chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4291213 | CN(c1ccc(-c2ccc(-n3cc(CO)cn3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1 |
CHEMBL4291288 | O=c1[nH]c2ccccc2[nH]/c1=N/N=C/[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |
CHEMBL4291289 | Nc1sc2ccc(Br)cc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4291290 | C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCCCNC(=O)O[C@@H]1CC/C=C/CCC1)NC2=O |
CHEMBL4291291 | O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)oc2cc(F)ccc12 |
CHEMBL4291292 | COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(-c3ccc4c(c3)OCO4)nn2)cc1 |
CHEMBL4291293 | COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Br)cc3)on2)cc1OC |
CHEMBL4291294 | N#Cc1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2ccccc2oc1=O |
CHEMBL4291371 | CC1Cc2cc(N(C)C)ccc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4291372 | COc1ccc2oc(C(=O)NCCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1 |
CHEMBL4291373 | Cc1cc(C)c2c(c1)C(=NNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)N2 |
CHEMBL4291374 | COc1ccc(CCNC(=O)NC(=O)c2ccc(C(O)c3ccccc3)cc2)cc1 |
CHEMBL4291454 | N#Cc1ccc(Nc2nccc(/C(=N\N)c3ccc4ccccc4c3)n2)cc1 |
CHEMBL4291455 | Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O |
CHEMBL4291456 | COC(=O)Nc1nc2ccc(OCc3nnc(S)n3-c3ccc(C)cc3)cc2s1 |
CHEMBL4291457 | COc1ccc(C2SCC[C@@H](CCCCC(=O)O[C@H](CC=C(C)C)C3=CC(=O)c4c(O)ccc(O)c4C3=O)S2)cc1 |
CHEMBL4291458 | Nc1nc(OCc2cccc(OC(F)F)c2)c2nn[nH]c2n1 |
CHEMBL4291539 | COc1cc(-n2c(C)ccc2-c2cc(OC)c(OC)c(OC)c2)ccc1N |
CHEMBL4291540 | CCCCCCC#Cc1cncc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]2Cc3cn(nn3)CCO[C@@H]3C[C@@H]4OB(O[C@@H]4C3)[C@H](C)NC2=O)[C@@H](C)O)c1 |
CHEMBL4291541 | CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21 |
CHEMBL4291542 | CCC(C)CCC[C@H](C(=O)OC)[C@@H](O)c1cccc2nc3c(C(=O)OC)cccc3nc12 |
CHEMBL4291618 | COc1ccc(CCNC(=O)C(=O)NC2CC2)cc1 |
CHEMBL4291619 | CC(C)(CNCCCO)[C@@H](O)C(=O)NCCC(=O)O |
CHEMBL4291620 | Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(OC3CC3)cc2)C1 |
CHEMBL4291621 | O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12 |
CHEMBL4291622 | O=C(CN1CCc2c([nH]c3ccccc23)C1c1ccccc1)c1ccccc1 |
CHEMBL4291623 | C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CN2C(=O)SC(=C(C)C)C2=O)nn1 |
CHEMBL4291707 | O=C(COc1ccc(Br)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1 |
CHEMBL4291708 | CC(F)(F)c1cncc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)n1 |
CHEMBL4291709 | Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 |
CHEMBL4291710 | FC(F)(F)c1cc(Nc2nc(NCC3CC3)nc(-n3ccc(C(F)(F)F)n3)n2)ccn1 |
CHEMBL4291793 | CCNc1cc(-c2ccc(NC(=O)Nc3c(C)cccc3C)cc2C(F)(F)F)ccn1 |
CHEMBL4291794 | Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)CC(C)C)CC1)cn2C |
CHEMBL4291795 | OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c3c(c2O)CCO3)[C@H](O)[C@@H](O)[C@@H]1F |
CHEMBL4291796 | C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCCn1cc(CSc2ncccn2)nn1 |
CHEMBL4291870 | NC(=O)/C(=C\c1cccc2cnccc12)c1c[nH]c2ccccc12 |
CHEMBL4291871 | Cc1cc(=O)c(O)c(C(O)c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc2)o1 |
CHEMBL4291872 | CCOc1cccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)c1 |
CHEMBL4291873 | CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1 |
CHEMBL4291874 | Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1 |
CHEMBL4291875 | CC(=O)O[C@H]1[C@@H](O)/C(C)=C/[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@@H](OC(C)=O)[C@@H](C)/C=C/C(C)(C)[C@@H]1OC(C)=O |
CHEMBL4291958 | COc1ccc(N(C)c2nc(C)nc3ccn(C(C)C)c23)cc1.Cl |
CHEMBL4291959 | CC(C)NC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(F)c4)ncnc32)[C@H](O)[C@@H]1O |
CHEMBL4291960 | Nc1cc(NC(=O)CN2CCCCC2)c2oc(-c3ccco3)nc2c1 |
CHEMBL4291961 | COc1cc(O)c2c(c1)C(=O)C(C)=CC2=O |
CHEMBL4292048 | CC(C)(C)CC(C)(C)NC(=O)Nc1nccnc1OCc1ccc(Cl)cc1 |
CHEMBL4292049 | Clc1ccc(COc2cncc(-c3ccc(CN4CCCC4)s3)c2)c(Cl)c1 |
CHEMBL4292050 | COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)/C=C/c3cc(F)cc(F)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O |
