chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4289535 | Cn1c(COP(=O)(NCC[N+](C)(C)Cc2ccccc2)N(CCCl)CCCl)cnc1[N+](=O)[O-].[I-] |
CHEMBL4289536 | COc1cc(/C=C/c2cc(=O)c(O)co2)cc(OC)c1 |
CHEMBL4289620 | CN(Cc1cccnc1)C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1 |
CHEMBL4289621 | COc1cccc(-n2c(CCn3cccn3)n[nH]c2=O)c1 |
CHEMBL4289622 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(F)cc3)cc2)cc1 |
CHEMBL4289623 | COc1ccc([C@H]2[C@@H](C)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1NCc1ccccc1 |
CHEMBL4289716 | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCCCN2CCCCC2)CC[C@H]1C |
CHEMBL4289717 | CC(Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F |
CHEMBL4289718 | O=C(Nc1ccc(C(F)(F)F)cn1)c1cccc2ccc(CO)nc12 |
CHEMBL4289719 | CN(C)CCCCOC(=O)Nc1ccc(Cn2nc(-c3cccc(C(F)(F)F)c3)c3ccccc3c2=O)cc1 |
CHEMBL4289720 | CN(C)C(=N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4289721 | COc1ccc(-c2cc(/C=C/C(=O)c3ccccc3)nc3cc(-c4ccccc4)nn23)cc1OC |
CHEMBL4289804 | CC(O)c1ccc(-n2cnc3c(N)ncnc32)cc1 |
CHEMBL4289805 | COc1ccc(CCNC(=O)C(=O)Nc2ccc(Br)cn2)cc1 |
CHEMBL4289806 | C=C1CC[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC |
CHEMBL4289807 | 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)NS(=O)(=O)c6ccc(F)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
CHEMBL4289808 | O=c1[nH]c2ccccc2[nH]/c1=N/N=C/[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
CHEMBL4289809 | CN(C/C=C/c1ccc(F)cc1)Cc1ccc2c(c1)OCCO2.Cl |
CHEMBL4289810 | Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)cc1NC(=O)C1(c2ccnc(NCCN3CCN(C)CC3)n2)CC1 |
CHEMBL4289891 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc2cn[nH]c2c1 |
CHEMBL4289892 | COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4cccc(C)c4)CC3)c2cc1OC |
CHEMBL4289893 | N#CCC(=O)N1CCC(Oc2ncnc3[nH]ccc23)CC1 |
CHEMBL4289894 | COc1cc(C(=O)c2c[nH]c3cc(-c4ccsc4)ccc23)cc(OC)c1OC |
CHEMBL4289895 | CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(Cc2ccc(N(C)C)cc2)CCCC1 |
CHEMBL4289980 | NC(=O)c1ccc(OCc2cccc3ccccc23)cc1 |
CHEMBL4289981 | CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccccc3)cc(=O)c2c1 |
CHEMBL4289982 | C=C(C)[C@@H]1CC=C(Cn2cc(COc3ccc(C4NC(=O)NC5=C4C(=O)CC(C)(C)C5)cc3)nn2)CC1 |
CHEMBL4289983 | CCCC[C@H](NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |
CHEMBL4289984 | C[C@@H]1CC[C@]2(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O |
CHEMBL4289985 | CC(=O)NCCc1ccc(OC2CCC(OCc3ccc(C)cc3)CC2)cc1-c1cccc(F)c1 |
CHEMBL4290066 | C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)NC(C)(C)C)cc3)n2)C1 |
CHEMBL4290067 | CCCCCNC(=N)c1ccc(CN2CCN(Cc3ccc(C(=N)NCCCCC)cc3)CC2)cc1.Cl.Cl.Cl.Cl |
CHEMBL4290068 | O=C(O)Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(CC(=O)O)c4)cc3)cc2)c1 |
CHEMBL4290069 | O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2OCc2ccc(F)cc2)c1 |
