Drug_ID stringlengths 4 8 | Drug stringlengths 2 342 | Y float64 0 1 |
|---|---|---|
TOX9575 | C=COCC1CCC(CO)CC1 | 0 |
TOX25888 | CC(=O)NC1CCSC1=O | 0 |
TOX25889 | CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1 | 0 |
TOX9572 | CC1COc2ccccc2N1C(=O)C(Cl)Cl | 0 |
TOX1761 | CC(N)CN | 0 |
TOX1762 | CCC(C)O | 0 |
TOX1764 | CC(O)CN | 0 |
TOX25885 | O=c1oc2cc(O)ccc2s1 | 0 |
TOX617 | C=CCc1ccc(O)c(OC)c1 | 0 |
TOX20540 | COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-] | 0 |
TOX20547 | CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O | 0 |
TOX28900 | Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2 | 0 |
TOX28901 | C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | 0 |
TOX28903 | CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 | 0 |
TOX24939 | COc1c(Br)cc(Br)c(C)c1Br | 0 |
TOX28905 | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | 1 |
TOX25082 | C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12 | 0 |
TOX25081 | O=C(O)c1ccccc1O.Oc1cccc2cccnc12 | 0 |
TOX25086 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O | 1 |
TOX25084 | O=C(O)[C@@H](S)[C@H](S)C(=O)O | 0 |
TOX25089 | NS(=O)(=O)c1ccc(C(=O)O)cc1 | 0 |
TOX3542 | COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 | 0 |
TOX3540 | CN(C)C(=O)Oc1ccc[n+](C)c1 | 1 |
TOX3548 | CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 | 0 |
TOX29277 | Brc1cc2ccccc2c2ccccc12 | 0 |
TOX7032 | CC(C)(N)CO | 0 |
TOX7036 | CC(C)(CO)CO | 0 |
TOX7037 | O=S1(=O)CCCC1 | 0 |
TOX7034 | O=[N+]([O-])C(CO)(CO)CO | 0 |
TOX7039 | OCC(CO)(CO)COCC(CO)(CO)CO | 0 |
TOX24429 | O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1 | 0 |
TOX3727 | COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C | 0 |
TOX3725 | COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC | 0 |
TOX24423 | C[N+](C)=CCl | 0 |
TOX24421 | CC(=O)c1cccnc1 | 0 |
TOX24420 | O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21 | 0 |
TOX24427 | O=CN1CCOCC1 | 0 |
TOX24425 | COC(=O)CCC(=O)O | 0 |
TOX12315 | CCCCCCCCn1sc(Cl)c(Cl)c1=O | 0 |
TOX12316 | Cc1cc(O)cc(C)c1Cl | 0 |
TOX29361 | O=[Zr](Cl)Cl | 0 |
TOX29367 | c1ccc2cnncc2c1 | 0 |
TOX29366 | COC(=O)c1ccc(CBr)cc1 | 0 |
TOX23814 | CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21 | 0 |
TOX13402 | O=P(O)(OCc1ccccc1)OCc1ccccc1 | 0 |
TOX154 | Oc1ccc(Cl)cc1Cc1ccccc1 | 0 |
TOX153 | ClCc1ccccc1 | 0 |
TOX152 | OCc1ccccc1 | 0 |
TOX151 | CC(=O)OCc1ccccc1 | 0 |
TOX17248 | COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1 | 0 |
TOX419 | CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O | 0 |
TOX5866 | C[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1 | 0 |
TOX21550 | CC(C)=CCC[C@H](C)CCO | 0 |
TOX5861 | Nc1ccccc1C(=O)OCCc1ccccc1 | 1 |
TOX6802 | CC(C)CC(O)CC(C)C | 0 |
TOX26269 | c1ccc2c(c1)OCC(CN1CCCCC1)O2 | 0 |
TOX26268 | C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC | 0 |
TOX11492 | C=C(C)OC(C)=O | 0 |
TOX26262 | Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1 | 0 |
TOX26260 | O=C1CC[C@@H](C(=O)O)N1 | 0 |
TOX26267 | CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21 | 0 |
TOX26266 | CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2 | 0 |
TOX26265 | CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O | 0 |
TOX26264 | CCOc1cc(NC(C)=O)ccc1C(=O)OC | 0 |
TOX27242 | COc1ccc(N)cc1N | 0 |
TOX27241 | O=C1NC(=O)C(=O)C(=O)N1 | 0 |
TOX27246 | CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O | 0 |
TOX27244 | OCCCC1CCCCC1 | 0 |
TOX27248 | Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2 | 0 |
TOX20731 | CC(C)OC(=O)c1ccccc1C(=O)OC(C)C | 0 |
TOX20736 | CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2 | 0 |
TOX20735 | C1CCC2(CCCCO2)OC1 | 0 |
TOX20739 | C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O | 0 |
TOX20738 | CN(C)CCCN1c2ccccc2CCc2ccccc21 | 0 |
TOX22390 | [O-][n+]1ccccc1[S-] | 0 |
TOX22394 | O=S(=O)([O-])c1cccc2ccccc12 | 0 |
TOX22399 | CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1 | 0 |
TOX894 | CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1 | 0 |
TOX6059 | N#CCCC#N | 0 |
TOX28584 | Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1 | 0 |
TOX25103 | C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 | 1 |
TOX1575 | CC(Cl)(Cl)C(=O)O | 0 |
TOX6053 | CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O.CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O | 0 |
TOX1577 | O=C(CCl)CCl | 0 |
TOX28597 | Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1 | 0 |
TOX28596 | CCC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1 | 0 |
TOX28593 | C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O | 1 |
TOX24633 | CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | 0 |
TOX24631 | CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | 0 |
TOX24638 | CCO[Si](C)(CCCOCC1CO1)OCC | 0 |
TOX1520 | CCCCOCCOCCOCCO | 0 |
TOX28739 | COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC | 0 |
TOX28731 | CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O | 0 |
TOX28730 | CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 | 0 |
TOX28735 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1 | 0 |
TOX28734 | CC(NN)c1ccccc1 | 0 |
TOX27817 | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1 | 0 |
TOX27815 | CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O | 0 |
TOX5640 | Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 0 |
TOX27811 | CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.O=S(=O)(O)CCS(=O)(=O)O | 0 |
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