Drug_ID stringlengths 4 8 | Drug stringlengths 2 342 | Y float64 0 1 |
|---|---|---|
TOX3020 | CCN1C(=O)NC(c2ccccc2)C1=O | 0 |
TOX3027 | CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C | 0 |
TOX20800 | CC(O)(P(=O)(O)O)P(=O)(O)O | 0 |
TOX5110 | CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C | 0 |
TOX25232 | O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 0 |
TOX22514 | OC[C@H](O)[C@@H](O)[C@H](O)CO | 0 |
TOX25238 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I | 0 |
TOX6612 | CC(C)COC(=O)C(C)C | 0 |
TOX6615 | C=C(C)C(=O)OCCOC(=O)C(=C)C | 0 |
TOX15748 | Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2 | 0 |
TOX14833 | O=C([O-])Cc1cccc2ccccc12 | 0 |
TOX26524 | CCN(CC)C(=O)c1cccnc1 | 0 |
TOX26525 | COc1cc(O)cc(O)c1 | 0 |
TOX26523 | O=C(O)[C@H](O)c1ccccc1 | 0 |
TOX22631 | CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | 0 |
TOX22632 | CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2 | 0 |
TOX22633 | CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 0 |
TOX4463 | Nc1ccccc1S(=O)(=O)O | 0 |
TOX1885 | CC(O)CC(C)(C)O | 0 |
TOX1886 | CC(C)(C)CC(C)(C)N | 0 |
TOX1888 | CCCC(C)=O | 0 |
TOX4465 | Nc1nc2ccccc2[nH]1 | 0 |
TOX1106 | Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0 |
TOX22180 | CNC(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
TOX22181 | CC(=O)Nc1ccc(C)c(Cl)c1 | 0 |
TOX22187 | CCCCNC(=S)NCCCC | 0 |
TOX22189 | CC(C)N(c1ccccc1)C(C)C | 0 |
TOX7877 | CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1 | 0 |
TOX7875 | CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO | 0 |
TOX7870 | CCCCCCCCCCC=CC1CC(=O)OC1=O | 0 |
TOX4113 | CCOP(=S)(CC)Sc1ccccc1 | 0 |
TOX27698 | CC/C=C\CCCCO | 0 |
TOX10138 | CC(=O)CCC(C)=O | 0 |
TOX21464 | N#CCCNCCC#N | 0 |
TOX21728 | CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1 | 0 |
TOX21721 | O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1 | 0 |
TOX24002 | COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 | 0 |
TOX27071 | Cc1ccccc1CCO | 0 |
TOX27070 | Cc1nc(C)c(C)nc1C | 0 |
TOX27072 | CC1=CC(O)CC(C)(C)C1 | 0 |
TOX27078 | C=C(C)[C@@H]1CC=C(C)CC1 | 0 |
TOX19719 | O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2] | 0 |
TOX957 | Nc1ccc(N)c([N+](=O)[O-])c1 | 0 |
TOX24914 | O=C(O)c1cc(Cl)cc(Cl)c1O | 0 |
TOX24913 | CCCCCCCCCCCC(=O)NCCCN(C)C | 0 |
TOX24911 | CC(C)CCCCCOC(=O)CCS | 0 |
TOX24919 | CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS | 0 |
TOX24918 | C=CCOc1c(Br)cc(Br)cc1Br | 0 |
TOX9739 | F[B-](F)(F)F.[H+] | 0 |
TOX6050 | C(=C/c1ccccc1)\c1ccccc1 | 0 |
TOX5649 | Cc1ccc2c(ccc3ccccc32)c1 | 0 |
TOX2968 | Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O | 0 |
TOX2614 | CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | 0 |
TOX5642 | Cc1ccc(C(=O)O)cc1[N+](=O)[O-] | 0 |
TOX5641 | Cc1cc(C(=O)O)ccc1[N+](=O)[O-] | 0 |
TOX2612 | CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C | 0 |
TOX1709 | NC(=O)c1ccccc1 | 0 |
TOX25757 | CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1 | 0 |
TOX9559 | O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO | 0 |
TOX25753 | CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 | 0 |
TOX25750 | CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 0 |
TOX18317 | Oc1nc(Cl)c(Cl)cc1Cl | 0 |
TOX4781 | O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl | 1 |
TOX4783 | C=CC(=O)OCCCl | 0 |
TOX12375 | C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-] | 0 |
TOX25533 | CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 | 0 |
TOX25536 | CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C | 0 |
TOX25537 | CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O | 0 |
TOX25534 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 1 |
TOX12379 | CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C | 0 |
TOX14792 | CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1 | 0 |
TOX3568 | CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12 | 0 |
TOX28635 | CCCCC(=O)[O-] | 0 |
TOX7019 | CCCCCCCCCCCCCC(=O)OC | 0 |
TOX7014 | CCCCCCC(C)O | 0 |
TOX22494 | CCC[Si](OC)(OC)OC | 0 |
TOX27088 | CC1=C(CC=O)C(C)(C)CCC1 | 0 |
TOX3702 | NCCNCCNCCN | 0 |
TOX3706 | C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O | 1 |
TOX4280 | CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 | 0 |
TOX4930 | Cc1ccc(N)c(N)c1 | 0 |
TOX4931 | CCCCCNCCCCC | 0 |
TOX4284 | COCC(C)O | 0 |
TOX4937 | c1ccc2c(c1)Oc1ccccc1S2 | 0 |
TOX4286 | CC1CN1 | 0 |
TOX4287 | CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1 | 0 |
TOX25447 | Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 | 0 |
TOX25916 | COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 | 0 |
TOX173 | ClCOCCl | 0 |
TOX25007 | O=[N+]([O-])c1ccc([As](=O)(O)O)cc1 | 0 |
TOX5886 | CCOC(=O)C1OC1c1ccccc1 | 0 |
TOX5889 | ONc1ccccc1 | 0 |
TOX5888 | O=CC(=O)c1ccccc1 | 0 |
TOX21803 | [Cu]I | 0 |
TOX21530 | CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-] | 0 |
TOX25005 | ClCc1ccc(Cl)cc1Cl | 0 |
TOX6867 | O=C(O)CCCCCCCCC(=O)O | 0 |
TOX6864 | CCCCCCCC(=O)OC | 0 |
TOX6863 | CC(O)COCC(C)O | 0 |
TOX26644 | O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12 | 0 |
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