Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Drug 7068
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
| 0
|
Drug 7070
|
CCCCCCCCCCC=CC1CC(=O)OC1=O
| 0
|
Drug 7071
|
CC(O)C(=O)O
| 0
|
Drug 7072
|
NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
| 0
|
Drug 7073
|
CCOC(=O)CC(SP(=O)(OC)SC)C(=O)OCC
| 0
|
Drug 7074
|
N=c1ccn2c(n1)OC1C(O)C(CO)OC12
| 0
|
Drug 7075
|
O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1
| 0
|
Drug 7077
|
OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O
| 0
|
Drug 7078
|
CC12CCC3c4ccc(O)cc4CCC3C13CCC2(O)C(O)C3
| 0
|
Drug 7080
|
O=C(O)C=Cc1cnc[nH]1
| 0
|
Drug 7081
|
CC(=O)C(C)O
| 0
|
Drug 7083
|
C=C(C)C(=O)OCCCCCCCC
| 0
|
Drug 7084
|
CC(C)(C)CC(C)(S)CC(C)(C)C
| 0
|
Drug 7086
|
CC(CC(=O)O)C(=O)O
| 0
|
Drug 7088
|
CC(C)NCC(O)COc1cccc2c1OCC(O[N+](=O)[O-])C2
| 0
|
Drug 7092
|
COP(O)(=NC(C)=O)SC
| 0
|
Drug 7095
|
CCCCC(CC)CN
| 0
|
Drug 7096
|
CCC(C)C(C)CO
| 0
|
Drug 7098
|
CN(C)c1ccc(C2CC3(C)C(CCC3(O)C=CCO)C3CC=C4CC(=O)CCC4=C23)cc1
| 0
|
Drug 7099
|
O=NN(CC(=O)O)CC1(O)OCC(O)C(O)C1O
| 0
|
Drug 7100
|
COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl
| 0
|
Drug 7102
|
CCC1(CC(=O)O)OCCc2c1n(C)c1ccccc21
| 0
|
Drug 7103
|
COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43
| 0
|
Drug 7104
|
CNCc1ccc(CSCCNC(=NCC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1
| 0
|
Drug 7105
|
CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
| 0
|
Drug 7106
|
C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N
| 0
|
Drug 7107
|
CCc1cc(N)cc(C)c1Cc1c(C)cc(N)cc1CC
| 0
|
Drug 7108
|
CC(=O)CC(C)=O
| 0
|
Drug 7110
|
COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O
| 0
|
Drug 7111
|
CCCCC(CC)CO
| 0
|
Drug 7112
|
C=CC(C)(O)CCC=C(C)C
| 0
|
Drug 7114
|
CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1
| 0
|
Drug 7115
|
CCOP(=O)(OCC)OCC
| 0
|
Drug 7116
|
Nc1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)n1
| 0
|
Drug 7117
|
CCC(C)c1ccccc1O
| 0
|
Drug 7118
|
CC(O)COCC(C)O
| 0
|
Drug 7121
|
OC1c2ccccc2-c2cc3c(ccc4ccccc43)nc2C1O
| 0
|
Drug 7123
|
OC1CC23C=CC=CC2(C1)O3
| 0
|
Drug 7125
|
O=C(O)CC(Cl)C(=O)O
| 0
|
Drug 7126
|
Clc1nnc(Cl)c2ccccc12
| 0
|
Drug 7127
|
O=C1c2ccccc2C(=[N+]([O-])O)c2ccccc21
| 0
|
Drug 7131
|
CCC=[N+]([O-])O
| 0
|
Drug 7132
|
CCCCC(CC)COCCC#N
| 0
|
Drug 7133
|
CC(CCN(C)C)N(C)C
| 0
|
Drug 7134
|
Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1
| 0
|
Drug 7135
|
CCCCCCCCCCCC(=O)OCCS(=O)(=O)O
| 0
|
Drug 7137
|
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
| 0
|
Drug 7138
|
C1CCC2CCCCC2C1
| 0
|
Drug 7139
|
CCCCC(CC)COS(=O)(=O)O
| 0
|
Drug 7140
|
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1
| 0
|
Drug 7142
|
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
| 0
|
Drug 7143
|
CCCCCCCCCCCCCCCC(=O)OCC(O)c1oc(O)c(O)c1O
| 0
|
Drug 7146
|
CC(=O)c1c(O)c2n(c1O)C(C)(C)C1Cc3cccc4[nH]cc(c34)C21
| 0
|
Drug 7147
|
CC(=O)OC1C(O)C2OC3C=C(C)C(OC(=O)CC(C)C)CC3(OC(C)=O)C1(C)C21CO1
