Unnamed: 0 int64 0 654 | Drug_ID stringlengths 4 119 ⌀ | Drug stringlengths 9 188 | Y float64 0 1 |
|---|---|---|---|
0 | DEMETHYLASTEMIZOLE | Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 1 |
1 | GBR-12909 | Fc1ccc(C(OCC[NH+]2CC[NH+](CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | 1 |
2 | LY-97241 | CCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1 | 1 |
3 | CLOFILIUM PHOSPHATE | CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.O=P([O-])([O-])[O-] | 1 |
4 | FLUSPIRILENE | O=C1NCN(c2ccccc2)C12CC[NH+](CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 | 1 |
5 | BENPERIDOL | O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 | 1 |
6 | null | Fc1ccc(-n2cc(C3CCN(CCN4CCNC4=S)CC3)c3ccccc32)cc1 | 1 |
7 | BMCL20031829_03 | O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1 | 1 |
8 | VANOXERINE HYDROCHLORIDE | Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | 1 |
9 | L-691121 | CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2 | 1 |
10 | TERFENADINE | CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 1 |
11 | BMCL20031829_02 | O=C1NCCN1CCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | 1 |
12 | DOFETILIDE | C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 | 1 |
13 | BMCL20031829_15 | CN(C)Cc1cc2cc(Cl)ccc2n1-c1ccc(F)cc1 | 1 |
14 | DIGITOXIN | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 1 |
15 | ASTEMIZOLE | COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 1 |
16 | CLEMASTINE | C[NH+]1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 | 1 |
17 | CLOFILIUM | CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 | 1 |
18 | E-4031 | Cc1cccc(CC[NH+]2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1 | 1 |
19 | SERTINDOLE | O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | 1 |
20 | TOLTERODINE TARTRATE | Cc1ccc(O)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 | 1 |
21 | L-702958 | CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 | 1 |
22 | OUABAIN | C[C@@H]1O[C@@H](O[C@@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@@H](O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 1 |
23 | LIDOFLAZINE | Cc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 1 |
24 | TOLTERODINE | Cc1ccc(O)c([C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)c1 | 1 |
25 | PIMOZIDE | O=C1N=c2ccccc2=[N+]1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 1 |
26 | WOMBAT07 | c1ccc(-c2[nH]c3ccccc3c2C2C[C@@H]3CC[C@H](C2)N3c2ccccc2)cc1 | 1 |
27 | CISAPRIDE HYDRATE | COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC | 1 |
28 | HALOPERIDOL | O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | 1 |
29 | BRL-37872 | COc1ccc(CC[NH+](C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC | 1 |
30 | CISAPRIDE | COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[NH+](CCCOc2ccc(F)cc2)C[C@@H]1OC | 1 |
31 | ELIPRODIL | O[C@@H](CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1 | 1 |
32 | MK-499 | CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CC[NH+]([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 | 1 |
33 | BMCL20031829_13 | O=C1NCCN1CCN1CCC([C@@H]2CN(c3ccc(F)cc3)c3ccccc32)CC1 | 1 |
34 | WOMBAT59 | N#Cc1ccc(Cn2cncc2C[NH+](CCCc2ccccc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 | 1 |
35 | IBUTILIDE | CCCCCCC[NH+](CC)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 | 1 |
36 | NORASTEMIZOLE | Fc1ccc(Cn2c(NC3CC[NH2+]CC3)nc3ccccc32)cc1 | 1 |
37 | BEKM-1 | Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](C[C@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1 | 1 |
38 | DESMETHYLASTEMIZOLE | Oc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | 1 |
39 | HALOFANTRINE | CCCC[NH+](CCCC)CC[C@@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 | 1 |
40 | DROPERIDOL | O=C(CCC[NH+]1CC=C([N+]2=c3ccccc3=NC2=O)CC1)c1ccc(F)cc1 | 1 |
41 | VINPOCETINE | CCOC(=O)C1=C[C@]2(CC)CCC[NH+]3CCc4c(n1c1ccccc41)[C@H]32 | 1 |
42 | BMCL20031829_08 | COC(=O)c1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 | 1 |
43 | ER-118585 | COc1ccc(CNc2nnc(N3CCC4(CC3)CC(O)C4)c3ccc(C#N)cc23)cc1Cl | 1 |
44 | BMCL-16-2006-4263-1 | CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@@H](c3ccc(C#N)cc3)[C@@H]3C[C@H]32)CC1 | 1 |
45 | DIGOXIN | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 1 |
46 | AMIODARONE HYDROCHLORIDE | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 | 1 |
47 | DESBUTYLHALOFANTRINE | CCCCNCC[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 | 1 |
48 | N-DESBUTYLHALOFANTRINE | CCCCNCCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 | 1 |