CHEMBL4290070 | Cc1cn(-c2ccc3n(c2=O)CCN(CC2=CC(C)(C)Oc4ccc(Cl)cc42)C3=O)cn1 |
CHEMBL4290071 | CCCONC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 |
CHEMBL4290157 | CN([C@H](CC(=O)O)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4290158 | COc1cc(S(=O)(=O)/C=C/c2ccc(N(C)C)cc2)cc(OC)c1OC |
CHEMBL4290159 | CCOP(=O)(OCC)C(Nc1ccc(C(F)(F)F)cc1)c1cc2ccccc2[nH]c1=O |
CHEMBL4290160 | N#Cc1ccc(Sc2ccc(C(N)=O)cc2)cc1 |
CHEMBL4290161 | Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCCNC(=O)N2CCN(C)CC2)cc1 |
CHEMBL4290162 | C[C@@H](Nc1nc(Nc2ccnc(-c3ccc(Cl)cc3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F |
CHEMBL4290163 | O=C(O)c1ccnc(-c2cn(CCN3Cc4ccc(F)cc4C3)cn2)c1 |
CHEMBL4290244 | CN(C(=O)CCC(=O)N(C)c1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1.Cl.Cl |
CHEMBL4290245 | NC1=NC2(CCCCC2)NC(Nc2cccc(I)c2)=N1 |
CHEMBL4290246 | Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CC2)cn1 |
CHEMBL4290247 | O=C(Cc1ccc(F)cc1)Nc1cncc(-c2cc(-c3cccnc3)cs2)c1 |
CHEMBL4290328 | NS(=O)(=O)c1ccc(O)c(NC(=O)NC2CCCC2)c1 |
CHEMBL4290329 | C#CCCCOc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1 |
CHEMBL4290330 | O=C(NC(=[Se])Nc1ccc([Se][Se]c2ccc(NC(=[Se])NC(=O)c3ccc(Cl)s3)cc2)cc1)c1ccc(Cl)s1 |
CHEMBL4290331 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](... |
CHEMBL4290332 | OC(c1c(-c2ccc(Cl)cc2)nc2ccc(-c3ccccc3)cn12)C1CCCN1 |
CHEMBL4290333 | CC(=O)N1N=C(c2ccc(O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)cc2)CC1c1ccc(Br)cc1 |
CHEMBL4290334 | O[C@H]1[C@@H]2O[C@H]3O[C@H](Cn4cc(CNCCc5ccccc5)nn4)[C@@H](O[C@H]4O[C@H](Cn5cc(CNCCc6ccccc6)nn5)[C@@H](O[C@H]5O[C@H](Cn6cc(CNCCc7ccccc7)nn6)[C@@H](O[C@H]6O[C@H](Cn7cc(CNCCc8ccccc8)nn7)[C@@H](O[C@H]7O[C@H](Cn8cc(CNCCc9ccccc9)nn8)[C@@H](O[C@H]8O[C@H](Cn9cc(CNCCc%10ccccc%10)nn9)[C@@H](O[C@@H](O[C@@H]2Cn2cc(CNCCc9ccccc9)nn2... |
CHEMBL4290426 | COc1ccccc1-n1nc(C2CCOC(C)(C)C2)cc1-c1ccc(Cl)cc1 |
CHEMBL4290427 | C(=C/c1ccc(OCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-] |
CHEMBL4290428 | O=c1cc(-c2ccccc2)oc2cc(OCCn3cc(CN(Cc4cn(CCOc5ccc6occ(-c7ccccc7)c(=O)c6c5)nn4)Cc4cn(CCOc5ccc6occ(-c7ccccc7)c(=O)c6c5)nn4)nn3)ccc12 |
CHEMBL4290429 | NCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 |
CHEMBL4290430 | Cn1nc(-c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2F)c2c(N)ncnc21 |
CHEMBL4290431 | COC(=O)Nc1oc2cnccc2c1N(C(=O)OC)c1ccc(F)c(Cl)c1 |
CHEMBL4290432 | N#Cc1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1 |
CHEMBL4290433 | COc1ncc(-c2cnc3nccc(-c4cnn(C)c4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F |
CHEMBL4290511 | COc1cc(Nc2c(N)oc3cnccc23)ccc1Cl |
CHEMBL4290512 | COc1cc(C(=O)Nc2ccnn2C2CCCC2)cc(OC)c1OC |
CHEMBL4290513 | S=C(Nc1ccccc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCCO2 |
CHEMBL4290514 | CN(C)S(=O)(=O)c1ccc(C2CCN(C(=O)NCCc3ccccc3)CC2)cc1 |
