Drug_ID
string | Drug
string | Y
int64 |
|---|---|---|
Drug 145
|
c1cc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1
| 0
|
Drug 146
|
CC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1
| 1
|
Drug 147
|
C=CC(=O)OCCCCCC
| 0
|
Drug 149
|
ClC(Cl)(Cl)c1ccccc1
| 1
|
Drug 150
|
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)NCCCCCCCCCCCCCCCCCC
| 0
|
Drug 152
|
CCC(CC)[N+](=O)[O-]
| 0
|
Drug 153
|
CCCC(=O)/N=c1\sn(C(=O)CCC)c2ccc([N+](=O)[O-])cc12
| 1
|
Drug 154
|
Cc1ccc(C#N)cc1
| 0
|
Drug 155
|
COc1nsc2cc(OCC3CO3)ccc12
| 1
|
Drug 158
|
CCCON=O
| 1
|
Drug 161
|
O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
| 0
|
Drug 162
|
c1ccc2c(c1)ccc1ccc3c(c12)CCC3
| 1
|
Drug 163
|
N#CCCN
| 0
|
Drug 164
|
Clc1cccc2oc3ccccc3c12
| 0
|
Drug 165
|
C[C@@H]1C=Cc2c1ccc1c2ccc2ccccc21
| 1
|
Drug 166
|
CCCCC
| 0
|
Drug 170
|
[N-]=[N+]=NCCC(N)C(=O)O
| 1
|
Drug 171
|
COc1ccc2oc([N+](=O)[O-])cc2c1N(CCCl)CCCl
| 1
|
Drug 172
|
CC(C)CCOC(=O)/C=C\c1ccccc1
| 0
|
Drug 174
|
Cc1ccc(S(=O)(=O)NN)cc1
| 1
|
Drug 175
|
FC(F)C(F)(F)F
| 0
|
Drug 178
|
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
| 1
|
Drug 180
|
O=C1NC(=O)C(Cl)(Cl)C1=C(Cl)Cl
| 1
|
Drug 182
|
CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C
| 1
|
Drug 183
|
Cc1ccc(N)c(C)c1
| 1
|
Drug 184
|
CN(C[C@H](O)CO)N=O
| 1
|
Drug 186
|
O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
| 1
|
Drug 187
|
C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
| 1
|
Drug 190
|
Cc1ccc2c(c1)C(C)C1C(=Nc3ccccc31)N2C
| 1
|
Drug 191
|
O=C(O)/C=C/c1ccc(Cl)cc1
| 0
|
Drug 192
|
CCc1ccc([N+](=O)[O-])cc1
| 0
|
Drug 193
|
NC(=O)CCCCC(N)=O
| 0
|
Drug 194
|
O=[N+]([O-])c1cccc2c1ccc1cccc([N+](=O)[O-])c12
| 1
|
Drug 195
|
CCCCOC(=O)c1ccccc1C(=O)OCCCC
| 0
|
Drug 197
|
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O
| 0
|
Drug 200
|
COc1cccc(N)c1
| 1
|
Drug 201
|
CCCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
| 1
|
Drug 202
|
O=P1(Oc2ccccc2)OCc2ccccc2O1
| 1
|
Drug 203
|
CN(C)c1ccc(N=O)cc1
| 1
|
Drug 204
|
CN(C)N=Nc1ccc(Br)cc1
| 1
|
Drug 205
|
C=C(C)C(=O)OC(C)(C)C
| 0
|
Drug 207
|
Nc1nc(O)c2nc(O)n(C3OC(CO)C(O)C3O)c2n1
| 0
|
Drug 209
|
CNCc1ccc(CSCCN=C(NC[C@H](O)c2ccc(O)cc2)NS(C)(=O)=O)o1
| 0
|
Drug 211
|
Cc1cccc(N)c1N
| 1
|
Drug 212
|
CCOC(=O)C[C@H](SP(=S)(OC)OC)C(=O)OCC
| 0
|
Drug 213
|
Nc1cccc2cccnc12
| 1
|
Drug 214
|
CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1C
| 0
|
Drug 215
|
N#CCCNCCC#N
| 0
|
Drug 219
|
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C
| 0
|
Drug 220
|
Clc1ccnc2ccccc12
| 1
|
Drug 222
|
O=C1OCC(CCl)=C1Br
| 1
|
Drug 223
|
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
| 0
|
Drug 224
|
COc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
