chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4284228 | NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc(F)cc32)cc1 |
CHEMBL4284229 | COc1cccc(-c2noc(-c3ccc(F)c(F)c3)n2)c1 |
CHEMBL4284303 | O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Nc2ccc(F)cc2)C1 |
CHEMBL4284304 | O=C(N/N=C/c1ccc(O)cc1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1 |
CHEMBL4284305 | COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C(C#N)=C[C@@](C)(COS(C)(=O)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
CHEMBL4284306 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O |
CHEMBL4284307 | Cc1cc(C)cc(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)c1 |
CHEMBL4284308 | COCCN1CCN(CCCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc(Br)cc5)cc4)C3=O)cc2)CC1 |
CHEMBL4284309 | Fc1cccc(CNc2nc(NCc3ccccc3)nc(Oc3c(F)c(F)c(F)c(F)c3F)n2)c1 |
CHEMBL4284398 | NS(=O)(=O)C[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1O |
CHEMBL4284399 | COC(=O)c1ccc(Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)c(OC)c1 |
CHEMBL4284400 | COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F |
CHEMBL4284482 | Cc1ccc(-c2nnc(CSc3cc(C)nc(SCc4nnc(-c5ccc(C)cc5)s4)n3)s2)cc1 |
CHEMBL4284483 | CC1=C(C(=O)OC2CCCCC2)C(c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1 |
CHEMBL4284484 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCc6cn(-c7ccc(Cl)cc7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
CHEMBL4284485 | C[C@@]12CC[C@H]3[C@@H]4CCC[C@@H](C(=O)O)[C@H]4CC[C@]3(C[C@H]1CC(=O)CCCCCCCCC(=O)C[C@@H]1C[C@]34CC[C@H]5[C@@](C)(CCC[C@@]5(C)C(=O)O)[C@@H]3CC[C@@]1(C)C4)C2 |
CHEMBL4284486 | Cc1cccc(C)c1-c1cccc(COc2ccc(N3C(=O)CC[C@H]3C(=O)O)cc2)c1 |
CHEMBL4284487 | O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)oc2cc(F)ccc12 |
CHEMBL4284566 | Cc1cccc(C)c1OCCCCNCC(C)O |
CHEMBL4284567 | COc1ccc(C2C(c3ccc(Br)cc3)=NN(c3ccccc3)C2C#N)cc1 |
CHEMBL4284568 | O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)Oc1ccc2ncccc2c1)c1ccccc1 |
CHEMBL4284569 | Cc1c(C(=O)/C=C/c2ccc3c(c2)OCO3)cc2cccn2c1C(=O)c1ccccc1 |
CHEMBL4284570 | O=c1[nH]c2ccc(C3=NN=C(NCc4cccc(Cl)c4)SC3)cc2[nH]1 |
CHEMBL4284652 | Cc1c(CN2CCOCC2)cc(-c2ccc(Cl)cn2)n1-c1ccc(F)cc1 |
CHEMBL4284653 | Nc1oc2cnc(F)cc2c1Nc1ccccc1Cl |
CHEMBL4284654 | CC(C)N1CCC2(CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 |
CHEMBL4284655 | CCCCCc1ccc(C(=O)Nc2ccc3nc(N)n(C)c3c2)cc1.Cl |
CHEMBL4284744 | Fc1ccc(C(Cn2cncn2)OCCCCCCOC(Cn2cncn2)c2ccc(F)cc2F)c(F)c1 |
CHEMBL4284745 | COc1ccc(C2C(C#N)=C(NC(=O)c3ccccc3)Nc3[nH]nc(-c4ccccc4)c32)cc1 |
CHEMBL4284746 | Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCN(c3ncccn3)CC2)cc1 |
CHEMBL4284747 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CNC(=O)COC)c(C3CC3)cc12 |
CHEMBL4284837 | COc1ccc(-c2ccc(O)c(/C(=N/O)c3ccccc3)c2)cc1F |
CHEMBL4284838 | CCN1Cc2cc(OCc3cccnc3)c(OCc3cccnc3)cc2-c2cccc(C)c21 |
CHEMBL4284839 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N... |
CHEMBL4284840 | CCn1c(C(=O)N[C@H](CCC(=O)O)C(=O)O)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4284841 | COc1ccc(C2=C(C#N)C3=NC4=Nc5ccc(S(=O)(=O)N6CCOCC6)cc5C4=NC3C(O)=C2C#N)cc1 |
CHEMBL4284842 | N=C(N)NCCCCCCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O |
CHEMBL4284843 | COC(=O)C[C@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC |
CHEMBL4284844 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)NCCNC(=O)c4ccc(Cl)c(Cl)c4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4284919 | O=C1C(=O)N(CCCCCCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21 |
CHEMBL4284920 | COC1CCCc2nc(Nc3ccc(C(F)(F)F)cc3)sc21 |
CHEMBL4284921 | COc1cccc2cc(C3c4[nH]c5ccccc5c4CCN3c3ccc(-c4ccccn4)cn3)oc12 |
CHEMBL4284922 | Cc1sc(C2CCCN2C(=O)CN(C)C)cc1C(=O)Nc1nccs1 |
CHEMBL4284923 | CO[C@H]1[C@H](O[C@@H]([C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](O)C(C)C)C(=O)O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CNC(C)=O)[C@H]1O |
CHEMBL4284924 | COc1cc(/C(=N\O)c2cnn(-c3ccc(C)cc3)c2)cc(OC)c1OC |
CHEMBL4284999 | COc1ccc2nc(-c3ccc(N/C=C\C(=O)c4ccc(OC)c(F)c4)c(C)c3)sc2c1 |
CHEMBL4285000 | Cc1nc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)c[nH]1 |
CHEMBL4285001 | Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2ccc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)nc2)cc1 |
CHEMBL4285002 | Oc1c(Br)cc(Br)c2cc(Cc3ccccc3)cnc12 |
