Drug_ID stringlengths 6 9 | Drug stringlengths 4 325 | Y float64 0 1 |
|---|---|---|
Drug 1062 | O=C(Oc1ccccc1)c1ccccc1O | 0 |
Drug 1063 | CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1 | 1 |
Drug 1065 | O=C(OCc1ccccc1)c1ccccc1O | 1 |
Drug 1074 | Cc1occc(=O)c1O | 0 |
Drug 1079 | CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | 0 |
Drug 1089 | CC(=O)c1ccccc1O | 0 |
Drug 1091 | CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC | 0 |
Drug 1096 | CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] | 1 |
Drug 1104 | O=c1ssc(Cl)c1Cl | 0 |
Drug 1114 | COC(=O)c1ccccc1O | 0 |
Drug 1121 | CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1 | 1 |
Drug 1125 | CCC(C)OC(=O)N1CCCCC1CCO | 0 |
Drug 1131 | O=C(c1ccccc1)c1ccccc1 | 0 |
Drug 1132 | c1ccc2c(c1)CCCC2 | 0 |
Drug 1141 | Cc1cc(-c2ccc(N)c(C)c2)ccc1N | 0 |
Drug 1144 | N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F | 1 |
Drug 1147 | Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1 | 1 |
Drug 1148 | c1ccc2cc3ccccc3cc2c1 | 0 |
Drug 1149 | COc1ccc(C=O)cc1OC | 0 |
Drug 1155 | Oc1ccc(Cl)cc1Cc1ccccc1 | 1 |
Drug 1156 | CC(Oc1ccc(Cl)cc1Cl)C(=O)O | 0 |
Drug 1162 | O=C(CC(=O)c1ccccc1)c1ccccc1 | 0 |
Drug 1163 | CCOC(=O)c1ccc(O)cc1 | 0 |
Drug 1165 | CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | 0 |
Drug 1166 | O=C(OCc1ccccc1)c1ccccc1 | 1 |
Drug 1173 | COC(=O)c1ccc(C(=O)OC)cc1 | 0 |
Drug 1176 | CN(C)Cc1ccccc1O | 0 |
Drug 1185 | Clc1ccc(Cl)c(Cl)c1 | 0 |
Drug 1189 | O=C1CCCC1 | 0 |
Drug 1193 | CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1 | 1 |
Drug 1197 | COc1ccc(O)c(C(C)(C)C)c1 | 1 |
Drug 1204 | CC1C=[C-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+] | 0 |
Drug 1206 | Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
Drug 1214 | CCOc1cc(C=O)ccc1O | 0 |
Drug 1230 | CN(C)c1ccccc1 | 0 |
Drug 1236 | CCCOC(=O)c1cc(O)c(O)c(O)c1 | 1 |
Drug 1245 | O=C(O)c1cccc(C(=O)O)c1 | 0 |
Drug 1251 | CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1 | 1 |
Drug 1259 | COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1 | 0 |
Drug 1270 | CCNc1nc(Cl)nc(NCC)n1 | 0 |
Drug 1273 | CCCCCC(C=O)=Cc1ccccc1 | 1 |
Drug 1274 | CC(C)OC(=O)Nc1ccccc1 | 0 |
Drug 1275 | CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F | 1 |
Drug 1280 | CCOC(OCC)OCC | 0 |
Drug 1285 | CC(=O)C=Cc1ccccc1 | 0 |
Drug 1314 | OCCOc1ccccc1 | 0 |
Drug 1315 | NCCCN1CCOCC1 | 0 |
Drug 1322 | CCc1ccc(O)cc1 | 0 |
Drug 1324 | COc1ccc(C=O)cc1 | 0 |
Drug 1325 | COCCOC[C@H](CC1(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2 | 0 |
Drug 1327 | CC(C)CC(C)CC(O)CC(C)C | 0 |
Drug 1330 | CCOC(=O)CCC(=O)OCC | 0 |
Drug 1334 | CC1=NNC(=O)N(/N=C/c2cccnc2)C1 | 0 |
Drug 1336 | Oc1ccc(O)cc1 | 1 |
Drug 1337 | O=c1ccc(=O)[nH][nH]1 | 0 |
Drug 1355 | CCCCCC(=O)OCC | 0 |
Drug 1359 | NC(=O)N=NC(N)=O | 0 |
Drug 1363 | CC(=O)OCCC(C)C | 0 |
Drug 1368 | O=C(O)CCCCCCCC(=O)O | 0 |
Drug 1371 | O=C(O)CCCCC(=O)O | 0 |
Drug 1375 | NCCCCCCN | 0 |
Drug 1378 | CCCCCCCC=O | 0 |
Drug 1380 | CCCCCCCCCC | 0 |
Drug 1381 | CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1 | 1 |
Drug 1382 | CCCCCCCCC=O | 0 |
Drug 1392 | Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1 | 1 |
Drug 1399 | CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2 | 0 |
Drug 1406 | C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO | 0 |
Drug 1408 | CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 | 1 |
Drug 1409 | CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C | 0 |
Drug 1427 | CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1 | 0 |
Drug 1429 | CC1(C)C(=O)N(Br)C(=O)N1Cl | 0 |
Drug 1431 | O=[N+]([O-])C(CO)(CO)CO | 0 |
Drug 1432 | CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | 0 |
Drug 1445 | O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr | 0 |
Drug 1446 | CCCCOP(=O)(OCCCC)OCCCC | 0 |
Drug 1449 | CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1 | 0 |
Drug 1451 | CC(C)CC(C)(O)C#CC(C)(O)CC(C)C | 0 |
Drug 1452 | CCCCC(CC)COS(=O)(=O)[O-].[Na+] | 0 |
Drug 1453 | C=C(C)C#N | 0 |
Drug 1463 | CC(=O)N(C)C | 0 |
Drug 1465 | COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12 | 1 |
Drug 1472 | CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-].[Na+] | 0 |
Drug 1477 | CC(=O)/C(C)=C/C1C(C)=CCCC1(C)C | 0 |
Drug 1502 | Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O | 1 |
Drug 1503 | c1cc2ccc3cccc4ccc(c1)c2c34 | 0 |
Drug 1505 | CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[Na+] | 0 |
Drug 1516 | C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O | 0 |
Drug 1532 | O=S(=O)([O-])c1cccc2ccccc12.[Na+] | 0 |
Drug 1541 | [As]#[In] | 0 |
Drug 1567 | C=CCOC(=O)c1ccccc1C(=O)OCC=C | 0 |
Drug 1568 | CCCCCOC(=O)c1ccccc1C(=O)OCCCCC | 1 |
Drug 1570 | N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2 | 0 |
Drug 1577 | O=C(c1ccccc1)c1ccc(O)cc1O | 0 |
Drug 1582 | CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C | 0 |
Drug 1586 | CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O | 1 |
Drug 1589 | CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 | 0 |
Drug 1596 | Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1.[Na+] | 0 |
Drug 1607 | CC(C)CCCC(C)(C)O | 0 |
Drug 1611 | c1ccc2c(c1)oc1ccccc12 | 0 |
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