Drug_ID stringlengths 4 43 | Drug stringlengths 13 389 | Y float64 0.04 80.5 |
|---|---|---|
Cannabinol | CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2 | 16.98 |
Carocainide | CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC | 0.8 |
CGP31608 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(CN)S[C@H]12 | 0.23 |
Cimetropium | C[N+]1(CC2CC2)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | 1.12 |
3-O-demethylfortimicin A | C[C@@H](N)[C@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)[C@@H](O)[C@@H](O)[C@@H](N(C)C(=O)CN)[C@H]2O)O1 | 0.27 |
CPW 86-363 | Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3cc[nH]n3)[C@H]2SC1 | 0.22 |
Glyceryl 1-nitrate | O=[N+]([O-])OC[C@H](O)CO | 0.76 |
Edoxaban | CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1 | 1.53 |
Guanylcisteine | N=C(N)N[C@@H](CS)C(=O)O | 0.25 |
Glibornuride | Cc1ccc(S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@](C)([C@H]2O)C3(C)C)cc1 | 0.27 |
CG200745 | CN(C)CCCNC(=O)/C(=C/CCCCC(=O)NO)COc1cccc2ccccc12 | 0.45 |
Metaproterenol | CC(C)NCC(O)c1cc(O)cc(O)c1 | 6.03 |
Micronomicin | CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 | 0.15 |
Pipemidic acid | CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 | 0.88 |
Tedizolid | Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1 | 0.91 |
Pinacidil | C[C@@H](N/C(=N\c1ccncc1)NC#N)C(C)(C)C | 1.1 |
Iopentol | COC[C@@H](O)CN(C(C)=O)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I | 0.2 |
Temocillin | CO[C@@]1(NC(=O)[C@H](C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21 | 0.11 |
Viqualine | C=C[C@@H]1CNCC[C@@H]1CCCc1ccnc2ccc(OC)cc12 | 24.4 |
Vestipitant | Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 3.8 |
Iotrolan | CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)N[C@H](CO)[C@H](O)CO)c(I)c(C(=O)N[C@H](CO)[C@H](O)CO)c1I)c1c(I)c(C(=O)N[C@H](CO)[C@H](O)CO)c(I)c(C(=O)N[C@H](CO)[C@H](O)CO)c1I | 0.23 |
Epothilone folate | C/C(=C\c1csc(C)n1)[C@@H]1C[C@H]2[C@@H](CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1)N2CCOC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c1ccc(NCc2c[nH]c3nc(N)nc(=O)c-3n2)cc1)C(=O)O)C(=O)O | 0.09 |
(-)dOTC | Nc1ccn(C2COC(CO)S2)c(=O)n1 | 1.18 |
(+)dOTC | Nc1ccn(C2COC(CO)S2)c(=O)n1 | 0.84 |
1-Aminocyclopropanecarboxylic Acid | [NH3+]C1(C(=O)[O-])CC1 | 0.73 |
5-Hydroxymethyl tolterodine | CC(C)[NH+](CCC(c1ccccc1)c1cc(CO)ccc1O)C(C)C | 2.41 |
619C89 | C[NH+]1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1 | 15.31 |
Abacavir | Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1 | 0.84 |
Acamprosate | CC(=O)NCCCS(=O)(=O)[O-] | 0.3 |
Acarbose | CC1OC(OC2C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O | 0.32 |
Acecainide (N-acetylprocainamide) | CC[NH+](CC)CCNC(=O)c1ccc(NC(C)=O)cc1 | 1.9 |
Acenocoumarol | CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2oc1=O | 0.24 |
Acetaminophen | CC(=O)Nc1ccc(O)cc1 | 1 |
Acetazolamide | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 0.37 |
Acetylmethadol, L- | CCC(OC(C)=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1 | 8.3 |
Acivicin | [NH3+]C(C(=O)[O-])C1CC(Cl)=NO1 | 0.5 |
Aclidinium bromide | O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 | 4.3 |
Acyclovir | Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | 0.71 |
Adinazolam | CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 0.98 |
Albuterol (salbutamol) | CC(C)(C)[NH2+]CC(O)c1ccc(O)c(CO)c1 | 1.9 |
Alcuronium | C=CC[N+]12CCC34c5ccccc5N5/C=C6/C7CC8C9(CC[N+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/C(CC31)/C(=C/CO)C2)C54)C69 | 0.32 |
Alendronate | [NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])O | 0.33 |
Alfuzosin | COc1cc2[nH+]c(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC | 1.5 |
Almokalant | CCCS(=O)CCC[NH+](CC)CC(O)COc1ccc(C#N)cc1 | 1.8 |
Almorexant | CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1 | 9.75 |
Alosetron | Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O | 1.1 |
Alpiropride | C=CC[NH+]1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC | 2.3 |
Alprazolam | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 0.8 |
Alprostadil | CCCCCC(O)/C=C/C1C(O)CC(=O)C1CCCCCCC(=O)[O-] | 2.4 |
Amdinocillin | CC1(C)SC2C([NH+]=CN3CCCCCC3)C(=O)N2C1C(=O)[O-] | 0.37 |