| 1
|
Drug 225
|
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1
| 0
|
Drug 226
|
O=C1C=C(S(=O)(=O)O)c2ccccc2C1=O
| 1
|
Drug 227
|
Cc1ccc(S(=O)(=O)NC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
| 0
|
Drug 229
|
Cc1c([N+](=O)[O-])ccc2ccccc12
| 1
|
Drug 234
|
OC1c2ccc3cc4ccc5ccccc5c4nc3c2C2OC2C1O
| 1
|
Drug 235
|
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@@H]2O
| 0
|
Drug 236
|
CC(C)Nc1nc(Cl)nc(NC(C)C)n1
| 0
|
Drug 237
|
CNC(=O)CSP(=S)(OC)OC
| 1
|
Drug 238
|
CC[N+]([O-])(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
| 1
|
Drug 240
|
CCOc1ccccc1C(N)=O
| 0
|
Drug 242
|
CS(=O)c1ccc(Cl)cc1
| 0
|
Drug 243
|
CCCCCCCC/C=C\CCCCCCCCN
| 1
|
Drug 244
|
NCCCNCCCN
| 0
|
Drug 246
|
COC(=O)[C@]12O[C@@]1(C)[C@](O)(C(C)C)NC2=O
| 1
|
Drug 249
|
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
| 0
|
Drug 252
|
CC1=CC(=O)c2ccccc2C1=O
| 1
|
Drug 253
|
CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1
| 0
|
Drug 255
|
O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1
| 1
|
Drug 257
|
C=C1CCC2C(c3c(C)c(O)c4c(c31)C(=O)C(C)C4)C2(C)C
| 0
|
Drug 258
|
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(O)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1C(=O)OC
| 1
|
Drug 260
|
CS(=N)(=O)CCC(N)C(=O)O
| 0
|
Drug 262
|
O=Cc1cccc(Cl)c1
| 0
|
Drug 264
|
CCCCCCCCn1sccc1=O
| 0
|
Drug 266
|
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O
| 0
|
Drug 267
|
c1ccc2cnncc2c1
| 0
|
Drug 268
|
O=S(=O)(O)OCc1c2ccccc2c2ccc3cccc4ccc1c2c43
| 1
|
Drug 270
|
O=[N+]([O-])c1cc(-c2ccc(O)c([N+](=O)[O-])c2)ccc1O
| 0
|
Drug 271
|
O=C(OCc1cccc([N+](=O)[O-])c1)c1ccccc1
| 0
|
Drug 272
|
COC(=O)/C(C#N)=C/c1ccccc1Br
| 0
|
Drug 273
|
O=[N+]([O-])c1ccc2c(c1)oc1ccc([N+](=O)[O-])cc12
| 1
|
Drug 274
|
Cc1c(N=[N+]([O-])c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc([N+](=O)[O-])cc1[N+](=O)[O-]
| 1
|
Drug 275
|
C1CSCN1
| 1
|
Drug 276
|
O=Nn1cc(CCO)c2ccccc21
| 1
|
Drug 278
|
CC(C)(CO)CO
| 0
|
Drug 279
|
O=c1[nH]c(=O)n(Cl)c(=O)n1Cl
| 0
|
Drug 280
|
COC(=O)/C(C#N)=C/c1ccco1
| 0
|
Drug 281
|
COc1cc(-c2cc(OC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
| 0
|
Drug 283
|
COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
| 1
|
Drug 284
|
O=C(O)/C=C/c1ccccc1
| 0
|
Drug 287
|
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
| 0
|
Drug 288
|
CCN(CC)c1ccc([N+](=O)[O-])cc1
| 1
|
Drug 289
|
CCCCON(OC(C)=O)C(=O)c1ccc(C(C)(C)C)cc1
| 1
|
Drug 292
|
Cc1c2ccccc2cc2c3c(ccc12)C(O)C(O)C1OC31
| 1
|
Drug 293
|
COCCO
| 0
|
Drug 294
|
Fc1cc2ccccc2c2ncccc12
| 1
|
Drug 295
|
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
| 1
|
Drug 297
|
Cc1ccc(NCCO)cc1O
| 0
|
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