chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL7971 | CCOC(=O)c1cc(NC(=O)Cc2cccs2)ccc1OCC(O)CNC(C)(C)C |
CHEMBL7704 | Cc1cc(-c2c(F)cc3c(=O)c(-c4ccccc4)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL7705 | COC(=O)C(C)(C)CCCOc1cc(OC)c(OCCCC(C)(C)C(=O)OC)cc1OC |
CHEMBL429 | CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1 |
CHEMBL7706 | CCCCCCCCCc1cc(O)cc(=O)o1 |
CHEMBL3311431 | CN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(=O)c(OCc2ccccc2)cn1C1CC1 |
CHEMBL7991 | CC(=O)Nc1ccc(Cc2cn(C3CC3)c3c(F)c(-c4cc(C)nc(C)c4)c(F)cc3c2=O)cc1 |
CHEMBL7992 | FC(F)(F)c1nc(-c2cc(Cl)cc(Cl)c2)c[nH]1 |
CHEMBL7726 | O=C1c2ccc(OCc3ccncc3)cc2CCC1CCN1CCC(c2ccccc2)CC1 |
CHEMBL7727 | C=CCc1cc2c(cc1O)CCO2 |
CHEMBL7729 | CN(c1ncnc2c1ncn2Cc1ccccc1)C1CCCC1 |
CHEMBL3311042 | COc1ccc(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)c(OC)c1 |
CHEMBL8010 | O=C1Nc2ccccc2C1(F)c1ccccc1 |
CHEMBL8011 | CCc1ccc(Oc2cnc(O)nc2)cc1 |
CHEMBL4482863 | CS(=O)(=O)Nc1ccc(-c2cncnc2)c2cccnc12 |
CHEMBL8013 | N=C(CP(=O)([O-])[O-])NCCC(=O)O.[Na+].[Na+] |
CHEMBL8014 | O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc(O)cc1 |
CHEMBL8015 | O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(O)cc1 |
CHEMBL1761221 | CCCCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O |
CHEMBL7750 | CC(C)(CNC(=O)C1CCCCC1)NCC(O)COC(=O)c1ccccc1F |
CHEMBL3311164 | COc1cc(OC)c(-c2coc3cc(OCc4ccccc4Br)ccc3c2=O)cc1OC |
CHEMBL8306 | O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1 |
CHEMBL4553125 | Cc1cc(=O)oc2cc(Oc3nc(-c4ccc(B(O)O)cc4)cn4c(-c5ccc(B(O)O)cc5)cnc34)ccc12 |
CHEMBL4553126 | COCCn1cc(CNC(=O)NCC(F)F)cn1 |
CHEMBL4553127 | COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(CCO)CC5)cc4)n[nH]c3n2)c1Cl |
CHEMBL4553128 | O=C(N/N=C/c1ccc(O)c(F)c1)c1nc(-c2cc3ccccc3oc2=O)cs1 |
CHEMBL4553129 | CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cn1 |
CHEMBL8307 | CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C=O)[C@H]2SC1.[Na+] |
CHEMBL8309 | NNc1[nH]ncc2c3cc(OCc4ccccc4)ccc3nc1-2.O=S(=O)(O)O |
CHEMBL8310 | Oc1ncncc1Oc1ccc(Cl)c(Cl)c1 |
CHEMBL8311 | Oc1ncc(Sc2ccccc2)cn1 |
CHEMBL3311318 | Cc1cc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 |
CHEMBL3311319 | CCCc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1 |
CHEMBL3311327 | C=CCc1cc(C)c(NS(=O)(=O)c2ccc(OC)cc2)c(C)c1 |
CHEMBL7707 | Oc1ccc2c(c1O)CCC[C@H]2C1=NCCN1 |
CHEMBL7708 | COc1cccc(Oc2ccc(NC(=O)CC(C)C)cc2)c1 |
CHEMBL7794 | Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccccn4)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL7795 | Cc1noc2c(Cl)c3c(cc12)CC(C(=O)O)O3 |
CHEMBL7796 | c1ccc2c(C3CO3)c3ccccc3nc2c1 |
CHEMBL7797 | CC1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O |
CHEMBL7798 | CC1(C)CC[C@]2(C(=O)Nc3ccccc3)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1 |
CHEMBL7730 | NC(CCC(=O)Nc1cccc(O)c1)C(=O)O |
CHEMBL7731 | O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Br |
CHEMBL7732 | CCCn1cc(CCN(C)C)c2cc(OC)ccc21 |
CHEMBL7817 | C=CCC1Oc2c(Br)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 |
CHEMBL7819 | COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)cn(C)c2c1 |
CHEMBL7752 | COC(OC)C1(C)NC(=O)c2ccccc2N1 |
CHEMBL7753 | COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)O)cc1 |
CHEMBL7754 | CSC1CN(Cc2ccccc2)C(=O)C1=O |
CHEMBL7755 | CC1CN(Cc2ccccc2)C(=O)C1=O |
CHEMBL7756 | COc1ccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C[C@@H]2C(=O)NO)cc1 |
CHEMBL3311170 | O=C(CCCOc1ccc2c(c1)CCC(=O)N2)NO |
