 0
|
Drug 13
|
Cc1cccc([N+](=O)[O-])c1C
| 1
|
Drug 15
|
CCC[N+](=O)[O-]
| 0
|
Drug 16
|
O=C(O)c1cc([N+](=O)[O-])cc2cccnc12
| 1
|
Drug 18
|
NC(=O)Nc1nc2ccccc2[nH]1
| 1
|
Drug 20
|
Nc1ccc2c(c1)oc1ccccc12
| 1
|
Drug 21
|
Cc1ccc2ccc3ccc(C)cc3c2c1
| 1
|
Drug 22
|
Cc1cc2c(nc(N)n2C)c2ncc(-c3ccccc3)nc12
| 1
|
Drug 24
|
NNc1nnc(NN)c2ccccc12
| 1
|
Drug 25
|
C=CC(=O)NCNC(=O)C=C
| 1
|
Drug 26
|
OCc1cc2c3c(cccc3c1)-c1ccccc1-2
| 0
|
Drug 28
|
Cc1cc(O)c2c(c1)C(=O)C13C4C(=O)C56C(=O)c7c(O)cc(C)cc7C(=O)C57C(C(=O)C16C2=O)C(C)C3C7C4C
| 0
|
Drug 29
|
Cc1nc(N)nc(N)n1
| 0
|
Drug 30
|
CCNc1nc(N)nc(Cl)n1
| 0
|
Drug 32
|
CC(=O)NC(CSC(Cl)=C(Cl)Cl)C(=O)O
| 1
|
Drug 33
|
CC(C)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](C)C[C@@H]12
| 1
|
Drug 34
|
CCN=NNCC
| 1
|
Drug 36
|
O=[N+]([O-])c1ccc2c(c1)-c1cccc3cccc-2c13
| 1
|
Drug 38
|
c1ccc(-c2ccc(CC[C@H]3CO3)cc2)cc1
| 1
|
Drug 39
|
Oc1cc2c3ccccc3ccc2c2ccccc12
| 1
|
Drug 40
|
Oc1ccc2ccccc2c1N=Nc1ccccc1
| 1
|
Drug 43
|
CCOC(=O)C(C)Br
| 1
|
Drug 44
|
COC1(OC2CCC3C4CCC5CC6SC6CC5(C)C4CCC23C)CCCC1
| 0
|
Drug 46
|
CC(=C\C1=CCOC1=O)/C=C(C)/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O
| 1
|
Drug 47
|
CCO[P@](=S)(CC)Sc1ccccc1
| 0
|
Drug 48
|
Nc1ccc([N+](=O)[O-])c(N)c1
| 1
|
Drug 49
|
CCSCCSP(=O)(OC)OC
| 0
|
Drug 52
|
Brc1ccccc1
| 0
|
Drug 53
|
Cc1cc(N)c(S(=O)(=O)O)cc1Cl
| 0
|
Drug 54
|
Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1
| 0
|
Drug 55
|
CN(C)CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
| 1
|
Drug 58
|
Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O
| 0
|
Drug 59
|
COCCl
| 0
|
Drug 60
|
O=NN1CCOCC1
| 1
|
Drug 62
|
Nc1ccc(Nc2ccccc2)cc1
| 0
|
Drug 63
|
C=C(C)C(=O)OCCCCC
| 0
|
Drug 64
|
O=C(O)c1ccccc1
| 0
|
Drug 66
|
c1cc2c3c(c1)ccc1cccc(c13)C2
| 1
|
Drug 67
|
Fc1ccccc1-c1ccccc1
| 0
|
Drug 68
|
Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)cc1Cl
| 0
|
Drug 70
|
CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
| 0
|
Drug 71
|
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
| 0
|
Drug 72
|
Nc1ccc2ccccc2c1N=Nc1ccc([N+](=O)[O-])cc1
| 1
|
Drug 74
|
Oc1ccc(Cc2ccccc2O)cc1
| 0
|
Drug 76
|
CC(=O)N(O)c1ccc(Oc2ccccc2)cc1
| 1
|
Drug 77
|
CC(C)(c1ccc(OP(O)O)cc1)c1ccc(OP(O)O)cc1
| 0
|
Drug 78
|
CCCCCCCC(=O)Cl
| 1
|
Drug 81
|
CCNC(=O)Nc1ncc([N+](=O)[O-])s1
| 1
|
Drug 82
|