CHEMBL4290588 | CCC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4290589 | COc1ccc(-c2cc(CNS(=O)(=O)c3ccc(C)cc3)on2)cc1 |
CHEMBL4290590 | Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3cccc(Cl)c3)C2)cc1 |
CHEMBL4290591 | COc1cc2nc(N3CCN(C)CC3)nc(NC3CCCN(Cc4ccccc4)C3)c2cc1OC |
CHEMBL4290678 | CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cncc(-c3cc(-c4cccnc4)cs3)c2)C1 |
CHEMBL4290679 | N#Cc1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 |
CHEMBL4290680 | Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(C#CC4CC4)c(Cl)c3Cl)CC2)ncn1 |
CHEMBL4290681 | Cn1cnc(-c2cc(C#N)ccn2)c1-c1ccc(Cl)c(OCc2ccccc2)c1 |
CHEMBL4290767 | CCCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL4290768 | COc1c(/C=C/C(=O)O)cc(NS(=O)(=O)c2cccs2)c2c1OCCO2 |
CHEMBL4290769 | Nc1nc(N2CCOCC2)sc1C(=O)/C=C/c1ccccc1 |
CHEMBL4290770 | O=c1cc(Cc2ccc(-c3cc(Cl)cc(C(F)(F)F)c3)cc2)[nH]c(=O)n1O |
CHEMBL4290867 | COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3scnc3c2)C1 |
CHEMBL4290868 | Brc1ccc(-c2cc3ccccc3o2)cc1 |
CHEMBL4290869 | CC(C)(O)CC(=O)NCCc1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c2c1 |
CHEMBL4290870 | CCc1nn(C)c(CO/N=C/c2c(C)nn(C)c2Oc2ccccc2F)c1Cl |
CHEMBL4290871 | Nc1cccc(C(=O)NCCCC(=O)O)c1 |
CHEMBL4290872 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(Cc2ccc(F)cc2)CC1 |
CHEMBL4290958 | COC(=O)[C@H](Cc1ccccc1)n1cc(C2=C[C@]34CC[C@H]5[C@@](C)(CCC[C@@]5(C)C(=O)OC)[C@@H]3CC[C@@]2(C)C4)nn1 |
CHEMBL4290959 | COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Cl)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1 |
CHEMBL4290960 | COC(=O)/C(=C/c1ccc(F)cc1)CCCCP(=O)(O)O |
CHEMBL4290961 | COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3F)cc1)CC2 |
CHEMBL4290962 | Cc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cc1 |
CHEMBL4290963 | COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCN(C)CC3)nc2cc1OCc1ccccc1 |
CHEMBL4290964 | O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(-c3ccc(F)cc3)cc(Cl)cn12 |
CHEMBL4290965 | CCCc1nccc2c(Nc3cccc(C(F)(F)F)c3)c(N)oc12 |
CHEMBL4291051 | CCCc1cn(C/C=C(\C)CCC=C(C)C)nn1 |
CHEMBL4291052 | COc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1 |
CHEMBL4291053 | CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCc3ccc(Cl)cc3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O |
CHEMBL4291054 | O=C(O)CCC(=O)Nc1cc(Nc2cccc(Br)c2)ncn1 |
CHEMBL4291055 | C[C@H](N)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O.O=S(=O)(O)O |
CHEMBL4291056 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cc5c([nH]c6ccccc65)c(-c5cccc(F)c5)n3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC |
CHEMBL4291057 | O=C(O)c1ccnc(-c2cn(Cc3cccc(-c4ccccc4)c3)cn2)c1 |
CHEMBL4291058 | C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)=C2c1ccccc1 |
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