chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4295143 | Cc1c(C(=O)/C=C/c2ccc3ccccc3c2)cc2cccn2c1C(=O)c1ccccc1 |
CHEMBL4295144 | COc1cc2oc(C(=O)NCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC |
CHEMBL4295145 | CCCCn1cc(CCNC(=O)[C@H](O)C(C)(C)CO)nn1 |
CHEMBL4295146 | CC1=C(C(=O)OCc2cccnc2)C(c2ccc(Cl)cc2)C2=C(CCCC2=O)N1 |
CHEMBL4295147 | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)C2=CC3=C4CCCC4=C4C=C(S[C@]4(C)[C@@]3(C)S2)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O |
CHEMBL4295222 | O=S(=O)(c1ccc2c(c1)OCO2)N(CCc1ccccn1)Cc1ccccc1 |
CHEMBL4295223 | O=C1CC(c2ccccc2O)Oc2cc(O)ccc21 |
CHEMBL4295224 | CC(=O)Nc1ccc(-c2nc(Nc3cccc(OCCCCCCC(=O)NO)c3)ncc2C)cc1 |
CHEMBL4295225 | COc1ccc(-c2nc(N)nc(-c3ccc(OC)cc3)c2C)cc1 |
CHEMBL4297299 | O=C(Cc1ccc(-c2ccc(N3CCOCC3)cc2)cn1)NCc1cccc(F)c1 |
CHEMBL4297303 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCC[C@H]1CCCCCn1c(nc3cc(OC)ccc3c1=O)O2)C(=O)NS(=O)(=O)C1(C)CC1 |
CHEMBL4297304 | COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C/CCCCC[C@H](NC(=O)O[C@@H]4CCC[C@H]4CCCCC3)C(=O)N2C1 |
CHEMBL4297305 | Nc1ncnc2c1ncn2CCNCCCCCO |
CHEMBL4297307 | N=C1N(O)[C@@H](COC(N)=O)[C@@H]2N=C(N)N[C@]23N1CCC3(O)O |
CHEMBL4297309 | CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1.O=P(O)(O)O |
CHEMBL4297497 | NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F |
CHEMBL4297498 | FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccncc4c3)CC2)c1 |
CHEMBL4297499 | CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@@H](C)[C@@H]1OC(=O)C(C)C |
CHEMBL4293927 | Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1 |
CHEMBL4293928 | CCCCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 |
CHEMBL4293929 | Cc1cc(=O)c(O)c(C(O)c2ccccc2Br)o1 |
CHEMBL4293930 | CC12CC3CC(C)(C1)CC(C(=O)Nc1nc4ccc(OC(F)(F)F)cc4s1)(C3)C2 |
CHEMBL4294003 | Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4294004 | COc1cccc(COc2c(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4294005 | N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2cc(CN3CCCC3)ccc12 |
CHEMBL4294006 | C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3ccc(F)cc32)n1 |
CHEMBL4294007 | Cn1c(COP(=O)(NCCC[N+](C)(C)Cc2ccccc2)N(CCCl)CCCl)cnc1[N+](=O)[O-].[I-] |
CHEMBL4294085 | O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cnc(-c2ccc(-c3ccccc3)cc2)c1 |
CHEMBL4294086 | O=C(c1ccccc1)N1CCC[C@H](n2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)C1 |
CHEMBL4294087 | CC(Oc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1)c1ccccc1 |
CHEMBL4294172 | O=c1cc(Cc2ccc(-c3ccc(Cl)cc3Cl)cc2)[nH]c(=O)n1O |
CHEMBL4294173 | CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCOCC1 |
CHEMBL4294174 | COc1cc(C(=O)N[C@@H]2CCCc3ccc(-c4cn5c(n4)CCC5)cc32)ccc1C |
CHEMBL4294175 | CCCN(C(=O)Nc1ccccc1F)C1CCc2nc(NCc3ccc(C(=O)O)cc3)sc2C1 |
CHEMBL4294268 | CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1 |
CHEMBL4294269 | O=C(N1CCOCC1)N1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL4294270 | CC1(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CCC1 |
CHEMBL4294271 | ClC1=C(Cn2cncn2)CSc2ccc(Cl)cc21 |
CHEMBL4294356 | CC(C)(C)n1nnnc1C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1 |
CHEMBL4294357 | CCCCN1CN(CC(=O)OCC)CSC1=S |
CHEMBL4294358 | CCOc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1 |
CHEMBL4294359 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1)c1ccccc1 |
CHEMBL4294446 | CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccc(C)c(C)c3)cc(=O)c2c1 |
CHEMBL4294447 | CC(C)=CCC1=C(OCc2cn(-c3cccnc3)nn2)C(=O)c2ccccc2C1=O |
CHEMBL4294448 | COc1ccc(/C=N/NC(=O)COC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@H]2C2=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1 |
CHEMBL4294449 | CC(C)SC(=S)NCCCC[S+](C)[O-] |
CHEMBL4294450 | CCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O |
CHEMBL4294537 | CCCCCCC(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2CC(C)C |
CHEMBL4294538 | C=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)C(=O)OCC |
CHEMBL4294539 | COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc([N+](=O)[O-])c1O |
