chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4294220 | O=C(O)[C@H]1[C@H](c2c(Cl)cccc2Cl)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1c(Cl)cccc1Cl |
CHEMBL4294221 | NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3=CCCOC3)cc12 |
CHEMBL4294222 | CC1Cc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc2CN1 |
CHEMBL4294318 | COc1cc(C)c(C(N)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 |
CHEMBL4294319 | CCOC(=O)c1cnc(N2CCN(Cc3ccccc3C#N)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
CHEMBL4294320 | COc1ccccc1/C=C1\C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@](C)(C(=O)OCc2ccccc2)C1=O |
CHEMBL4294321 | O=C(Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)NCB(O)O)ccc6o5)cc4F)c(F)c3)nc2c1)NCB(O)O |
CHEMBL4294322 | CCS(=O)(=O)NC(=O)c1ccc2c(-c3cnc(OCC(C)C)c(Cl)c3)cn(C)c2c1 |
CHEMBL4294323 | COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](N=[N+]=[N-])C[C@@H]12 |
CHEMBL4294407 | N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)CC4)nc(-c4cncc(C(F)(F)F)n4)n3)ccn2)CC1 |
CHEMBL4294408 | Nc1oc2cnccc2c1Nc1ccc(Cl)cc1Cl |
CHEMBL4294409 | O=c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4F)c3)cn12 |
CHEMBL4294410 | Cc1ccc(NC(=O)Nc2ncccc2OCc2ccccc2Cl)cc1 |
CHEMBL4294411 | CCOC(=O)c1ccc(-c2c(-c3cccc(C)n3)nn3c2C(C)C(C)(C)C3)cc1 |
CHEMBL4294495 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCCC[C@H]1c1cccnc1 |
CHEMBL4294496 | COc1nc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(=O)(=O)C2CC2)n1 |
CHEMBL4294497 | COc1ccc(-n2c(SCc3cn(-c4ccccc4)nn3)nc3ccccc3c2=O)cc1 |
CHEMBL4294498 | Cc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3)cc1 |
CHEMBL4294499 | 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(C#CCO)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C |
CHEMBL4294500 | CN(C)Cc1cn(Cc2ccccc2)c2ncc(Br)cc12 |
CHEMBL4294587 | CCCOc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O |
CHEMBL4294588 | O=C1C(=O)N(CCCCCCCCN2C(=O)C(=O)c3cc(Br)ccc32)c2ccc(Br)cc21 |
CHEMBL4294589 | FC1(F)CC[C@@H](Nc2nc(N[C@@H]3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4294590 | O=C(N/N=C/CCC/C=N/NC(=O)c1ccco1)c1ccncc1 |
CHEMBL4294591 | Cc1ccc2c(c1)C(=O)C(=O)N2CCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 |
CHEMBL4294592 | CCOC(=O)C1=C(CSC(=S)N2CCN(c3ccccc3OCC)CC2)N(C)C(=O)NC1c1ccccc1 |
CHEMBL4294676 | COc1ccc(S(=O)(=O)Nc2ccc(C)c(C(=O)O)c2)c2ccccc12 |
CHEMBL4294677 | CN1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O |
CHEMBL4294678 | Fc1ccc(-c2nc(-c3ccccn3)no2)cc1F |
CHEMBL4294679 | COc1cccc(-c2nc3c(s2)-c2ccc([C@H]4CC[C@](N)(CO)C4)cc2CC3)c1 |
CHEMBL4294680 | O=S(=O)(c1cccc2cccnc12)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 |
CHEMBL4294759 | CCOc1ccc(C(N)=O)cc1 |
CHEMBL4294760 | CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N(C)CCN(C)C)cc3)nc1-2 |
CHEMBL4294761 | Cc1c(C(=O)OCc2ccccc2)[nH]c2cccc(OC3CCNCC3)c12.Cl |