CHEMBL4285003 | O=C1c2ncccc2C(=O)c2[nH]c(-c3cscn3)nc21 |
CHEMBL4285079 | CCOc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)nn(C(C)(C)C)c2N)cc1 |
CHEMBL4285080 | Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nc(F)ccc3F)n2)c1 |
CHEMBL4285081 | Cc1ccc(C(=O)N2N=C(c3ccccc3)CC2c2cn(C)c3ccccc23)cn1 |
CHEMBL4285082 | COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Br)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1 |
CHEMBL4285083 | C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)n2)C1 |
CHEMBL4285167 | C[C@H](CC(=O)O)CC(=O)c1c([C@H](O)CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12 |
CHEMBL4285168 | CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C |
CHEMBL4285169 | COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] |
CHEMBL4285170 | Cc1cc(-c2nccc3c(Nc4cccc(Cl)c4)c(N)oc23)ccn1 |
CHEMBL4285171 | COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(SC(F)(F)F)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] |
CHEMBL4285254 | CCC/N=C1\S/C(=C\c2ccc(C(=O)O)cc2)C(=O)N1c1ccccc1O |
CHEMBL4285255 | C[C@@]1(c2ccccc2)C[C@H](c2c[nH]c3ccccc23)N(c2ccccc2)O1 |
CHEMBL4285256 | N=C(CCl)NCCCc1nn(CC2CCCC2)c2cc(Cl)c(Cl)c(Cl)c12 |
CHEMBL4285257 | CC(C)N(CCCNC(=O)NC1CCCCC1)C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL4285258 | COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C)[C@H]1Cc1ccccc1 |
CHEMBL4285329 | CCN(CC)CCOc1ccccc1/C=C1\COc2ccccc2C1=O |
CHEMBL4285330 | O=C(O)c1ccnc(-c2cn(CC3CCCO3)cn2)c1 |
CHEMBL4285331 | O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cn1 |
CHEMBL4285332 | COc1cc2c(=O)n(CC(=O)OC(C)(C)C)c3c4cc[nH]c4ncc3c2cc1OC |
CHEMBL4285418 | C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(Sc1ncccn1)C1=CCOC1=O |
CHEMBL4285419 | O=C(c1ccccc1Cl)c1sccc1-c1cccc(C(F)(F)F)c1 |
CHEMBL4285420 | CS(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1 |
CHEMBL4285421 | COC(=O)c1ccc(-c2nc3c([nH]2)C(=O)c2ccccc2C3=O)cc1 |
CHEMBL4285422 | C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CSc1ccc(C)cc1 |
CHEMBL4285423 | O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O |
CHEMBL4285504 | Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CNC2CCOCC2)cc1 |
CHEMBL4285505 | CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N1C(=O)CC1c1cccc(OCc2ccccc2)c1 |
CHEMBL4285506 | Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12 |
CHEMBL4285507 | CC(C)(C)OC(=O)c1ccccc1-c1ccc(Cn2cc(CCOc3ccc(CC4SC(=O)NC4=O)cc3)nn2)cc1 |
CHEMBL4285508 | COc1cc(O)c(-c2cc(-c3c(C)cc(O)c4c(OC)ccc(-c5c(O)cc(OC)c6c5C[C@@H](C)N[C@@H]6C)c34)c(O)c3c(OC)cc(C)cc23)c2c1[C@@H](C)N[C@H](C)C2 |
CHEMBL4285509 | COc1cc(/C=C/C(=O)N2C=CC(=O)CC2)cc(OC)c1OC |
CHEMBL4285510 | C#CCCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1 |
CHEMBL4285511 | CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC#CCNC(=N)N)C(C)C |
CHEMBL4285590 | Nc1nc2oc3cc(F)c(C4=CCCCC4)cc3c(=O)c2cc1C(=O)O |
CHEMBL4285591 | Clc1ccc(-c2nc3cnc(-c4ccccc4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4285592 | COP(=O)(OC)C(C)(C)C/C(C)=N/N=C1\C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)N/N=C(\C)CC(C)(C)P(=O)(OC)OC)[C@@H]2CC[C@@]1(C)C3 |
CHEMBL4285593 | Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3c4ccccc4-c4sc(C(=O)Nc5c(F)cccc5F)cc4C[C@@H]3C)cc2)c1 |
CHEMBL4285594 | O=C(O)C#Cc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1 |
CHEMBL4285669 | Clc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCn3ncnc3C2)cc1 |
CHEMBL4285670 | C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)NCc1ccc(F)cc1 |
CHEMBL4285671 | O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccccc1 |
CHEMBL4285672 | COC1CCS(=O)(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1 |
CHEMBL4285673 | CC(=O)/C=C/c1cnc(C)c2c1COC1(CCCC1)O2 |
CHEMBL4285753 | N#Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(CN4CCOCC4)n3c2)c1 |
CHEMBL4285754 | O=c1ccc2ccc(OCCCCCCCCCCBr)cc2o1 |
CHEMBL4285755 | Cc1cc(C)cc(Nc2cc(NC3CC3)c3ncc(C(N)=O)n3n2)c1 |
CHEMBL4285756 | O=[N+]([O-])/C=C\c1cccs1 |
CHEMBL4285757 | CCCCCCCC(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C(C=O)=C3C=C(C)OC=C3[C@H]12 |
CHEMBL4285844 | CCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O |
CHEMBL4285845 | CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C4CCOCC4)CC3)n2c1)S(C)(=O)=O |
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