chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL19081 | CC(N)c1ccc(-c2ccccc2)cc1 |
CHEMBL4434702 | O=C(CCl)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 |
CHEMBL4434703 | CC(C)(CNCCc1nc(C(=O)NCc2ncccc2F)cs1)c1nc2ccccc2[nH]1 |
CHEMBL4434704 | COc1ccc2c(c1)C(=Cc1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2 |
CHEMBL4434705 | CCCN(C)c1ccc2c(N3CCC(c4ccccc4OC)CC3)nc(C3CC3)nc2c1 |
CHEMBL4434706 | O=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12)C(=O)c1c[nH]c2cc(Br)ccc12 |
CHEMBL4434707 | Clc1ccc(-c2csc(N/N=C/CSc3ccccc3)n2)cc1 |
CHEMBL19016 | CCN(CC)C(=O)c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 |
CHEMBL19017 | CN(C)c1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1 |
CHEMBL19018 | CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL19611 | CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C |
CHEMBL19612 | NCCCCNCCCN |
CHEMBL19310 | O=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1 |
CHEMBL19311 | CC(N)C(=O)N[C@@H]1CN(C(=O)N(C(C)C)C(C)C)C[C@@H]1C(=O)O |
CHEMBL19312 | Clc1nc(I)nc2c1ncn2Cc1ccccc1 |
CHEMBL19624 | CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OCc5ccccc5)cc4c3cc12 |
CHEMBL19625 | Cc1ccc(OCC(O)C(C)NC(C)(C)C)cc1C |
CHEMBL19626 | N=C(N)c1ccc2oc(CCc3ccc(O[C@H]4CCNC4)cc3)cc2c1 |
CHEMBL19332 | O=C(O)C(=O)CC(=O)c1ccccc1 |
CHEMBL19333 | CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1)Cc1ccc(F)cc1 |
CHEMBL19334 | CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1)Cc1ccc(C)cc1 |
CHEMBL19082 | CC(Cc1cccc2ccccc12)NCCCc1ccccc1 |
CHEMBL19083 | CC(C)(CCCOc1ccc(CCNC(=O)c2ccccc2)cc1)C(=O)O |
CHEMBL19084 | CS(=O)(=O)c1cccc(N(CCCl)CCCl)c1 |
CHEMBL19174 | Cc1ccnc(NC23CC4CC(CC(C4)C2)C3)c1 |
CHEMBL19175 | N=C1c2[nH]cnc2N(Cc2ccc(Cl)cc2)C2=NCCN12 |
CHEMBL19106 | c1ccc2nc(CSc3ccc(OCCCc4nnn[nH]4)cc3)ccc2c1 |
CHEMBL19107 | CCCCCCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12 |
CHEMBL19109 | CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(=O)NCC)c2O1 |
CHEMBL19110 | C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc2[nH]ncc2c1)C(C)(C)C |
CHEMBL19313 | CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c2c1Cl |
CHEMBL19314 | CN(CCCCCc1ccccc1)Cc1ccccc1 |
CHEMBL19315 | c1ccc(CCCCCNCc2ccccc2)cc1 |
CHEMBL19406 | Cc1cccc(Cc2cnc(N)nc2N)c1 |
CHEMBL19407 | O=[N+]([O-])c1ccc(N(CCO)CCO)cc1 |
CHEMBL19408 | O=[N+]([O-])c1cccc(N(CCO)CCO)c1 |
CHEMBL19335 | CS(=O)(=O)N(CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)c1cccc2ccccc12 |
CHEMBL19336 | ClCCN(CCCl)c1ccccc1 |
CHEMBL19337 | Cc1c[n+](CCC(=O)O)ccc1/C=C/c1cccc2ccccc12.[Br-] |
CHEMBL19339 | COc1ccc2c(c1)C(N1CCN(C(=O)C3CC3)CC1)CC2 |
CHEMBL19340 | CC(C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL608 | CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
CHEMBL19176 | CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)N(C)C(C)=O |
CHEMBL19178 | CCCCCCCCCCOc1c(OC)cc(NC(C)CCCN)c2ncccc12 |
CHEMBL19179 | O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(OCc2ccccc2)cc1 |
CHEMBL19266 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(=O)O)C(=O)CBr |
CHEMBL19195 | CC/C(=C(/c1ccc(O)cc1)c1ccc(OCN(C)C)cc1)c1ccccc1 |
CHEMBL19196 | N#Cc1ccc(/N=c2\c(O)c(O)\c2=N/C(CO)c2ccccc2)cc1 |
CHEMBL19197 | CC(C)N(C(=O)N1C[C@H](N)[C@H](C(=O)O)C1)C(C)C |
CHEMBL19198 | CCC/N=c1\c(O)c(O)\c1=N/c1cccnc1 |