CHEMBL4294762 | CCOC(=O)c1c(C)oc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c12 |
CHEMBL4294841 | CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1 |
CHEMBL4294842 | CC(=O)Nc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1-c1ccc(cc1O)CC2 |
CHEMBL4294843 | CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=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)C(=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)N[C@@H](CCC(N)=O)C(=O)N[C@@... |
CHEMBL4294844 | C#Cc1ccc(Nc2c(N)oc3cnccc23)cc1 |
CHEMBL4294845 | O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1cc(-c2ccc(Br)cc2)nn1 |
CHEMBL4294846 | O=c1cc(Sc2cccc3ccccc23)[nH]c(=O)n1O |
CHEMBL4294929 | COCOc1cc(OCc2ccccc2)c2c(=O)cc(-c3ccc(OCCCc4cn(CCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)oc2c1 |
CHEMBL4294930 | CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CC(O)(Cn1cncn1)c1ccc(F)cc1F |
CHEMBL4294931 | Cc1ccc(C)n1-c1ncnc2c1cnn2CCN1CCCCC1 |
CHEMBL4294932 | Cc1cccc(C2=C[C@]34C[C@@H]5C[C@H](O[C@@]5(C)C3)[C@H]4[C@](C)(CCC(=O)Nc3c(O)ccc(C(=O)O)c3O)C2=O)c1 |
CHEMBL4294933 | CS(=O)(=O)O.c1cc(-c2cnco2)nc(-c2ncc(-c3cc(OCCN4CCCCC4)cc(-c4cnc(-c5cccc(-c6cnco6)n5)o4)n3)o2)c1 |
CHEMBL4294934 | Cc1cccc(S(=O)(=O)N(CCC#N)Cc2ccco2)c1 |
CHEMBL4294935 | COc1ccc(-n2cc(C(=O)N[C@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@H]34)OCO5)nn2)cc1OC |
CHEMBL4294936 | O=C(CCCCn1cc(-c2ccc(C(=O)NCCNc3nonc3/C(=N/O)Nc3ccc(F)c(Br)c3)cc2)nn1)NO |
CHEMBL4294937 | O=c1ccc2c(C(CO)NCCCc3ccccc3)ccc(O)c2[nH]1 |
CHEMBL4294938 | O=C(O)CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4295027 | N#Cc1cc(F)cc(C(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)c1 |
CHEMBL4295028 | COc1ccc(C(=O)Nc2ccc(Cl)cc2C(NCC(=O)NN)c2ccccc2)cc1 |
CHEMBL4295029 | CN(C)CCn1cccc1/C=N/NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1 |
CHEMBL4295112 | CCCC1(CC)SC(NC(C)=O)=NN1C(C)=O |
CHEMBL4295113 | C#CCNc1nc(NCCCC2CCN(Cc3ccccc3)CC2)c(C#N)cc1C#N |
CHEMBL4295114 | COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)c2ccccc12 |
CHEMBL4295115 | Cc1ccc(-c2nc3c(s2)-c2ccc([C@H]4CC[C@](N)(CO)C4)cc2CC3)cc1 |
CHEMBL4295192 | CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1cc2cc(C)ccc2[nH]c1=O |
CHEMBL4295193 | O=[N+]([O-])c1cc(NC2CCCN(Cc3c[nH]c4ccccc34)C2)ccc1CO |
CHEMBL4295194 | O=C(O)c1ccc(C(F)F)s1 |
CHEMBL4295195 | CC(C)C(=O)Nc1cc(O)cc(Cc2ccccc2)c1 |
CHEMBL4295196 | COc1ccc(-c2nc(SC)ncc2C(=O)NC2CCOCC2)cc1OC |
CHEMBL4295197 | CN(CCN(C)Cc1cn(CCOCCOc2cccc(-c3oc4ccccc4c(=O)c3OCc3ccccc3)c2)nn1)Cc1cn(CCOCCOc2cccc(-c3oc4ccccc4c(=O)c3OCc3ccccc3)c2)nn1 |
CHEMBL4297413 | FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F |
CHEMBL4297414 | COC(=O)C[C@@]1(CN)C[C@@H]2CC[C@@H]2C1 |
CHEMBL4297416 | Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1 |
CHEMBL4297417 | CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@H]12 |
CHEMBL4297657 | CC(=O)O.CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2 |