CHEMBL4294540 | Oc1ccc2cc1Oc1ccc(cc1)CCc1cccc(OCCN3CCCC3)c1-c1ccc(cc1O)CC2 |
CHEMBL4294541 | CCOC(=O)C(C(=O)OCC)=C1SCC(=O)N1c1ccccc1F |
CHEMBL4294625 | CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)c3)c(OCCO)cc21 |
CHEMBL4294626 | C[C@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cncc(C(F)F)n2)n1)C(F)(F)F |
CHEMBL4294627 | O=C(O)C(Br)C12CC3CC(CC(O)(C3)C1)C2 |
CHEMBL4294628 | CCOc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1 |
CHEMBL4294629 | CN(C)c1ccc(CCNC(=O)NCCCc2ccccc2)cc1 |
CHEMBL4294714 | CCC1Cc2cc(OCC(F)F)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4294715 | CC[C@H](C)C(=O)O[C@@H](C)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C |
CHEMBL4294716 | Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4cccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)c4)nn3)cc2)c(O)c1 |
CHEMBL4294717 | COc1ccc(CCN(C)C(=O)N(C)C(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1 |
CHEMBL4294718 | CC(NC(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)c(Cl)c3)cc2)c1)c1ccccc1 |
CHEMBL4294719 | O=C(Nc1ccccc1)c1cc(Oc2ccc(/C=C/c3ccccn3)cc2)ccn1 |
CHEMBL4294720 | O=C(N/N=C/c1c(F)cccc1F)c1nsc2ccccc12 |
CHEMBL4294794 | CN(Cc1ccccc1)C(=O)c1nc(Cc2ccccc2C(F)(F)F)n(C)c(=O)c1O |
CHEMBL4294795 | COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OCc3cn(Cc4ccc(Cl)cc4)nn3)c(OC)c2)cc1OC |
CHEMBL4294796 | CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S |
CHEMBL4294797 | O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 |
CHEMBL4294798 | CCNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2 |
CHEMBL4294879 | C[C@@H]1CCCCCCCCC[C@H](O)C(=O)C[C@@H](SC[C@@H](O)C(=O)O)C(=O)O1 |
CHEMBL4294880 | CCCCCOC(=O)CC[C@H](NP1(=O)COC(Cn2cnc3c(N)ncnc32)CO1)C(=O)OCCCCC |
CHEMBL4294881 | O=C(NCc1ccc(F)cc1)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3C(F)(F)F)CC2)nn1 |
CHEMBL4294882 | Brc1ccc2nc(N3CCOCC3)c3nnnn3c2c1 |
CHEMBL4294883 | COc1cc(CN(CCO)Cc2ccc(O)c(OC)c2)ccc1O |
CHEMBL4294884 | O=C(NS(=O)(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)c1ccc(Cl)s1 |
CHEMBL4294974 | OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccccc4)ncnc32)[C@@H](O)[C@@H]1O |
CHEMBL4294975 | CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cccc(Cl)c3O2)cc1 |
CHEMBL4294976 | CCOc1ccccc1CNc1nc(C)nc2[nH]cc(-c3ccnc(N)c3)c12 |
CHEMBL4294977 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4cccc(CCCO)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C |
CHEMBL4294978 | COc1cc(Br)cc2c1OC(N)=C(C#N)C2CC(=O)c1ccc(Cl)cc1 |
CHEMBL4295063 | COc1cc(C(=O)c2cnn(-c3cccc(Cl)c3C)c2N)cc(OC)c1OC |
CHEMBL4295064 | CCC(C)CCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C |
CHEMBL4295065 | c1ccc(-c2ccc(N3CCc4c([nH]c5ccccc45)C3c3cc4ccccc4o3)nc2)nc1 |
CHEMBL4295066 | CC(=O)n1nc(N)c(Br)c1C |
CHEMBL4295067 | Cc1cc(C#Cc2cccnc2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1 |
CHEMBL4295068 | Cc1c(C)c2c(c(C)c1OCc1ccc(-c3ccccc3C(=O)O)cc1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 |
CHEMBL4295148 | C#Cc1ccc([C@H](C)NC(=O)N(C)C2CCN(C3CCc4cc(C)ccc43)CC2)c(Cl)c1Cl |
CHEMBL4295149 | COC1CCCc2nc(Nc3cccc(F)c3)sc21 |
CHEMBL4295150 | CCOc1ccc(Nc2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1 |
CHEMBL4295151 | COc1cc2c(=O)n(C3CCCCC3)c3c4cc[nH]c4ncc3c2cc1OC |
CHEMBL4295226 | Clc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1 |
CHEMBL4295227 | Cc1ccc(NC(=O)c2cc(=O)c3cc(/C=C/C(=O)O)ccc3o2)cc1C |
CHEMBL4295228 | C/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O)CC/C=C(\C)CC[C@H](O)C(C)(C)O |
CHEMBL4295229 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=O)[C@H]1NC(C)=O |
CHEMBL4297311 | COc1cc(Cl)ccc1[C@H]1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(C)=O |
CHEMBL4297314 | C1COCN1 |
CHEMBL4297316 | CCC[C@@H](C)C[C@H](CN)CC(=O)O |
CHEMBL4297317 | C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1 |
CHEMBL4297318 | COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1 |
CHEMBL4297500 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC/C(=N\O)[C@](C)(CCCO)[C@H]3CC[C@@]21C |
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