Amikacin | NC1CC(NC(=O)C(O)CC[NH3+])C(OC2OC(CO)C(O)C([NH3+])C2O)C(O)C1OC1OC(C[NH3+])C(O)C(O)C1O | 0.16 |
Aminocamptothecin, 9- | CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1 | 2.2 |
Aminohexanoic acid, 6- | [NH3+]CCCCCC(=O)[O-] | 0.39 |
Aminosalicylic acid, 5- | Nc1ccc(O)c(C(=O)[O-])c1 | 0.33 |
Amiodarone | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 | 60 |
Amlodipine | CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)C1c1ccccc1Cl | 17 |
Amoxicillin | CC1(C)SC2C(NC(=O)C([NH3+])c3ccc(O)cc3)C(=O)N2C1C(=O)[O-] | 0.25 |
AMP579 | CCNC(=O)C1CC(n2ccc3c(NC(CC)Cc4sccc4Cl)ncnc32)C(O)C1O | 0.84 |
Amphetamine (-d) | CC([NH3+])Cc1ccccc1 | 6.1 |
Amphotericin B | CC1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\C(OC2OC(C)C(O)C([NH3+])C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)[O-] | 0.62 |
Ampicillin | CC1(C)SC2C(NC(=O)C([NH3+])c3ccccc3)C(=O)N2C1C(=O)[O-] | 0.22 |
Amrinone | Nc1cc(-c2ccncc2)c[nH]c1=O | 1.3 |
Amsacrine | COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc12 | 1.6 |
Anhydrovinblastine | CCC1=CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1 | 12 |
Anidulafungin | CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c5ccc(O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1 | 0.57 |
AP1903 | CCC(C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCNC(=O)COc2cccc(C(CCc3ccc(OC)c(OC)c3)OC(=O)C3CCCCN3C(=O)C(CC)c3cc(OC)c(OC)c(OC)c3)c2)c1)c1cc(OC)c(OC)c(OC)c1 | 0.62 |
Apalcillin | CC1(C)SC2C(NC(=O)C(NC(=O)c3cnc4cccnc4c3[O-])c3ccccc3)C(=O)N2C1C(=O)[O-] | 0.16 |
Apixaban | COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 | 0.3 |
Aplidine | CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)=O)C(C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)C(=O)C(C(C)C)OC(=O)CC1O | 13.3 |
Apomorphine | C[NH+]1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 | 1.6 |
Aripiprazole | O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 | 4.9 |
Artesunate | CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 | 15 |
Ascorbic acid | O=C1OC(C(O)CO)C([O-])=C1O | 0.35 |
Asenapine | C[NH+]1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1 | 23 |
Atenolol | CC(C)[NH2+]CC(O)COc1ccc(CC(N)=O)cc1 | 0.95 |
Atipamizole | CCC1(c2cnc[nH]2)Cc2ccccc2C1 | 2.7 |
Atomoxetine | C[NH2+]CCC(Oc1ccccc1C)c1ccccc1 | 0.85 |
Atracurium | COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC | 0.1 |
Atropine | C[NH+]1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 | 3.3 |
Avibactam | NC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)[O-] | 0.24 |
Avosentan | COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC | 0.27 |
Azacitidine | Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1 | 0.47 |
Azapropazone | CCC[c-]1c(=O)n2c(N(C)C)nc3ccc(C)cc3n2c1=O | 0.12 |
AZD4877 | Cc1ccc(C(=O)N(CCC[NH3+])C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1 | 6.74 |
Azelastine | C[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 | 15 |
Azithromycin | CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(O)CC(C)C[NH+](C)C(C)C(O)C1(C)O | 33 |
Azlocillin | CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)[O-] | 0.26 |
Baclofen | [NH3+]CC(CC(=O)[O-])c1ccc(Cl)cc1 | 0.65 |
Bambuterol | CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)C[NH2+]C(C)(C)C)c1 | 1.6 |
Bazedoxifene | Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[NH+]3CCCCCC3)cc2)c2ccc(O)cc12 | 15.4 |
BB 83698 | CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | 1.1 |
Beclomethasone dipropionate | CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C | 0.29 |
Bepridil | CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1 | 10.1 |
Berubicin | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC([NH3+])C(OCc2ccccc2)C(C)O1 | 48 |
Betamethasone | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | 1.3 |
Betamipron | O=C([O-])CCNC(=O)c1ccccc1 | 0.28 |
Bevantolol | COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC | 0.67 |
BI2536 | CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3OC)nc2N1C1CCCC1 | 31.2 |
Biapenem | CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)C(C)C12 | 0.2 |
Bidisomide | CC(=O)N(CCC(CC[NH+]1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C | 2.6 |
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