chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4286161 | CN(CCc1cnn(-c2cc(C(=O)NC#N)ccn2)c1)Cc1ccc(F)cc1 |
CHEMBL4286162 | O=C(Nc1ccc(Cl)cc1)c1cc(Oc2ccc(/C=C/c3ccccn3)cc2)ccn1 |
CHEMBL4286163 | Fc1ccccc1CN[C@H]1C[C@@H]1c1ccccc1 |
CHEMBL4286164 | Cc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)on1 |
CHEMBL4286258 | CC(C)(O)CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O |
CHEMBL4286259 | COc1cc(C2CC(c3c(C)[n+]([O-])c4ccccc4[n+]3[O-])=NN2)ccc1O |
CHEMBL4286260 | Cc1cc(F)ccc1-c1ncnc2c1cnn2CCN1CCCCC1 |
CHEMBL4286261 | COc1cc(C2C(C(=O)OCc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC |
CHEMBL4286350 | CC(C)c1ccc(NC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 |
CHEMBL4286351 | CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)O)cc3)nc1-2 |
CHEMBL4286352 | O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(Cl)cc1Cl |
CHEMBL4286353 | Fc1cccc2c1CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 |
CHEMBL4286437 | CC[C@H]1CCC[C@H](OC(=O)CN2CC[N+](C)(C)CC2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1.[I-] |
CHEMBL4286438 | O=C1C(=O)c2ccccc2C2=C1CC(c1cn(-c3ccc(Cl)cc3)nn1)O2 |
CHEMBL4286439 | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C/C(=C\c6ccccc6)C(=O)[C@](C)(C(=O)OCc6ccccc6)[C@@H]5CC[C@]43C)[C@H]12 |
CHEMBL4286440 | CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5cn(-c6ccc(C#N)cc6)nn5)CC[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |
CHEMBL4286441 | O=C(O)CNC(=O)Cc1ccc2oc(-c3ccc(NC(=S)Nc4ccc(-c5nc6cc(CC(=O)NCC(=O)O)ccc6o5)cc4F)c(F)c3)nc2c1 |
CHEMBL4286442 | C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C[C@H](CO)[C@@H]2O |
CHEMBL4286443 | Cc1cccc(C(=O)n2nc(C)cc2C)c1 |
CHEMBL4286536 | COc1nc(Nc2ccccc2)nc([N+]23CC[N+](CCCl)(CC2)CC3)n1 |
CHEMBL4286537 | COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCCN2CCCCC2)cc1OC |
CHEMBL4286538 | FC1(F)CC[C@H](Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)C1 |
CHEMBL4286611 | CC(=O)Nc1ccc(-n2cc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)nn2)cc1 |
CHEMBL4286612 | NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)cc3)no2)c1F |
CHEMBL4286613 | C#CCCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1 |
CHEMBL4286614 | CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)cn2)CC1 |
CHEMBL4286698 | Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1 |
CHEMBL4286699 | O=c1cc(-c2ccc(OCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12 |
CHEMBL4286700 | O=C(O)c1ccc(N2C(=O)/C(=C/c3ccc(Cl)cc3Cl)SC2=S)cc1 |
CHEMBL4286701 | CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4C5CCC4CC5)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
CHEMBL4286702 | Cc1ccc2sc(N)c(Nc3ccc(F)c(Cl)c3)c2c1 |
CHEMBL4286703 | Oc1ccc(-c2cnc3ncc(-c4ccc(O)cc4)cc3c2)cc1 |
CHEMBL4286704 | CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@@]2(OC(C)=O)[C@H]3[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C2(C)C |
CHEMBL4286781 | COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(CO)OC2=O)cc1 |
CHEMBL4286782 | Cc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C |
CHEMBL4286783 | Cn1c(=O)n(Cc2cn[nH]c2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4286784 | CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C |
CHEMBL4286853 | O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1ccc(-c2ccc(-c3ccccc3)cc2)n1 |
CHEMBL4286854 | Cc1c(C(=O)OCc2cccc3ccccc23)[nH]c2cccc(OC3CCNCC3)c12.Cl |
CHEMBL4286855 | C=CC(=O)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(C(O)C=C)ccc2O)c1 |
CHEMBL4286938 | Cc1cc(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1 |
CHEMBL4286939 | COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2C)c2ccccc12 |
CHEMBL4286940 | Cc1nc2ccccc2c(-c2ccc(F)cc2)c1C(OC(C)(C)C)C(=O)O |
CHEMBL4287025 | COc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)cc2)c(OC)c1OC |
CHEMBL4287026 | N#CCCN(Cc1ccco1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 |
CHEMBL4287027 | C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1Cl)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4287028 | O=C(CCCCCn1cc(-c2ccc(C(=O)NCCNc3nonc3/C(=N/O)Nc3ccc(F)c(Br)c3)cc2)nn1)NO |
CHEMBL4287029 | O=c1ccc2c(C(CO)NCCCCc3ccccc3)ccc(O)c2[nH]1 |
CHEMBL4287108 | CCCSC(=S)c1c(-c2ccc(C(F)(F)F)cc2)nn(-c2ccccc2)c1O |
CHEMBL4287109 | CCCCCCCCCC(C)C1OCc2c(/C=C/C(C)=O)cnc(C)c2O1 |