| 0
|
Drug 7148
|
CC(=O)OC1C(O)C2OC3CC(C)C(=O)C(=O)C3(CO)C1(C)C21CO1
| 0
|
Drug 7149
|
CC1CC2OC3C(O)C(O)C(C)(C34CO4)C2(CO)C(=O)C1=O
| 0
|
Drug 7150
|
Clc1ccc2c(c1)C(c1ccccc1)=NC=C1NN=CN12
| 0
|
Drug 7151
|
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O
| 0
|
Drug 7154
|
C#CC1(OC(C)=O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C
| 0
|
Drug 7155
|
CC1CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(=O)C1=O
| 0
|
Drug 7158
|
CC1C(=O)CC2(C(C)C)CC12
| 0
|
Drug 7160
|
Nc1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
| 0
|
Drug 7161
|
CC=CC(=O)OC1CC2OC3=CC(C)C(=O)CC3(C)C1(C)C21CO1
| 0
|
Drug 7162
|
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C
| 0
|
Drug 7163
|
C#CC1(O)CCC2C3CC=C4CC(=O)CCC4C3CCC21C
| 0
|
Drug 7164
|
CC(=O)OC1(C(C)=O)CCC2C3CC(C)=C4CC(=O)CCC4(C)C3CCC21C
| 0
|
Drug 7165
|
C1=CC2C3C=CC(C3)C2C1
| 0
|
Drug 7166
|
CC1=CCC2CC1C2(C)C
| 0
|
Drug 7167
|
O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12
| 0
|
Drug 7168
|
C=C1CCC=C(C)CCC2C1CC2(C)C
| 0
|
Drug 7171
|
C=CC1CCC2(C)OC2C1
| 0
|
Drug 7173
|
CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C
| 0
|
Drug 7174
|
CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
| 0
|
Drug 7175
|
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
| 0
|
Drug 7176
|
CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
| 0
|
Drug 7177
|
CC(CCC(=O)O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CC(=O)C12C
| 0
|
Drug 7178
|
NC(CSCc1ccccc1)C(=O)O
| 0
|
Drug 7180
|
CCCCCCC(O)CC=CCCCCCCCC(=O)O
| 0
|
Drug 7181
|
Nc1nc(O)c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2n1
| 0
|
Drug 7183
|
CC1=NCCc2c1[nH]c1cc(O)ccc21
| 0
|
Drug 7186
|
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
| 0
|
Drug 7188
|
CNC(C=[N+]([O-])O)=NCCSCc1ccc(CN(C)C)o1
| 0
|
Drug 7189
|
C=C1C2CCC(C2)C1(C)C
| 0
|
Drug 7200
|
O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
| 0
|
Drug 7201
|
Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(N)c1
| 1
|
Drug 7203
|
O=C(O)CCCCC1CCSS1
| 0
|
Drug 7205
|
ClCC1OC(CCl)OC(CCl)O1
| 1
|
Drug 7206
|
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O
| 0
|
Drug 7209
|
COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3
| 0
|
Drug 7217
|
CC12CCC(C1)C(C)(C)C2=O
| 0
|
Drug 7229
|
CCN1c2cc(N)ccc2-c2ccc(N)cc2C1c1ccccc1
| 1
|
Drug 7230
|
Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O
| 1
|
Drug 7236
|
Cc1cc(O)ccc1OP(=O)(Oc1cc(O)ccc1C)Oc1c(C)cccc1O
| 0
|
Drug 7239
|
CC1CCCN(N=O)C1
| 1
|
Drug 7241
|
O=C(O)C1=CC(O)C(O)C(O)C1
| 0
|
Drug 7243
|
c1ccc2c(c1)ccc1cc3c(cc12)c1c(c2ccccc23)O1
| 1
|
Drug 7244
|
CCN(CC)C(=S)S
| 0
|
Drug 7253
|
CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O
| 0
|
Drug 7254
|
O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
| 1
|
Drug 7263
|
CC1CC2OC(=O)C3(C)C2C(OC3(C)O)C2(C)C(=O)C=CC12
| 0
|
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