chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL15002 | Nc1ccc2c(c1)Cc1c-2nc(O)c2nc(C(=O)O)cn12 |
CHEMBL15003 | CCC(C)N(C)C(=O)c1nc2ccccc2c(-c2ccccc2F)c1C |
CHEMBL15094 | N#Cc1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)cc1 |
CHEMBL15024 | C=C(c1cccc(OC)c1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15025 | C=C(c1cc(Cl)ccc1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15027 | O=c1c(-c2ccccc2)cncn1C(CN1CCCC1)c1ccccc1 |
CHEMBL15115 | C/C=C/c1ccc(OCC(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 |
CHEMBL15052 | C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)CCN1 |
CHEMBL15053 | CC(C)(C)NC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O |
CHEMBL15134 | C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 |
CHEMBL15135 | C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@@H](C)N1 |
CHEMBL15136 | CCCN(CCC)[C@@H]1Cc2cccc(O)c2C[C@H]1C |
CHEMBL14890 | CC1CC/C(=N\Nc2ccc(C3CC3)cc2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL14891 | C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)CCN1 |
CHEMBL14893 | O=c1c(-c2ccccc2)cccn1C(CN1CCC(O)C1)c1ccccc1 |
CHEMBL14894 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(CNC)C3)cc21 |
CHEMBL14620 | O=c1cc(-c2ccccc2O)oc(O)c1SCc1ccccc1 |
CHEMBL15096 | CCCCCC(O)CCC1CCC(=O)N1CCCCCCC(=O)O |
CHEMBL15098 | c1ccc2c(NCCCCCN3CCCCC3)ccnc2c1 |
CHEMBL15117 | CCN1CCCC1CNC(=O)c1cc(NS(=O)(=O)N(C)C)c(C)cc1OC |
CHEMBL15119 | C/N=C(\NC#N)NCCOCn1nc(-c2ccccc2)ccc1=O |
CHEMBL15195 | CC/N=C(\NC#N)NCCSCCCn1nc(-c2ccccc2)ccc1=O |
CHEMBL15197 | CNC(C)C1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 |
CHEMBL15137 | CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1 |
CHEMBL15138 | Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
CHEMBL15222 | Cc1ccc(CN2Cc3nc4ccccc4c(-c4ccccc4)c3C2=O)cc1 |
CHEMBL15223 | O=c1oc2cc(Cc3ccccc3)ccc2n1CCN1CCOCC1 |
CHEMBL15224 | COc1c(N2CCC(C)(CN)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL14621 | Cc1nsc(-c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)nn2)n1 |
CHEMBL14623 | Cc1nccc2c1[nH]c1ccc(OC(=O)c3ccccc3)cc12 |
CHEMBL14624 | C=C1C[C@H]([C@H](C)O)OC1=O |
CHEMBL14625 | CCC1=C(c2ccc(O)cc2)c2ccc(OCC(O)CO)cc2Sc2ccccc21 |
CHEMBL14626 | CCCCC(=O)c1ccc2c(c1)CCO2 |
CHEMBL2112245 | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC1=O |
CHEMBL2112246 | C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O |
CHEMBL15174 | CC1Nc2ccccc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL3310070 | CONC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C2CCCCC2)[nH]1)NC(=O)OC(C)(C)C |
CHEMBL15198 | CC1CCCc2ncc(C(=O)O)c(=O)n21 |
CHEMBL15282 | Cc1ccccc1N/N=C1\CCC(C)n2c1ncc(C(=O)O)c2=O |
CHEMBL15283 | CCCCc1nc2ccc(C(O)CO)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL15225 | CCCCc1nc2ccc(C(C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL15302 | CN(C)CCCNC(=O)c1cccc2c1Oc1c(C(=O)NCCCN(C)C)cccc1C2(C)C |
CHEMBL15303 | CC(C)NCC(O)COc1ccccc1Cn1cccn1 |
CHEMBL14711 | CCC1=C(c2ccc(O)cc2)c2ccc(OCCN(C)C)cc2Sc2ccccc21 |
CHEMBL14712 | CN1CCCC12c1ccccc1-c1nc(O)c3nccn3c12 |
CHEMBL14713 | Cc1nsc(-c2ccc(N3CCN(c4cccc(F)c4)CC3)nn2)n1 |
CHEMBL14714 | COc1c(N2CCC(N)CC2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15268 | C=CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CN(C)c3sc4c([n+]3C)CCCC4)CSC12)c1csc(N)n1 |
CHEMBL15269 | CCCc1c(OCCCOc2cccc(NC(=O)CCC(=O)OCC)c2C#N)ccc(C(C)=O)c1O |
CHEMBL15270 | Cc1nc(Cl)c(Sc2ccc(Cl)cc2)c(NC2CCN(Cc3ccccc3)CC2)n1 |
CHEMBL15271 | COc1ccc2[nH]c(-c3ccccc3)c(CCNC(=O)CCc3ccccc3)c2c1 |
