chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL14517 | CCCc1c(NC(=O)C(=O)OCC)cccc1OCC(O)COc1ccc(C(C)=O)c(O)c1CCC |
CHEMBL14518 | C#CCCCC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2 |
CHEMBL14463 | Oc1cc(/C=C/c2ccccc2)nc2cc3c(cc12)OCO3 |
CHEMBL14464 | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC |
CHEMBL14548 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccccn3)c1)CC2 |
CHEMBL553 | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 |
CHEMBL14549 | c1ccc(Cc2ccc(OCCn3cnc4ncnc-4c3)cc2)cc1 |
CHEMBL14550 | COc1cc(-c2cc(O)c3ccccc3n2)cc(OC)c1OC |
CHEMBL14484 | c1ccc2c(NCCCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1 |
CHEMBL14485 | COc1ccc2[nH]cc(CCO)c2c1 |
CHEMBL14564 | C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)=O)c2ccccc21 |
CHEMBL14565 | CC(=O)Nc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1 |
CHEMBL14566 | CC(=O)C(Cc1ccccc1)OS(=O)(=O)c1ccc(C)cc1 |
CHEMBL14591 | CCn1c(=O)n(Cc2nc3ccccc3n2CC(O)c2ccccc2)c2ccccc21 |
CHEMBL14592 | O=C(OC1CCCC1)c1ccccc1CSc1c(O)oc(-c2ccccc2)cc1=O |
CHEMBL14593 | O=C(c1ccccc1)c1c[nH]c2nncc-2c1OCc1ccccc1 |
CHEMBL13892 | c1ccc2cc(OCC3=NCCN3)ccc2c1 |
CHEMBL13893 | c1ccc(CN2CC(C3=NCCN3)Oc3ccccc32)cc1 |
CHEMBL13895 | CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(Cc3ccccc3C2O)C1 |
CHEMBL13988 | CC(C)(C)c1cc(C(=O)/C=C/CC2CC2)cc2c1OCC2(C)C |
CHEMBL3309837 | S=C(Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1 |
CHEMBL14551 | CC1(C)Oc2cc(N)c([N+](=O)[O-])c(N3CCCCC3)c2C[C@@H]1O |
CHEMBL14292 | CC1CCC(=NNc2ccc3c(c2)OCO3)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL14293 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F |
CHEMBL14294 | CC(C)NCC(O)COc1ccc(Cl)cc1/C=C/CO |
CHEMBL14567 | CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(O)cc3)c3ccccc32)nc2ccccc21 |
CHEMBL14568 | CCCCCO |
CHEMBL14569 | CC(C)(CC[C@@H](SCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)[O-].[Na+] |
CHEMBL14570 | CC(C)C[C@@H](NC(=O)[C@](C)(Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O |
CHEMBL14309 | CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@H]1C |
CHEMBL14310 | Cc1nccc2c1[nH]c1cc(OCCOC(=O)c3ccccc3)ccc12 |
CHEMBL14311 | N#Cc1cccc(-c2[nH]ccc3c4ccccc4nc2-3)c1 |
CHEMBL14594 | Cc1nsc(-c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn2)n1 |
CHEMBL14595 | Cc1cnc2ccccc2c1NCCCCCCN1CCCCC1 |
CHEMBL14331 | C=CCCCCC1=NC(CCCCCCCCC)CC1 |
CHEMBL1237044 | COc1cccc(C2(O)CCCCC2CN(C)C)c1 |
CHEMBL14333 | CNc1noc(C2CN3CCC2CC3)n1 |
CHEMBL14334 | CCCCCC(O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O |
CHEMBL13989 | CC(C)CCN1CCCC(C)C1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C |
CHEMBL13990 | CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cccc(Cl)c1 |
CHEMBL4543333 | COc1cccc(CCC(=O)Oc2ccc(/C=C/C(=O)O)cc2CC=C(C)C)c1 |
CHEMBL4543334 | COc1cc(OC)c(-c2cn3ccc(N4CCN(S(=O)(=O)Cc5ccccc5)CC4)cc3n2)cc1Cl |
CHEMBL13991 | CNCc1cccc(C#N)c1.Cl |
CHEMBL13992 | C=CCc1cc(/C=C/CO)ccc1OCC(O)CNC(C)(C)C |
CHEMBL14086 | Cc1cccc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)c1C |
CHEMBL14087 | Oc1cc(-c2ccc[nH]2)nc2cc3c(cc12)OCO3 |
CHEMBL14295 | Clc1ccc(-c2ccc(Cl)cc2)cc1 |
CHEMBL4543184 | Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc2ccsc12 |
CHEMBL4543185 | O=C(Cc1cccnc1)N1C[C@@H]2CC[C@H](C1)C(=O)N2Cc1ccccc1 |
CHEMBL4543190 | Cc1c(C(=O)N2C3CCC2CC(C(F)(F)F)C3)cnn1-c1nn2cccc2c(=O)[nH]1 |
CHEMBL4543191 | CC1Oc2ccccc2C(=O)N(C)C1=O |
CHEMBL4543192 | Cc1[nH]nc2ccnc(-c3cccc(Oc4ccccc4)c3)c12 |
