Drug_ID string | Drug string | Y int64 |
|---|---|---|
Drug 0 | *C(=O)[C@H](CCCCNC(=O)OCCOC)NC(=O)OCCOC | 0 |
Drug 1 | Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl | 0 |
Drug 2 | O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-] | 0 |
Drug 3 | [H]/[NH+]=C(\N)C1=CC(=O)/C(=C\C=c2ccc(=C(N)[NH3+])cc2)C=C1 | 0 |
Drug 4 | [H]/[NH+]=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=[NH+]/[H])cc2)cc1 | 0 |
Drug 5 | O=[N+]([O-])[O-] | 0 |
Drug 8 | O=[99Tc](=O)(=O)[O-] | 0 |
Drug 9 | O=P([O-])([O-])F | 0 |
Drug 10 | O=S(=O)([O-])[O-] | 0 |
Drug 11 | O=S([O-])([O-])=S | 0 |
Drug 12 | [Se] | 1 |
Drug 13 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 0 |
Drug 14 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | 1 |
Drug 15 | CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O | 1 |
Drug 17 | C#CC[NH2+][C@@H]1CCc2ccccc21 | 0 |
Drug 18 | C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 0 |
Drug 19 | C#N | 0 |
Drug 20 | N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O | 0 |
Drug 22 | [NH3+][C@@H](CS)C(=O)[O-] | 0 |
Drug 23 | OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | 0 |
Drug 25 | OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O | 0 |
Drug 26 | OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0 |
Drug 27 | O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 0 |
Drug 28 | O=C[C@H](O)[C@@H](O)[C@H](O)CO | 0 |
Drug 29 | OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 |
Drug 34 | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 |
Drug 35 | O=C([O-])C(O)C(O)C(=O)[O-] | 0 |
Drug 36 | O=C([O-])C(S)C(S)C(=O)[O-] | 0 |
Drug 37 | O=P([O-])([O-])OCC(Cl)(Cl)Cl | 0 |
Drug 38 | [NH3+]C(CO)(CO)CO | 0 |
Drug 39 | OCC(O)CO | 0 |
Drug 40 | O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-] | 0 |
Drug 41 | OCC(S)CS | 0 |
Drug 42 | FC(F)(F)C(F)(F)C(F)(F)F | 0 |
Drug 43 | FC(F)(F)C(Cl)Br | 0 |
Drug 46 | FC(F)=C(F)F | 0 |
Drug 47 | [NH3+]CC(=O)[O-] | 0 |
Drug 48 | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | 0 |
Drug 51 | NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-] | 0 |
Drug 53 | [NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 0 |
Drug 54 | [NH3+]CCC[NH2+]CCSP(=O)([O-])[O-] | 0 |
Drug 55 | [NH3+]CCCC([NH3+])(C(=O)[O-])C(F)F | 0 |
Drug 56 | [NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 0 |
Drug 61 | [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 0 |
Drug 63 | O=C([O-])CCCCCCCC(=O)[O-] | 0 |
Drug 65 | O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(=O)[O-] | 0 |
Drug 67 | O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I | 0 |
Drug 69 | [NH3+]CCS | 0 |
Drug 70 | O=C([O-])[O-] | 0 |
Drug 72 | NC(N)=O | 0 |
Drug 73 | NC(=O)NO | 0 |
Drug 74 | FCOC(C(F)(F)F)C(F)(F)F | 0 |
Drug 75 | C/[NH+]=C1/CN([O-])C(c2ccccc2)=c2cc(Cl)ccc2=N1 | 0 |
Drug 76 | C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1 | 0 |
Drug 78 | C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O | 0 |
Drug 80 | O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12 | 0 |
Drug 81 | [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O | 0 |
Drug 83 | OCC[NH+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 0 |
Drug 84 | Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1 | 1 |
Drug 86 | NC(=O)N/C=C1\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H]([NH3+])CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)[NH+]=C(N)N2)NC1=O | 0 |
Drug 87 | N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]([NH3+])C12CC3CC(CC(O)(C3)C1)C2 | 0 |
Drug 88 | O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 | 0 |
Drug 89 | [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O | 0 |
Drug 90 | [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0 |
Drug 91 | [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O | 0 |
Drug 92 | O=S(=O)([O-])O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-] | 0 |
Drug 93 | O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12 | 0 |
Drug 94 | O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-] | 0 |
Drug 95 | [NH3+][C@@H]1CONC1=O | 0 |
Drug 96 | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | 0 |
Drug 97 | O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1 | 0 |
Drug 98 | Nc1nc(=S)c2[nH]cnc2[nH]1 | 0 |
Drug 99 | S=c1nc[nH]c2nc[nH]c12 | 0 |
Drug 104 | Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl | 0 |
Drug 105 | O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I | 0 |
Drug 106 | O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)[O-])c1I)Nc1c(I)cc(I)c(C(=O)[O-])c1I | 0 |
Drug 107 | Clc1cc(Cl)c(OCC#CI)cc1Cl | 0 |
Drug 109 | Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F | 0 |
Drug 110 | O=c1[nH]cc(F)c(=O)[nH]1 | 0 |
Drug 111 | O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1 | 0 |
Drug 113 | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F | 0 |
Drug 115 | O=c1[nH]cc(F)c(=O)[nH]1 | 1 |
Drug 117 | [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-] | 0 |
Drug 118 | [NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-] | 0 |
Drug 120 | O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 | 0 |
Drug 121 | NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | 0 |
Drug 122 | Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C=O.[Ca+2] | 1 |
Drug 123 | Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O | 1 |
Drug 126 | ClCC1CO1 | 0 |
Drug 127 | Oc1ncnc2[nH]ncc12 | 0 |
Drug 130 | NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O | 0 |
Drug 131 | NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O | 0 |
Drug 132 | NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | 0 |
Drug 133 | O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O | 0 |
Drug 134 | [NH3+]C12CC3CC(CC(C3)C1)C2 | 0 |
Drug 135 | C1=C/C(=C2\N=c3cnc4c(c3=N2)COCC4)NO1 | 0 |
Drug 137 | Nc1cc[nH+]cc1 | 0 |
Drug 138 | [NH3+]CCc1cc[nH]n1 | 0 |
Drug 139 | Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1 | 0 |
Drug 140 | NC(N)=[NH+]C(=O)Cc1c(Cl)cccc1Cl | 0 |
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