CHEMBL15284 | CCCCC1Nc2ccc(C(C)C)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL15285 | Oc1cc2c(cc1O)CC(NCc1ccccc1)C2 |
CHEMBL15286 | CC1(C)C=C(C(=O)NCCCN2C(=O)C3CCCCC3C2=O)C(C)(C)N1 |
CHEMBL15028 | COc1c(N2CCC(CN)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15030 | CN(C)CCC/N=C(\S)NCCCc1cccc2c1Oc1c(CCCN/C(S)=N/CCCN(C)C)cccc1C2(C)C |
CHEMBL15031 | C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O |
CHEMBL15032 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O |
CHEMBL15305 | C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@H](C)N1 |
CHEMBL15911 | Nc1ccc2c(c1)Oc1ncccc1C(=O)N2 |
CHEMBL15054 | COc1noc(C2CN3CCC2CC3)n1 |
CHEMBL15055 | Cc1cc(C2CN3CCC2CC3)on1 |
CHEMBL15056 | c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3 |
CHEMBL14715 | C=CC1C[N+]2(c3ccccc3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12 |
CHEMBL14801 | c1coc(C2CN3CCC2CC3)n1 |
CHEMBL14802 | CCN1CCCC1CNC(=O)c1cc(N(C)S(C)(=O)=O)ccc1OC |
CHEMBL4543317 | COCCN(CC(=O)N(C)C)c1ncccn1 |
CHEMBL14803 | O=C(CBr)NCCn1cnc2ncnc-2c1O |
CHEMBL14804 | CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(C#N)cc3)c3ccccc32)nc2ccccc21 |
CHEMBL15005 | O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1CCOCC1)c1ccccc1 |
CHEMBL15006 | NC1=NC([C@H]2NC(=O)/C(=C/NC(=O)Nc3ccc(C4CCCCC4)cc3)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C(NC(=O)Nc3ccc(Br)cc3)CNC2=O)CCN1 |
CHEMBL15007 | Cn1c2c(c3ccccc31)C(C)(c1ccc(OCCCC(=O)O)cc1)c1cc(C(=O)O)sc1C2=O |
CHEMBL15008 | Cc1nccc2c1[nH]c1cc(OCC(N)=O)ccc12 |
CHEMBL15009 | C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)O)c2ccccc21 |
CHEMBL15010 | C=C1C[C@H]([C@H](O)c2ccccc2)OC1=O |
CHEMBL15034 | COc1ccccc1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O |
CHEMBL15035 | CC(CSC(CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+] |
CHEMBL15036 | c1ccc(Cc2ccc(OCCn3cnc4ccccc43)cc2)cc1 |
CHEMBL15120 | CCC(CSC(CCc1ccccc1C(N)=O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+] |
CHEMBL15057 | CCOC(=O)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)C)c2ccccc21 |
CHEMBL15058 | CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1OCCC2(C)C |
CHEMBL15059 | CCC(=O)c1ccc2nc(O)oc2c1 |
CHEMBL15139 | COc1ccc(NC(=O)NCCc2c[nH]c3ccc(O)cc23)cc1N1CCN(C)CC1 |
CHEMBL3310069 | CONC(=O)[C@H](Cc1cnc(C2CCCC2)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc(C2CCCC2)[nH]1)NC(=O)OC(C)(C)C |
CHEMBL14805 | CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCCC1)c1cc(Cl)ccc1-2.CCCC(=O)O |
CHEMBL14895 | Cc1ccc2c(ccc3c4ccc5ccccc5c4c(-c4ccccc4)n[n+]23)c1 |
CHEMBL14896 | COc1ccc2c(c1)OCCC2CN1CCC2(CC1)C(=O)NCN2c1ccccc1 |
CHEMBL15099 | CCOCc1cc(C(CC)C(CC)c2ccc(O)c(COCC)c2)ccc1O |
CHEMBL15100 | N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O |
CHEMBL15101 | Clc1ccc2c(NCCCCCCCN3CCCCC3)ccnc2c1 |
CHEMBL15102 | C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(F)cc32)C[C@@H](C)N1 |
CHEMBL15103 | CC1CCC(=NNc2ccccc2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL15104 | CCc1cc(C(CC)C(CC)c2ccc(O)c(CC)c2)ccc1O |
CHEMBL15121 | C=C(c1cc(C)cc(C)c1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15122 | O=C(O)c1cccc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)c1 |
CHEMBL15123 | CC(=O)c1ccccc1N/N=C1\CCC(C)n2c1ncc(C(=O)O)c2=O |
CHEMBL15200 | COc1ccc2ncccc2c1 |
CHEMBL15201 | Cc1cc2c(s1)CCC(CN[C@H]1CC[C@@H](Oc3ccccc3)[C@H]1O)C2=O |
CHEMBL15140 | CC1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C(C)CN1.O=C(O)CC(=O)O |
CHEMBL15141 | CCCCc1nc2ccc(C(O)CC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
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