chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL19158 | Clc1ccc2ccc(COc3ccc(OCc4ccccc4Cc4nnn[nH]4)cc3)nc2c1 |
CHEMBL19159 | CC(C)N(C(=O)N1C[C@@H](N=C(N)N)[C@@H](C(=O)O)C1)C(C)C |
CHEMBL19160 | COc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(F)ccc23)ccc1CN1CCCC1 |
CHEMBL19161 | C[C@@H](N)CC1CCCCCCC1 |
CHEMBL19087 | COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCCCCCCOc1ccccc1 |
CHEMBL19088 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/c1cccnc1 |
CHEMBL19089 | CC(C)/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1 |
CHEMBL19090 | CN(C)C(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F |
CHEMBL19091 | c1ccc(CCCCOc2ccc(-c3nnn(CCCCCc4nnn[nH]4)n3)cc2)cc1 |
CHEMBL19024 | CCCCCCCCCC(=O)Nc1ccc2ccc3cccnc3c2n1 |
CHEMBL19111 | Cn1cc(C2=CCN(CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c2ccccc21 |
CHEMBL19112 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/c1cnc2ccccc2c1 |
CHEMBL19113 | CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1 |
CHEMBL4434943 | O=C(c1cc2n(n1)CCCO2)N1CCC(N2CCN(c3ncccc3C(F)(F)F)CC2)CC1 |
CHEMBL19114 | NCCc1coc2ccc(C(N)=O)cc12 |
CHEMBL19319 | CC(=O)/C(=C(\C(=O)[O-])c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1.[Na+] |
CHEMBL19320 | CC#CCOc1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)NO)cc1 |
CHEMBL19321 | CCCCCCCCCCCCN(C)C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.O=C(O)C(F)(F)F |
CHEMBL19413 | N[C@H](COCc1ccccc1)Cc1c[nH]cn1 |
CHEMBL19414 | Nc1ncc(Cc2ccc([N+](=O)[O-])cc2)c(N)n1 |
CHEMBL19162 | COc1cc(OC)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1 |
CHEMBL19247 | c1cncc(NC23CC4CC(CC(C4)C2)C3)c1 |
CHEMBL19248 | CC/N=C(/N)Nc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 |
CHEMBL19249 | NCC1(O)CCCCCC1 |
CHEMBL19180 | CC(C)(CCCCOc1ccc(CCCCc2ccccc2)cc1)C(=O)O |
CHEMBL19181 | Clc1nc(-c2ccccc2)c2ncn(Cc3ccccc3)c2n1 |
CHEMBL19182 | COC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCCC#N |
CHEMBL19183 | Cc1c(C)c2ccc(OCc3ccc(C(C)C)cc3)c(C)c2oc1=O |
CHEMBL19184 | CCCCNCC(O)c1cc(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)c1 |
CHEMBL19115 | O=C(O)c1cccc(Cn2nnnc2-c2cccc(CSc3ccc4ccccc4n3)c2)c1 |
CHEMBL19201 | COCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nccc(C)c12 |
CHEMBL19202 | CCCCc1nn(CC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL19203 | O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CC=C(c2c[nH]c3ccccc23)CC1 |
CHEMBL19416 | CC1OC(O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5C3(CCN4C)[C@H]2O6)C(O)C(O)C1O |
CHEMBL19418 | C(=C/c1cccc2ccccc12)\c1ccncc1.Cl |
CHEMBL19419 | Cc1cc2[nH]c(O)nc2cc1C#CCN1CCC(Cc2ccc(F)cc2)CC1 |
CHEMBL19515 | Brc1ccccc1N(CC1CC1)C1=NCCN1 |
CHEMBL19516 | CCc1cc(C#N)ccc1C/N=c1\c(O)c(O)\c1=N/[C@H](C)C(C)(C)C |
CHEMBL19517 | CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 |
CHEMBL19519 | NC[C@H]1O[C@@H](O[C@@H](CNCCc2cccc(C(F)(F)F)c2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F |
CHEMBL19253 | C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1O)C(C)(C)C |
CHEMBL18983 | O=C(Nc1ccc2ccc3cccnc3c2n1)c1ccc(Cl)cc1 |
CHEMBL18984 | COc1ccc([C@@H]2Sc3ccccc3N(CC(=O)O)C(=O)[C@@H]2O)cc1 |
CHEMBL18985 | CC(C)N(CCc1ccccn1)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1 |
CHEMBL18986 | CC(=O)NC(C)=O |
CHEMBL19272 | O=C([O-])c1ccccc1Cn1nnnc1-c1cccc(OCc2ccc3ccccc3n2)c1.[Na+] |
CHEMBL19273 | COC1(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C(CC=C(C)C)=C1O |
CHEMBL19274 | CC(=O)NC1c2cc3ccccc3nc2-c2nc3ccccc3c(=O)n21 |
CHEMBL19204 | CN1CCC(C(=O)c2ccccc2)CC1 |
CHEMBL19205 | O/N=C\c1cnsn1 |
CHEMBL19206 | O=C(O)[C@@H]1CN[C@@H](C(=O)O)C1 |