CHEMBL19199 | CCCCCC(C)(O)CN |
CHEMBL19200 | CC(/N=c1\c(O)c(O)\c1=N/c1ccc(-c2ccccc2)cc1)C(C)(C)C |
CHEMBL19409 | Clc1ncnc2c1nc(I)n2Cc1ccccc1 |
CHEMBL19410 | CCCCCCCc1nc(CC(=O)OCC)c(-c2ccsc2)o1 |
CHEMBL19412 | CCNCC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C1 |
CHEMBL19508 | CCOC(=O)Cc1nc(C)oc1-c1ccco1 |
CHEMBL19509 | CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)C)C(C)C)C(=O)O |
CHEMBL19511 | Cc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1 |
CHEMBL4434837 | CN(c1ccc2ncccc2c1)c1c(Cl)cccc1Cl |
CHEMBL19533 | c1ccc(Nc2[nH]c3ccccc3c3ncnc2-3)cc1 |
CHEMBL19534 | CCOC(=O)C(C)c1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 |
CHEMBL19535 | CCC(c1ccccc1)C(c1ccc(O)cc1)c1ccc(OCCN(C)CCO/N=C/c2ccc(O)c(C(N)=O)c2)cc1 |
CHEMBL19623 | CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)NO)c1ccccc1 |
CHEMBL19268 | Cc1cc(N)nc(NC23CC4CC(CC(C4)C2)C3)n1 |
CHEMBL19269 | CNCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 |
CHEMBL19270 | O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2cc3cc(F)ccc3[nH]2)CC1 |
CHEMBL18999 | N#Cc1ccc(Nc2c(NC3CCCCC3)c(=O)c2=O)cc1 |
CHEMBL19000 | NCC1(O)CCCCCCC1 |
CHEMBL18932 | COc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2c(O)cc3oc(-c4ccccc4)cc(=O)c3c2O)cc1 |
CHEMBL18934 | COc1ccc(Nc2c(NC(C)C(C)(C)C)c(=O)c2=O)cc1 |
CHEMBL19512 | CCNC(=O)N1CCN(c2cccc3ccc(OC)cc23)CC1 |
CHEMBL19669 | CCc1ccc(OC(C)C(O)CNC(C)(C)C)cc1 |
CHEMBL19670 | CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/C=C/CC(=O)OC |
CHEMBL19672 | Nc1ccc(Cc2cnc(N)nc2N)cc1 |
CHEMBL19673 | CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |
CHEMBL18982 | NCC(O)C1CCCC1 |
CHEMBL19062 | Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O |
CHEMBL19063 | CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1 |
CHEMBL19064 | CCCCNS(=O)(=O)c1ccc(Cl)cc1C1NC(=O)NC1=O |
CHEMBL19065 | Nc1nc(O)c2ncn(CCCC(F)(F)P(=O)(O)O)c2n1 |
CHEMBL19001 | O=C(Nc1ccc2ccc3cccnc3c2n1)c1ccc(Cl)c(Cl)c1 |
CHEMBL19002 | CCC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCC#N |
CHEMBL19003 | CCCOc1ccc(-c2nnn(CCCCc3nnn[nH]3)n2)cc1 |
CHEMBL19004 | Cc1c(C)c2ccc(OCc3nnc(C(C)C)s3)cc2oc1=O |
CHEMBL4434866 | O=c1c2nc([N+](=O)[O-])cn2ccn1CCN1CCOCC1 |
CHEMBL4434867 | O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccccn1)CCc1ccccc1)OCc1ccccc1 |
CHEMBL19086 | Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC(C)C)cc1 |
CHEMBL18936 | COc1c(C=O)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 |
CHEMBL19019 | O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 |
CHEMBL19020 | O=C(CCc1ccc(O)c(O)c1)NCCc1cc(O)cc(O)c1 |
CHEMBL19021 | O=C(CCc1ccc(O)cc1)NCCc1cccc(O)c1 |
CHEMBL19022 | CN1C2CCCC1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2 |
CHEMBL19023 | COc1ccc(Cc2cnc(N)nc2N)cc1 |
CHEMBL606 | CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC |
CHEMBL19674 | CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/C/C=C/C(=O)OC |
CHEMBL19316 | O=C1NC(=O)C(c2cc(Cl)ccc2S(=O)(=O)CCc2ccc(Cl)cc2)N1 |
CHEMBL19317 | NS(=O)(=O)c1nn2c(-c3ccccc3)cnc2s1 |
CHEMBL607 | CCOC(=O)C1(c2ccccc2)CCN(C)CC1 |
CHEMBL19318 | NCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-] |
CHEMBL19067 | CC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCO |
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