CHEMBL3311178 | COC(=O)Nc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1 |
CHEMBL8281 | C#CC1Cc2sccc2C(N)=N1 |
CHEMBL8282 | CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL8369 | CCCNC(=O)N1CCN(c2cc(N)c3cc(OC)c(OC)cc3n2)CC1 |
CHEMBL8370 | O=C(O)CN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 |
CHEMBL8578 | CCCC[C@@H](C[C@@H](CCc1ccc(/C=C/c2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL8579 | CCOC(=O)/C=C(C)/C(F)=C/C=C(C)/C=C/c1c(Cl)cc(OC)c(C)c1Cl |
CHEMBL8580 | CCCC[C@@H](C[C@@H](CCc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL8674 | CCN1CCC[C@@H]1CNC(=O)c1c(OC)ccc(I)c1O |
CHEMBL8329 | C=CCOc1ccc2c(c1OC)-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3 |
CHEMBL8060 | COC(=O)C(C)(C)CCCSc1ccc(Cl)c(SCCCC(C)(C)C(=O)OC)c1 |
CHEMBL8061 | COC(=O)c1ccc(OCCCC(C)(C)C(=O)OC)cc1OCCCC(C)(C)C(=O)OC |
CHEMBL3309332 | CC(C)CCNC(=O)c1cccnc1NCCC(C)C |
CHEMBL8256 | CCCc1ccc(CC[C@H](C[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 |
CHEMBL8258 | CC(NCCc1ccc(Cl)cc1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C |
CHEMBL8348 | CCOC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2 |
CHEMBL3311509 | CNC(=O)OC[C@@]1(O)CO[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O |
CHEMBL8371 | CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C\Br)[C@H]2SC1.[Na+] |
CHEMBL8373 | CCN(CC)CCNc1ccc2ncn3c4c(O)cccc4c(=O)c1c23 |
CHEMBL8108 | CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1ccccc1 |
CHEMBL8109 | COC(=O)C(C)(C)CCCOc1ccc(-c2ccccc2)c(OCCCC(C)(C)C(=O)OC)c1 |
CHEMBL8675 | CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 |
CHEMBL8676 | N=C(N)NCCC[C@H](NCC1CCc2ccccc2C1)C(N)=O |
CHEMBL1163244 | BrC1=NOC2CC3CNCC(C3)C12 |
CHEMBL8677 | COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOc2ccccc2)cc1 |
CHEMBL8678 | O=C(O)c1cc2c3cc([N+](=O)[O-])ccc3nc(O)n2n1 |
CHEMBL3309325 | COc1ccc(OC)c(Cn2cnc(C(=O)NCc3ccc(-c4ccccc4)cc3)n2)c1 |
CHEMBL8063 | Cc1cc(-c2c(F)cc3c(=O)c(Cc4ncc[nH]4)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL8064 | Cc1ccc(NC(=S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 |
CHEMBL8149 | O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccccc1Br |
CHEMBL8150 | CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(OC)c4c(=O)c1c23 |
CHEMBL4553617 | COc1ccc2nc(C(F)(F)F)oc(=O)c2c1 |
CHEMBL4553618 | COc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4)o3)cc2)cc1 |
CHEMBL4553619 | CC(=O)c1cc[nH]c(=O)c1 |
CHEMBL4553620 | Cc1c(C(=O)N2CCC(C(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2 |
CHEMBL4553621 | N#CCOc1cccc(CN)c1 |
CHEMBL4553622 | N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc4c(c3)C(=O)NC4)cc2s1 |
CHEMBL4553623 | COc1cc(-c2nc(N)[nH]c2-c2cccnc2)cc(OC)c1OC |
CHEMBL8350 | CC1=C/C(=C\C(C)C)C(=O)C(C)(O)C12CC2 |
CHEMBL8351 | CC(=O)NC1C(O)OC(C(COC(C)=O)OC(C)=O)C1OC(C)C(=O)N[C@@H](C)C(=O)NC(CCC(=O)O)C(N)=O |
CHEMBL8352 | COc1cc(CC(C)N)c(OC)cc1O |
CHEMBL8083 | CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(-c2ccc(Cl)cc2)c1)C(=O)O |
CHEMBL8085 | NCCCC[C@H](N)C(=O)O |
CHEMBL8110 | CC(C)NCC(O)COc1ccc(NC(=O)c2cccs2)cc1C(=O)OC(C)C |
CHEMBL45 | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 |
CHEMBL8111 | CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Cl)Cl)[C@H]2S(=O)(=O)C1.[Na+] |
CHEMBL8196 | CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(C(=O)O)c1)C(=O)O |
CHEMBL8198 | CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCN3CCCC3=O)cnc21 |
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