CHEMBL4292051 | FC(F)(F)Oc1ccc(Oc2ccc(CN3CCC4(CCCCO4)CC3)cc2)cc1 |
CHEMBL4292052 | CC1CC(C)CC(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)C1 |
CHEMBL4292053 | 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(Br)cc4)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4292128 | CC(=O)NCCc1ccc(OC2CCC(OCc3cccc(Cl)c3)CC2)cc1-c1cccc(F)c1 |
CHEMBL4292129 | CN(C)CCOC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F |
CHEMBL4292130 | CCCN(C(=O)Nc1ccc(OC)cc1)C1CCc2nc(NCc3ccc(C(=O)O)cc3)sc2C1 |
CHEMBL4292131 | CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)OCCO2.Cl |
CHEMBL4292212 | Cc1cc(=O)c(O)c(C(O)c2ccc(/C=C/c3ccccc3)cc2)o1 |
CHEMBL4292213 | COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)C(C=O)=C[C@@](C)(COS(C)(=O)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
CHEMBL4292214 | Fc1cccc(CNc2nc(NCCc3ccccc3)nc(Oc3c(F)c(F)c(F)c(F)c3F)n2)c1 |
CHEMBL4292215 | C=CCNc1[nH]nc2nnn(-c3ccc(OCC)cc3)c(=O)c12 |
CHEMBL4292216 | Cc1cc(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1 |
CHEMBL4292217 | CC(C)=CCn1cc(-c2ccccc2)nn1 |
CHEMBL4292218 | COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCCCCC(=O)NO |
CHEMBL4292314 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CC2CCC1O2 |
CHEMBL4292315 | COc1cccc(-n2nnc(-c3nnc(-c4cccs4)o3)c2N)c1 |
CHEMBL4292316 | N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(Cl)cc1 |
CHEMBL4292317 | CCCC[C@H](NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |
CHEMBL4292318 | COc1cc(C)ccc1COC1CCC(Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)CC1 |
CHEMBL4292319 | CC12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C6OC6(C)C(OC(=O)CC(=O)O)C4(C)O5)c(O)c3C(=O)C1=C(O)C1OC1(C)C2O |
CHEMBL4292320 | CS(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(-c3ncnc4[nH]ccc34)ccc21 |
CHEMBL4292396 | COc1cccc2c1C(Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2 |
CHEMBL4292397 | CCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O |
CHEMBL4292398 | CC(C)=CCC/C(C)=C/COc1cc(O)c(Cl)c(C)c1C=O |
CHEMBL4292399 | Cl.Cl.Nc1ccc(O)c(Cn2cccn2)c1 |
CHEMBL4292400 | CCCCNc1nc(N)nc2c1CN(C(=O)CC)CC2 |
CHEMBL4292484 | CC1CCC(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)CC1 |
CHEMBL4292485 | CCCNc1nn2c(=O)cc(C(F)(F)F)nc2s1 |
CHEMBL4292486 | CN1CCN(c2nc(N)nc(-c3ccncc3)n2)CC1 |
CHEMBL4292487 | Nc1sc2ccccc2c1Nc1cccc(F)c1 |
CHEMBL4292488 | O=c1cc(/C=C/c2ccc(Cl)cc2)occ1O |
CHEMBL4292566 | CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cccc2ccccc12 |
CHEMBL4292567 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N4CCCS4(=O)=O)cn23)CC1 |
CHEMBL4292568 | COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)c(OC(=O)c2ccccc2OC(C)=O)c1 |
CHEMBL4292569 | CCOC(=O)/C=C/c1ccc(OC)c(OC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@@H](N)CCSC)C(C)(C)[C@@H]6CC[C@]54C)[C@H]3C2)c1.Cl |
CHEMBL4292658 | COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)c2ccc(OC)cc2)cc1 |
CHEMBL4292659 | CCOC(=O)c1sc(-c2ccc(C)cc2)cc1Nc1cc(OC)c(OC)c(OC)c1 |
CHEMBL4292660 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3CC4(CCC4)C3)cc2)cc1 |
CHEMBL4292661 | O=C(NN1C(=O)CSC1c1c(F)cccc1Cl)c1nsc2ccccc12 |
CHEMBL4292738 | CC1(C)CCc2cccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)c2O1 |
CHEMBL4292739 | CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1 |
CHEMBL4292740 | CCOC(=O)c1c(-c2ccccc2Br)oc2ccc(O)cc12 |
CHEMBL4292741 | CCCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL4292816 | CC(=O)Nc1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 |
CHEMBL4292818 | Oc1cc2c(cc1O)[C@@H](Cc1ccccc1)NCC2 |
CHEMBL4292819 | O=C(c1ccccn1)C(Cl)Cl |
CHEMBL4292820 | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)c1cccc(NC(=O)c2ccc(F)cc2)c1 |
CHEMBL4292821 | O=[N+]([O-])c1ccc(-c2cc3c(NCCc4ccccc4)ncnc3s2)cc1 |
CHEMBL4292822 | COc1ccccc1CCNC(=O)C(=O)Nc1ccc(Cl)cc1 |
CHEMBL4292896 | CNS(=O)(=O)Nc1nnc2cc(OCC3CCCCC3)c(C3CC3)cn12 |
CHEMBL4292897 | CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccccc2)C1=O |
CHEMBL4292898 | O=C1/C(=C/c2cccc(Cl)c2)NS(=O)(=O)c2ccccc21 |
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