CHEMBL19207 | 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)[C@H](Cc1ccc(O)cc1)NCc1ccsc1)C(C)C)C(C)C)C(=O)O |
CHEMBL19596 | O=C([O-])c1sccc1Cn1nnc(-c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)n1.[Na+] |
CHEMBL19597 | O=C(CCCCCI)OCn1oc(=O)c2ccccc21 |
CHEMBL19598 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)c1ccccc1 |
CHEMBL19522 | CCNC(=O)NC(=O)CBr |
CHEMBL19523 | C(=C/c1ncnc2c1ncn2Cc1ccccc1)\c1ccccc1 |
CHEMBL19524 | c1ccc(Cn2cnc3c(-c4ccccc4)ncnc32)cc1 |
CHEMBL19613 | O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccccc23)CC1 |
CHEMBL19614 | O=C([O-])c1cccc(Cn2nnc(-c3cccc(/C=C/c4ccc5ccccc5n4)c3)n2)c1.[Na+] |
CHEMBL18987 | CC(C)N(C(=O)N1C[C@@H](NCc2ccccc2)[C@@H](C(=O)O)C1)C(C)C |
CHEMBL18988 | CCC(C)NCc1ccc2n1-c1ccccc1SC2c1ccc(OC)cc1OC |
CHEMBL19069 | CC(C)COc1cccc(N2CCCNCC2)n1 |
CHEMBL19070 | CC[C@H](C)[C@H](NC(=O)[C@@H](S)c1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
CHEMBL19071 | Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O |
CHEMBL19005 | CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1 |
CHEMBL19006 | O=C(NC1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12 |
CHEMBL19007 | CC(/N=c1\c(O)c(O)\c1=N/c1cnc2ccccc2c1)C(C)(C)C |
CHEMBL19008 | FC(F)(F)CSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1 |
CHEMBL19009 | NC(CCCCCNCCSSCCNCCCCCC(N)Cc1ccccc1)Cc1ccccc1 |
CHEMBL19599 | N=C(N)NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2F)c1=O)C(=O)O |
CHEMBL19600 | N#Cc1cccnc1/C(O)=C/c1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl |
CHEMBL19298 | C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)c(O)c1)C(C)(C)C |
CHEMBL19299 | CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 |
CHEMBL19300 | Cc1cc(C)nc(NC23CC4CC(CC(C4)C2)C3)n1 |
CHEMBL19615 | O=c1[nH]c2ccccc2c(=O)n1CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 |
CHEMBL19616 | CC(C)C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)Cc1ccccc1 |
CHEMBL19322 | Clc1ncnc2c1nc(-c1ccccc1)n2Cc1ccccc1 |
CHEMBL19323 | CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC/C=C/C=C/C(=O)OC |
CHEMBL19324 | CCOC(=O)Cc1nc(-c2ccccc2)oc1-c1ccoc1 |
CHEMBL19072 | c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2OCc2nn[nH]n2)c1 |
CHEMBL19073 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/c1cccnc1Cl |
CHEMBL19163 | O=c1c2ccccc2nc2n1Cc1cc3ccccc3nc1-2 |
CHEMBL19164 | CC(C)c1ccc(C(c2ccc(C(c3ccc(C(C)C)cc(=O)c3O)c3ccc(C(C)C)cc(=O)c3O)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1 |
CHEMBL19165 | CC[C@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
CHEMBL19092 | C/N=C(/NC)Nc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 |
CHEMBL19093 | C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL19094 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL19095 | c1ccc2c3nc(C4CCCC4)nc-3c(NC3CCCC3)[nH]c2c1 |
CHEMBL19096 | CCOCC1[C@H](C(=O)O)CN[C@H]1C(=O)O |
CHEMBL19097 | C[C@@H]1C2C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C |
CHEMBL19099 | O=C(O)Cc1nc(-c2ccc(F)cc2)oc1-c1ccoc1 |
CHEMBL4434770 | CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O |
CHEMBL4434771 | CC(C)(C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1 |
CHEMBL4434772 | CC(C)NC[C@H](O)COc1ccccc1CCCCCCCCCCc1ccccc1OC[C@@H](O)CNC(C)C |
CHEMBL19301 | NCC(O)c1ccc2ccccc2c1 |
CHEMBL19303 | CCCCCCC/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1 |
CHEMBL19304 | O=C([O-])c1ccccc1Cn1nnc(-c2cccc(OCc3nc4ccccc4s3)c2)n1.[Na+] |
CHEMBL19395 | c1ccc(CCCCOc2ccc(-c3nn[nH]n3)cc2)cc1 |
CHEMBL19396 | CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](OC2OC(C(=O)O)=CC(O)C2O)C=C[C@H]3[C@H]1C5 |
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