Drug_ID string | Drug string | Y int64 |
|---|---|---|
Acetanilide | CC(=O)Nc1ccccc1 | 1 |
Acetazolamide.mol | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 1 |
Aminopyrine | Cc1c(N(C)C)c(=N)n(-c2ccccc2)n1C | 1 |
Amosulalol.mol | COc1ccccc1OCCNC[C@@H](O)c1ccc(C)cc1S(N)(=O)=O | 1 |
Bendroflumethiazide.mol | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](Cc1ccccc1)NS2(=O)=O | 1 |
Biperiden.mol | O[C@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2 | 1 |
Bornaprine | CCN(CC)CCCOC(=O)[C@@]1(c2ccccc2)C[C@@H]2CC[C@@H]1C2 | 1 |
Budesonide.mol | CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 1 |
Camazepam | CN(C)C(=O)O[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O | 1 |
Carbamazepine.mol | NC(=O)N1c2ccccc2C=Cc2ccccc21 | 1 |
Carmustine | O=NN(CCCl)C(=O)NCCCl | 1 |
Chloral_hydrate | OC(O)C(Cl)(Cl)Cl | 1 |
Chloroquine.mol | CCN(CC)CCCCN(C)c1ccnc2cc(Cl)ccc12 | 1 |
Chlorphenesin | OC[C@H](O)COc1ccc(Cl)cc1 | 1 |
Cicaprost.mol | CCC#CC[C@H](C)[C@@H](O)C#C[C@H]1[C@@H](O)C[C@H]2C/C(=C/COCC(=O)O)C[C@H]12 | 1 |
Citalopram.mol | CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | 1 |
Corticosterone | C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2(C)[C@@H](C(=O)CO)CC[C@H]12 | 1 |
Coumarin.mol | O=c1ccc2ccccc2o1 | 1 |
Cyclopenthiazide.mol | NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](CN1CCCC1)NS2(=O)=O | 1 |
Diacetylmorphine.mol | CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](OC(C)=O)C=C[C@H]4[C@H](C2)N(C)CCC[C@@]341 | 1 |
Dicyclomine | CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 | 1 |
Ergotamine.mol | CN1C[C@@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21 | 1 |
Ethinyl_Estradiol.mol | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C | 1 |
Ethyl_alcohol | CCO | 1 |
Ethynodiol_diacetate | C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@@H]3CC[C@@]21C | 1 |
Fenclofenac | O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl | 1 |
Flucytosine.mol | Nc1nc(=O)[nH]cc1F | 1 |
Fusidic_acid.mol | CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@@H]3[C@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@]32C)/C1=C(/CCC=C(C)C)C(=O)O | 1 |
Gemfibrozil.mol | Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | 1 |
Genaconazole.mol | C[C@@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O | 1 |
Glimepiride.mol | CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O | 1 |
Glipizide.mol | Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 | 1 |
Glycine | NCC(=O)O | 1 |
Granisetron.mol | CN1[C@H]2CCC[C@@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2 | 1 |
Haloperidol.mol | O=C(CCCN1CCC(O)(c2cccc(Cl)c2)CC1)c1ccc(F)cc1 | 1 |
Hydralazine.mol | NNc1nncc2ccccc12 | 1 |
Indobufen.mol | CC[C@@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 | 1 |
Indomethacin.mol | COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccccc1 | 1 |
Irbesartan.mol | CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | 1 |
Isosorbide-2-mononitrate.mol | O=[N+]([O-])O[C@H]1CO[C@@H]2[C@H](O)CO[C@@H]12 | 1 |
Isoxicam | Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)[C@@H]2C)no1 | 1 |
Ketanserin.mol | O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | 1 |
Levobunolol | CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O | 1 |
Levonorgestrel.mol | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC | 1 |
Lisuride.mol | CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 | 1 |
Lormetazepam.mol | CN1C(=O)[C@@H](O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21 | 1 |
Lornoxicam | CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O | 1 |
Lynestrenol.mol | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@@]21C | 1 |
Meclofenamic_acid | Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl | 1 |
