Drug_ID stringlengths 4 8 | Drug stringlengths 2 342 | Y float64 0 1 |
|---|---|---|
TOX4810 | Clc1ccccn1 | 0 |
TOX6240 | CCC(=O)/C=C/C1C(C)=CCCC1(C)C | 0 |
TOX6241 | CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1 | 0 |
TOX2008 | CCCCCCCCCO | 0 |
TOX5058 | CCN(CC)c1ccc(N)cc1 | 0 |
TOX2006 | CCCCCCOC(C)=O | 0 |
TOX5055 | CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC | 0 |
TOX2001 | CCOC(C)=O | 0 |
TOX5051 | CCOP(=O)(CC)OCC | 0 |
TOX31 | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O | 0 |
TOX32 | NC(=O)CCCCC(N)=O | 0 |
TOX38 | C=CCOc1ccc(CC(=O)O)cc1Cl | 1 |
TOX703 | NN | 0 |
TOX704 | NNc1nc(-c2ccc(N)cc2)cs1 | 0 |
TOX18926 | O=C(OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
TOX2563 | CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 | 0 |
TOX12437 | O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12 | 0 |
TOX22559 | COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F | 0 |
TOX6655 | CCOc1ccc([N+](=O)[O-])cc1 | 0 |
TOX25300 | CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 | 0 |
TOX25271 | CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 | 0 |
TOX12129 | CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1 | 0 |
TOX6652 | CC(C)c1ccc(C(C)C)cc1 | 0 |
TOX830 | COc1c2occc2cc2ccc(=O)oc12 | 0 |
TOX835 | COC(=O)NN | 0 |
TOX838 | Cc1cccc(/N=N/c2ccc(N(C)C)cc2)c1 | 1 |
TOX26076 | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O | 0 |
TOX26071 | CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C | 0 |
TOX29098 | CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O | 0 |
TOX26078 | CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C | 1 |
TOX4878 | N#CC1(O)CCCCC1 | 0 |
TOX3068 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 0 |
TOX7529 | CC(C)(C)C(=O)Cl | 0 |
TOX7527 | BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br | 0 |
TOX7520 | COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1 | 0 |
TOX7522 | CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1 | 0 |
TOX25759 | CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O | 1 |
TOX14872 | Nc1cnn(-c2ccccc2)c(=O)c1Cl | 0 |
TOX14871 | CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl | 0 |
TOX27659 | CCCCCC=CCC(=O)OC | 0 |
TOX26257 | S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1 | 0 |
TOX27655 | CCCCCCCC#N | 0 |
TOX27654 | CCCCCCCCCCCCCC(=O)OCC | 0 |
TOX27657 | CCCCCCC(O)CCOC(C)=O | 0 |
TOX27656 | C=CCCCCCCCCO | 0 |
TOX27387 | CC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1.O=C(O)CCC(=O)O | 0 |
TOX27385 | COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1 | 0 |
TOX27383 | O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1 | 0 |
TOX27381 | CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br | 0 |
TOX26388 | Nc1nc(N)c(-c2ccccc2)s1 | 0 |
TOX13307 | CCCCCCCCCCCCCCCC[n+]1ccccc1 | 0 |
TOX26384 | COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 | 0 |
TOX26386 | COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | 0 |
TOX26383 | CNC(=O)NC(O)C(Cl)(Cl)Cl | 0 |
TOX27035 | CCCCCCC/C=C/C=O | 0 |
TOX27034 | CC/C=C\CC/C=C/C(OCC)OCC | 0 |
TOX27036 | CN(C)C1CSSSC1 | 0 |
TOX27031 | c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1 | 0 |
TOX27030 | C[C@@H](O)C(=O)O | 0 |
TOX27033 | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C... | 0 |
TOX4674 | CCCCOCCOCCSC#N | 0 |
TOX27285 | O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCCO2 | 0 |
TOX1902 | BrCCCBr | 0 |
TOX1299 | COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 | 0 |
TOX1290 | Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 | 0 |
TOX1291 | O=S(=O)([O-])[O-].[Na+].[Na+] | 0 |
TOX1292 | Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | 0 |
TOX6018 | COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O | 0 |
TOX1294 | O=S1(=O)CC=CC1 | 0 |
TOX2922 | NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | 0 |
TOX3296 | CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1 | 0 |
TOX5607 | C=CCc1ccc(OC)c(OC)c1 | 0 |
TOX5604 | CCOC(C)(C)C | 0 |
TOX26921 | CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccc(O)cc1 | 0 |
TOX26922 | C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC | 1 |
TOX26923 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O3)C(C)(C)CCC1 | 0 |
TOX26924 | COC(=O)CCC[N+](C)(C)C | 0 |
TOX26925 | C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1 | 0 |
TOX26926 | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O | 0 |
TOX22234 | CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 |
TOX25861 | COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1 | 0 |
TOX25862 | CCN(CC)CCNC(=O)COc1ccc(OC)cc1 | 0 |
TOX25711 | COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1 | 0 |
TOX25864 | Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 | 0 |
TOX25865 | CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1 | 0 |
TOX25868 | Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1 | 0 |
TOX16690 | CC(C)COC(=O)CCCCC(=O)OCC(C)C | 0 |
TOX7543 | CCN(O)CC | 0 |
TOX28926 | O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1 | 0 |
TOX28927 | COc1cc(CC(C)N)c(OC)cc1Br | 0 |
TOX28924 | Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 | 0 |
TOX28925 | CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1 | 0 |
TOX28923 | CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13 | 1 |
TOX28921 | CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21 | 0 |
TOX13754 | C=CC(=O)NC(C)C | 0 |
TOX21629 | O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1 | 0 |
TOX25535 | CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl | 1 |
TOX3526 | CNC(C)CC1CCCCC1 | 0 |
TOX3529 | Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C | 0 |
TOX27003 | [O-][Cl+3]([O-])([O-])[O-] | 0 |
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