CHEMBL4297658 | O=C(O)[C@@H]1CCCN1.OC[C@H]1O[C@@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O |
CHEMBL4297660 | Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN(CC(=O)[O-])CC(=O)OCCn1c([N+](=O)[O-])cnc1C.[Na+] |
CHEMBL4297661 | Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1 |
CHEMBL4297662 | Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1.[Br-] |
CHEMBL4297663 | Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1 |
CHEMBL4297670 | CC(C)(C)NCC(O)COc1ccccc1C#N.Cl |
CHEMBL4297675 | CC(=O)OC[C@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](CCl)OC(C)=O)cc2)cc1)OC(C)=O |
CHEMBL4297677 | Br.C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12 |
CHEMBL4293975 | OCc1ccc(-c2cncc(OCc3ccc(Cl)cc3Cl)c2)s1 |
CHEMBL4293976 | Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cccc(F)c1 |
CHEMBL4293977 | Cc1nc2ccccc2c(=O)n1-c1cccc(OCc2cn(-c3cccc(Cl)c3)nn2)c1 |
CHEMBL4293978 | C#CCNC(=O)CSc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C |
CHEMBL4294053 | CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)Nc3nccs3)C(=O)[C@@]12C |
CHEMBL4294054 | C[C@]12C[C@@]34C=C[C@H](O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2 |
CHEMBL4294055 | COc1ccc2cc1Oc1ccc(cc1)C[C@H](N)C(=O)NCCC2 |
CHEMBL4294056 | CCCCCn1cnc2c3c(c4ccccc4c21)OC(C)(C)CC3 |
CHEMBL4294057 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C1CCCC1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F |
CHEMBL4294058 | Cc1ccc(-c2csc(NC(=O)COc3ccc(Br)cc3)n2)cc1 |
CHEMBL4294136 | CN(C/C=C/c1ccc(C(F)(F)F)c(F)c1)Cc1ccc2c(c1)OCCO2.Cl |
CHEMBL4294137 | CCCCCCc1cc(C(=O)Cc2cc3ccccc3o2)c(O)cc1O |
CHEMBL4294138 | CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)Nc1ccc(C(C)C)cc1 |
CHEMBL4294139 | COC(=O)[C@@]1(C)O[C@@H](C)[C@H](/C=C/C=C/C=C/C(=O)O[C@H]2CC[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O)C(=O)[C@H](O)[C@](C)(O)C[C@@]4(O)C=C3)O[C@@H]2C)O1 |
CHEMBL4294140 | Cc1c(Cl)nc(N)nc1Cl |
CHEMBL4294141 | COC(=O)[C@H](CCCNC(=N)N)NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)c1C#N |
CHEMBL4294142 | C=C(C)[C@@H]1CC[C@]2(C(=O)OCCOCCOCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.Cc1ccc(S(=O)(=O)[O-])cc1 |
CHEMBL4294223 | CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O |
CHEMBL4294224 | COCC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O |
CHEMBL4294225 | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)... |
CHEMBL4294226 | C[C@@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CN(CCCCNC(=N)N)C(=O)CN(C(=O)CN(C(=O)CN(CCCCNC(=N)N)C(=O)CN(C(=O)CN(C(=O)CN(CCCCN)C(=O)CN(C(=O)CN(C(=O)CNCCCCN)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1 |
CHEMBL4294227 | CC(O)(CN1CCCN(C2CCCCC2)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 |
CHEMBL4294228 | O=c1cc(-c2ccccc2)oc2cc(OCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOc5ccc6oc(-c7ccccc7)cc(=O)c6c5)nn4)nn3)ccc12 |
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