CHEMBL4543193 | CSc1ccc(-c2cn3c(-c4ccc(CO)cc4)cnc3cn2)cc1 |
CHEMBL4543194 | O=C1NC(c2ccc(N3CCOCC3=O)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl |
CHEMBL4543195 | Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCC[C@H]5O)c4)cnn3c2)cn1 |
CHEMBL4543196 | C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(F)ccc2OCCC)C(=O)Cc2ccsc2)cc1 |
CHEMBL14378 | CC1CCC(C)(N=Nc2ccccc2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL14379 | COc1cc(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)cc(OC)c1 |
CHEMBL14380 | CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(O)c1 |
CHEMBL14381 | CCOC(=O)C1(CCCc2ccc(C(C)(C)C)cc2)CO1 |
CHEMBL14382 | CC(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(N)=O |
CHEMBL14312 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](CSc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 |
CHEMBL14313 | CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O |
CHEMBL14396 | COc1oc(=O)c2cc(NC(=O)N(CCc3ccccc3)Cc3ccccc3)ccc2c1Cl |
CHEMBL14397 | CCOc1cc(/C=C/CO)ccc1OCC(O)CNC(C)C |
CHEMBL14336 | N#Cc1ccccc1-c1[nH]ccc2c3ccccc3nc1-2 |
CHEMBL14418 | COc1ccc(C2(C)c3cc(C(=O)O)sc3C(=O)c3c2c2ccccc2n3Cc2ccccc2)cc1 |
CHEMBL14419 | COc1ccc(C2(C)c3cc(C(=O)O)sc3C(=O)c3c2c2ccccc2n3C)cc1 |
CHEMBL14420 | CC(C)(Cl)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL14088 | CC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O |
CHEMBL14089 | CN1C[C@H](C(=O)Nc2ccc(Cl)nn2)C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]21 |
CHEMBL14090 | O=C(O)CCl |
CHEMBL14181 | CC(C)(C)c1cc(C(=O)CCC2CC2)cc2c1OCC2(C)C |
CHEMBL14182 | Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 |
CHEMBL14183 | CCCNCc1cc(F)cc(Cl)c1.Cl |
CHEMBL14184 | CCCCCC(=O)O |
CHEMBL14466 | Cc1[nH]cnc1-c1[nH]ccc2c3ccc(F)cc3nc1-2 |
CHEMBL14467 | CC1CC/C(=N\Nc2ccccc2F)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL3309838 | O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccccc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 |
CHEMBL14398 | CCN(CC)c1nc(NCCNC(=O)c2cc(OC)c(O)c(OC)c2)c2ccccc2n1.CS(=O)(=O)O |
CHEMBL14486 | CCNC(=O)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)C)c2ccccc21 |
CHEMBL14487 | CCCCc1nc2ccc(C(C)N)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL14422 | Cc1ccsc1C1=NCCN1 |
CHEMBL14506 | C#C[C@@H](O)C12CCCC1C1CCC3=CC(=O)CC[C@@H]3C1CC2 |
CHEMBL14507 | CCCCc1nc2ccc(CN)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL14508 | Cl.Oc1cc(F)c(CC2=NCCN2)cc1O |
CHEMBL14185 | Oc1ccc(Cl)cc1-n1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1O |
CHEMBL14186 | Cl.NCc1ccccc1 |
CHEMBL14187 | Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(-c4ccccc4)cc3)n2)cc1 |
CHEMBL13896 | CCCCc1ccc(C2=NCCN2)cc1 |
CHEMBL13897 | Oc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1 |
CHEMBL13898 | CC(C)Nc1nn2c(-c3ccccc3)nnc2c2ccccc12 |
CHEMBL14616 | Cc1nccc2c1[nH]c1cccc(C)c12 |
CHEMBL14617 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CSc4ccc(CN)cc4)C3)[C@H](C)[C@H]12 |
CHEMBL14618 | COC(=O)CCCC(=O)Nc1ccc2c(Cl)c(OC)oc(=O)c2c1 |
CHEMBL14619 | CCCCOc1c(C(=O)c2ccccc2)cnc2[nH]ncc12 |
CHEMBL14488 | CCN(CC)c1nc(NCCNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2n1.CS(=O)(=O)O |
CHEMBL14489 | CCCc1ncc(N)c2c1[nH]c1ccccc12 |
CHEMBL14573 | c1ccc2c(NCCCCCCN3CCCCC3)ccnc2c1 |
CHEMBL14509 | COc1cc(C#N)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
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