Megestrol_acetate | CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C | 1 |
Meperidine.mol | CCOC(=O)C1(c2ccccc2)CCN(C)CC1 | 1 |
Meptazinol.mol | CC[C@]1(c2cccc(O)c2)CCCCN(C)C1 | 1 |
Methsuximide | CN1C(=O)C[C@@](C)(c2ccccc2)C1=O | 1 |
Methylergonovine.mol | CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 | 1 |
Methysergide.mol | CC[C@H](CO)NC(=O)[C@H]1C=C2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1 | 1 |
Nalbuphine.mol | Oc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@@]314 | 1 |
Nicotine.mol | CN1CCC[C@@H]1c1cccnc1 | 1 |
Ofloxacin.mol | C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | 1 |
Oxyphenbutazone | CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O | 1 |
Piroxicam.mol | CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O | 1 |
Polythiazide | CN1[C@H](CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O | 1 |
Probenecid.mol | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 | 1 |
Procarbazine | CNNCc1ccc(C(=O)NC(C)C)cc1 | 1 |
Propofol | CC(C)c1cccc(C(C)C)c1O | 1 |
Proxyphylline.mol | C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | 1 |
Pseudoephedrine.mol | CN[C@@H](C)[C@@H](O)c1ccccc1 | 1 |
Pyrazinamide | NC(=O)c1cnccn1 | 1 |
Remoxipride | CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(Br)c1OC | 1 |
Repaglinide.mol | CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | 1 |
Selegiline.mol | C#CCN(C)[C@@H](C)Cc1ccccc1 | 1 |
Sudoxicam | CN1C(C(=O)Nc2nccs2)=C(O)c2ccccc2S1(=O)=O | 1 |
Sulfinpyrazone.mol | O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 | 1 |
Tamoxifen.mol | CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | 1 |
Tenoxicam.mol | CN1C(C(=O)Nc2ccccn2)=Cc2sccc2S1(=O)=O | 1 |
Terfenadine.mol | CC(C)(C)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 1 |
Tilidine | CCCC(=O)[C@]1(c2ccccc2)CCC=C[C@@H]1N(C)C | 1 |
Tinidazole.mol | CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C | 1 |
Tocainide.mol | Cc1cccc(C)c1NC(=O)[C@@H](C)N | 1 |
Toremifene.mol | CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1 | 1 |
Triamcinolone | C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@H]3C[C@@H](O)[C@@](O)(C(=O)CO)[C@]3(C)C[C@@H](O)[C@@]12F | 1 |
Trifluoperazine | CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 1 |
Zileuton | C[C@H](c1cc2ccccc2s1)N(O)C(N)=O | 1 |
Zomepirac | Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 | 1 |
Zonisamide.mol | NS(=O)(=O)Cc1noc2ccccc12 | 1 |
Zotepine.mol | CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21 | 1 |
Caffeine.mol | Cn1c(=O)c2c(ncn2C)n(C)c1=O | 1 |
Chlordiazepoxide.mol | CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1 | 1 |
Ciprofibrate.mol | CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)O | 1 |
Diazepam.mol | CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 | 1 |
Fluorescein.mol | O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21 | 1 |
Lomefloxacin.mol | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 | 1 |
Pheniramine.mol | CN(C)CC[C@H](c1ccccc1)c1ccccn1 | 1 |
Tianeptine.mol | CN1c2ccccc2N(CCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O | 1 |
Viloxazine.mol | CCOc1ccccc1OC[C@H]1COCCN1 | 1 |
Antipyrine.mol | Cc1cc(=O)n(-c2ccccc2)n1C | 1 |
Chlorpromazine.mol | CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | 1 |
Cyproterone_acetate | CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C | 1 |
Glibornuride | Cc1ccc(S(=O)(=O)NC(=O)N[C@@H]2[C@H]3CC[C@](C)([C@H]2O)C3(C)C)cc1 | 1 |
Ibuprofen.mol | CC(C)Cc1ccc([C@H](C)C(=O)O)cc1 | 1 |
Imatinib.mol | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | 1 |
End of preview. Expand in Data Studio
README.md exists but content is empty.
- Downloads last month
- 2