CHEMBL4287110 | Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CC(=O)C[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O |
CHEMBL4287111 | O=C1CCCc2nc3c(c(-c4ncc[nH]4)c21)C(=O)c1ccccc1-3 |
CHEMBL4287112 | COc1ccc(CN(CC(=O)N(CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CN(Cc2ccc(C)cc2)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(N)=O)Cc2ccc(C)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1 |
CHEMBL4287113 | COc1ccc(CCNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 |
CHEMBL4287114 | C=C1[C@H](OC(=O)/C=C/c2ccccc2)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 |
CHEMBL4287195 | Fc1cccc(COc2ccc(Nc3ncnc4cc(C#Cc5ccccn5)sc34)cc2Cl)c1 |
CHEMBL4287196 | CCN1CCN(CC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1 |
CHEMBL4287197 | CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2OC)n1 |
CHEMBL4287198 | CCc1ccc(SC(=S)NCCCC[S+](C)[O-])cc1 |
CHEMBL4287199 | CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N(C)[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1 |
CHEMBL4287200 | COCCOC1CCCc2nc(Nc3ccc(C)cc3)sc21 |
CHEMBL4287281 | O=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 |
CHEMBL4287282 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=C)[C@@H]3C[C@H]12 |
CHEMBL4287283 | O=[N+]([O-])c1cc(NC2CCN(Cc3c[nH]c4ccccc34)C2)ccc1CO |
CHEMBL4287284 | CC(C)=CCC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O |
CHEMBL4287285 | COc1ccc(NC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1OC |
CHEMBL4287358 | CC1(C)CC(Oc2ccc(-c3ccc(-n4cccn4)cc3O)nn2)CC(C)(C)N1CC(F)(F)F |
CHEMBL4287359 | CN1CC[C@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@H]2C1=O |
CHEMBL4287360 | CCCN(C(=O)Nc1ccc(C(=O)O)cc1)C1CCc2nc(NCc3ccc(C(=O)O)cc3)sc2C1 |
CHEMBL4287361 | CC(CO[N+](=O)[O-])CC12CC3CC(N)(C1)CC(CC(C)CO[N+](=O)[O-])(C3)C2 |
CHEMBL4287362 | C=C(CCC=C(C)C)C(O)Cc1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)C(C)C)C2=O)c(O)c(C(=O)C(C)C)c1O |
CHEMBL4287363 | O=C1[N-]C(=O)C(Cc2ccc(OCc3cn(Cc4ccc(-c5ccccc5C(=O)[O-])cc4)cn3)cc2)S1.[K+].[K+] |
CHEMBL4287449 | CCOC(=O)CCCNC(=O)c1cc(=O)[nH]c2ccccc12 |
CHEMBL4287450 | Cc1ncc(Cc2csc(CNCc3ccccn3)c2C)c(N)n1 |
CHEMBL4287451 | CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NC(CCC(N)=O)CC(=O)N[C@@... |
CHEMBL4287452 | CCN(c1nc(Nc2ccc(C#N)cc2)nc(Oc2c(C)cc(C)cc2C)n1)N1CCOCC1 |
CHEMBL4287453 | CCOC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)nc1 |
CHEMBL4287527 | O=C(O)CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 |
CHEMBL4287528 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)CCc2ccccc2)[C@H]1NC(C)=O |
CHEMBL4287529 | CCCCN1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1 |
CHEMBL4287530 | [N-]=[N+]=NCCOCCOc1cccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)c1 |
CHEMBL4287619 | COc1ccc(-c2csc(N/N=C/c3ccc(C(F)(F)F)cc3)n2)cc1 |
CHEMBL4287620 | C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccccc3C3NC(=O)NC4=C3C(=O)CC(C)(C)C4)nn2)CC1 |
CHEMBL4287621 | CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C1/NC(=O)/C(=C/c3ccccc3)S1)C2 |
CHEMBL4287622 | C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccc(C4NC(=O)NC(C)=C4C(C)=O)cc3OC)nn2)CC1 |
CHEMBL4287623 | OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL4287624 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CCCNC(C)=O)[C@H](C)[C@@H](O)[C@]1(C)O |
CHEMBL4287625 | COc1ccc(Nc2ncccc2C(=O)/C=C/Nc2ccc3[nH]ccc3c2)cc1 |
CHEMBL4287626 | CCCCSc1nnc(COc2cc(C)c3c(C)cc(=O)oc3c2)o1 |
CHEMBL4287711 | COc1ccc2cc(C(C)C(=O)NN=C3CCCC3)ccc2c1 |
CHEMBL4287712 | FC(F)(F)Cn1cnc(-c2cc3[nH]nnc3cn2)c1 |
CHEMBL4287713 | CN(CC(=O)N(Cc1ccc(C2CCCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4287714 | Cl.Cl.N=C(N)c1ccc(NC(=O)COCC(=O)Nc2ccc(C(=N)N)cc2)cc1 |
CHEMBL4287715 | Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21 |
CHEMBL4287799 | C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1 |
CHEMBL4287800 | O=C1CN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CCN1 |
CHEMBL4287801 | Cc1nc(Nc2ccnc3ccccc23)c(C)c(C)c1O |
CHEMBL4287802 | CCC[C@H](C)Nc1ncc2c(-c3ccc(NC4CCCCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
CHEMBL4287803 | Cc1coc2c3ccc4c(c3c3[nH]c(-c5ccccc5O)nc3c12)CCCC4(C)C |
CHEMBL4287877 | Cc1cc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1 |
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