49 | DARIFENACIN | NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 | 1 |
50 | WOMBAT06 | c1ccc(-c2[nH]c3ccccc3c2C2CCN(c3ccccc3)CC2)cc1 | 1 |
51 | BMCL20031829_01 | O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cl)cc23)CC1 | 1 |
52 | H345_32 | CC(C)(C)OC(=O)N1CC[C@@H]2C[NH+](C[C@@H](O)COc3ccc(C#N)cc3)C[C@@H](C1)O2 | 1 |
53 | THIORIDAZINE | CSc1ccc2c(c1)N(CC[C@H]1CCCC[NH+]1C)c1ccccc1S2 | 1 |
54 | GLYCERYL-NONIVAMIDE | CCCCCCCCC(=O)NCc1ccc(C[C@@H](O)CO)c(OC)c1 | 1 |
55 | IFENPRODIL | C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 | 1 |
56 | TAMOXIFENE | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 1 |
57 | KETANSERIN | O=C(c1ccc(F)cc1)C1CC[NH+](CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | 1 |
58 | WOMBAT33 | Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(-c3cccc4ccccc34)[nH]c2c1 | 1 |
59 | WOMBAT60 | CC(C)(C)OC(=O)NCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2cccc(Cl)c2)C1=O | 1 |
60 | NILOTINIB | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | 1 |
61 | PERGOLIDE | CCC[NH+]1C[C@H](CSC)C[C@H]2c3cccc4c3[C@H](C=N4)C[C@H]21 | 1 |
62 | ZIPRASIDONE | O=C1Cc2cc(CC[NH+]3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 | 1 |
63 | BMCL20031829_07 | COC(=O)Cc1ccc(-n2cc(C3CCN(CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 | 1 |
64 | VERAPAMIL | COc1ccc(CC[NH+](C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | 1 |
65 | BMCL20031829_06 | O=C1NCCN1CCN1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1 | 1 |
66 | 9-HYDROXYRISPERIDONE | CC1=NC2=[N+](CCC[C@H]2O)C(=O)[C@@H]1CC[NH+]1CCC(c2noc3cc(F)ccc23)CC1 | 1 |
67 | WOMBAT26 | N#Cc1ccc(Cn2cncc2CC[NH2+][C@H]2CCN(c3ccccc3)C2=O)cc1 | 1 |
68 | DOMPERIDONE | O=C1N=c2ccccc2=[N+]1CCC[NH+]1CCC([N+]2=c3ccc(Cl)cc3=NC2=O)CC1 | 1 |
69 | RISPERIDONE | CC1=NC2=[N+](CCCC2)C(=O)[C@@H]1CC[NH+]1CCC(c2noc3cc(F)ccc23)CC1 | 1 |
70 | CLOMIPHENE | CC[NH+](CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 | 1 |
71 | OLANZAPINE | Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[NH+](C)CC1 | 1 |
72 | D-703 | CCOc1ccccc1C(=O)NCCCN1CCOCC1 | 1 |
73 | NPS-2143 | CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N | 1 |
74 | WOMBAT28 | CCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O | 1 |
75 | WOMBAT57 | N#Cc1ccc(Cn2cncc2C[NH+](CC[NH+]2CCOCC2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 | 1 |
76 | FANANSERIN | O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 | 1 |
77 | BMCL20031829_14 | Fc1ccc(-n2cc(C3CCNCC3)c3cc(Cl)ccc32)cc1 | 1 |
78 | WAY123398 | CN(CCN(C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1)c1nc2ccccc2n1C | 1 |
79 | AMSACRINE | COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 | 1 |
80 | APRINIDINE | CC[NH+](CC)CCCN(c1ccccc1)C1Cc2ccccc2C1 | 1 |
81 | TRIFLUOPERAZINE | C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 1 |
82 | BRL-32872 | COc1ccc(CCN(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC | 1 |
83 | MEPERIDINE | CCOC(=O)C1(c2ccccc2)CCN(C)CC1 | 1 |
84 | TERIKALANT | COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC | 1 |
85 | CLOZAPINE | C[NH+]1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | 1 |
86 | SOLIFENACIN | O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1 | 1 |
87 | SUNITINIB | CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C | 1 |
88 | 2-AMINO-N-PYRIMIDIN-4-YLACETAMIDE-2 | Cc1ccc(-c2nc(NC(=O)CN3CCCN(C)CC3)cc(-n3nccc3C)n2)o1 | 1 |
89 | WOMBAT03 | c1ccc(C[NH+]2CCC[C@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1 | 1 |
90 | NEBIVOLOL | O[C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1 | 1 |
91 | AWD_23-111 | CC[NH+](CC)CCCN(CC(=O)N(C1CCCCC1)C1CCCCC1)C(=O)c1ccc([N+](=O)[O-])cc1 | 1 |
92 | EBASTINE | CC(C)(C)c1ccc(C(=O)CCC[NH+]2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 | 1 |
93 | LOBELINE | CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1.CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 | 1 |
94 | MISOLASTINE | O=c1cc[nH+]c(NCC2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)[nH]1 | 1 |
95 | OXATOMIDE | O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 | 1 |
96 | CHLOROPHENIRAMINE | CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 | 1 |
97 | ALMOKALANT | CCCS(=O)CCC[NH+](CC)C[C@@H](O)COc1ccc(C#N)cc1 | 1 |
98 | 2-[({1-[1-(4-Fluorobenzyl)-1H-benzimidazol-2-yl]-4-piperidinyl}methyl)amino]-4(3H)-pyrimidinone | O=c1ccnc(NCC2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)[nH]1 | 1 |
99 | PROPAFENONE | CCC[NH2+]C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1 | 1 |
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