COc1ccc(O)c2c(=O)c3c(OC)cc4c(c3oc12)[C@@H]1C=CO[C@H]1O4
| 1
|
Drug 83
|
O=[N+]([O-])c1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
| 1
|
Drug 85
|
O=C1C=C[C@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1[C@H]2[C@H]1O[C@H]1C3=O
| 1
|
Drug 86
|
COC(N)=O
| 0
|
Drug 90
|
Cc1c2ccccc2c(CBr)c2ccccc12
| 1
|
Drug 92
|
C=CC(=O)OC
| 0
|
Drug 94
|
OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1
| 1
|
Drug 97
|
Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)c1
| 0
|
Drug 99
|
CCCCN(COC(C)=O)N=O
| 1
|
Drug 102
|
Nc1c(O)cc(Cc2cc(Cl)c(N)c(OS(=O)(=O)O)c2)cc1Cl
| 0
|
Drug 103
|
C1CSCCO1
| 0
|
Drug 104
|
Cc1ccccc1N
| 1
|
Drug 105
|
O=C1c2ccccc2-c2ccccc21
| 0
|
Drug 108
|
CS(=O)(=O)Nc1ccc(Nc2c3ccc(N=[N+]=[N-])cc3nc3ccc(N=[N+]=[N-])cc23)cc1
| 0
|
Drug 110
|
C/C=C(\Cl)C1=CC(=O)C23CC2C(C)(C)OC3(O)C1=O
| 1
|
Drug 113
|
Nc1ccccc1SCCSc1ccccc1N
| 1
|
Drug 114
|
O=C(NO)c1ccccc1O
| 1
|
Drug 115
|
Nc1c(O)cccc1[N+](=O)[O-]
| 0
|
Drug 116
|
CC(C)(C)c1ccc(/C=C/c2ccc(N)cc2)cc1
| 0
|
Drug 117
|
O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O
| 1
|
Drug 118
|
c1cc2c3c(cccc3c1)CC2
| 0
|
Drug 119
|
CN(C)CCCNc1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12
| 1
|
Drug 120
|
CCCCOc1ccc(N=O)cc1
| 1
|
Drug 121
|
Cc1cc(S(=O)(=O)O)c(N)cc1Cl
| 1
|
Drug 122
|
COC(=O)C1=CCCN(C)C1
| 1
|
Drug 123
|
CNC(=O)ON
| 1
|
Drug 124
|
C=CC(=O)O
| 0
|
Drug 125
|
O=C(O)CC(=O)O
| 0
|
Drug 126
|
CCCCC=O
| 0
|
Drug 127
|
O=Nc1ccccc1-c1ccccc1
| 1
|
Drug 129
|
CSC(C)(C)C(=O)NC(CS)C(=O)O
| 0
|
Drug 130
|
C[n+]1ccc(-c2cc[n+](C)cc2)cc1
| 0
|
Drug 134
|
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
| 0
|
Drug 135
|
O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
| 0
|
Drug 136
|
COc1ccc(O)c(C(C)(C)C)c1
| 0
|
Drug 137
|
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCl
| 1
|
Drug 138
|
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C
| 0
|
Drug 139
|
OCc1cc2ccc3cccc4ccc(c1)c2c34
| 1
|
Drug 140
|
CCCCON(OC(C)=O)C(=O)c1ccc(-c2ccccc2)cc1
| 1
|
Drug 141
|
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
| 0
|
Drug 142
|
N#Cc1ccccc1C#N
| 0
|
Drug 143
|
CC(=O)Nc1cc(N=[N+]([O-])c2ccc(C)c(NC(C)=O)c2)ccc1C
| 0
|
Drug 144
|
CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(=C(O)OC2CN(C(c3ccccc3)c3ccccc3)C2)C(N)=N1
| 0
|
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