chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4289505 | CN(C)Cc1cc2cc(c1O)Oc1ccc(cc1)CCc1ccc(CN(C)C)c(O)c1-c1ccc(cc1O)CC2 |
CHEMBL4289506 | COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccc(C(N)=O)cc2)n1 |
CHEMBL4289507 | N[C@H]1C[C@@H]1c1ccc(-c2cccc(O)c2)cc1 |
CHEMBL4289508 | NS(=O)(=O)c1ccc([C@@H]2C[C@H]2c2nsc(-c3cccc(F)c3)n2)cc1 |
CHEMBL4289585 | CCCCCCn1cnc2c3ccccc3c3c(c21)CCC(C)(C)O3 |
CHEMBL4289586 | CCCCCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C(C)C)cc1 |
CHEMBL4289587 | CCCCCCCCCCCCS(=O)(=O)N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]3NC(=O)[C@H](NC(O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC3=O |
CHEMBL4289588 | C=C1C(=O)N(c2cc(OC)cc(OC)c2)[C@H]1c1ccc(OC)c(O)c1 |
CHEMBL4289589 | Nc1cc(S(N)(=O)=O)ccc1O |
CHEMBL4289590 | COc1ccc(O)c(C(=O)/C=C/c2ccccc2OC)c1 |
CHEMBL4289591 | COc1cccc(NC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)c1 |
CHEMBL4289678 | Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1 |
CHEMBL4289679 | Fc1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)c(F)c1 |
CHEMBL4289680 | CC1=C(C(=O)OCc2ccccn2)C(c2ccc(O)cc2)C2=C(CCCC2=O)N1 |
CHEMBL4289681 | O=c1cc(Sc2cccc(-c3ccc(C(F)(F)F)cc3)c2)[nH]c(=O)n1O |
CHEMBL4289771 | CCCSC(=S)c1c(C)nn(-c2ccc(OC)cc2)c1O |
CHEMBL4289772 | O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cncc(C(F)(F)F)c1 |
CHEMBL4289773 | Nc1oc2c(-c3ccnc(C(=O)NC4CCCCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1 |
CHEMBL4289774 | CC(=O)NC1=NN(C(C)=O)C(C)(c2cc3ccccc3oc2=O)S1 |
CHEMBL4289775 | CN(C(=O)c1ccc(S(N)(=O)=O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 |
CHEMBL4289776 | Cc1sc2cc1C1=C(CCC1)c1cc(sc1C)C(=O)[C@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC2=O |
CHEMBL4289777 | CC(Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F |
CHEMBL4289778 | COC(=O)C1CCCN1C(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
CHEMBL4289859 | COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3N(C)CC2 |
CHEMBL4289860 | O=C1C(=O)c2ccccc2C2=C1CC(c1cn(-c3ccc(F)cc3)nn1)O2 |
CHEMBL4289861 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1/C2=C(\C)c1noc(=O)[nH]1 |
CHEMBL4289862 | O=C(N/N=C/c1cccc(Br)c1)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1 |
CHEMBL4289863 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OCc4ccccc4)C(=C)[C@@H]3C[C@H]12 |
CHEMBL4289864 | O=C(Cc1ccc2[nH]c(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)NC(Cc7ccccc7)C(=O)O)ccc6[nH]5)cc4F)c(F)c3)nc2c1)NC(Cc1ccccc1)C(=O)O |
CHEMBL4289945 | CCCc1nccc2c(Nc3ccc(F)c(C(F)(F)F)c3)c(N)oc12 |
CHEMBL4289946 | O=C(Nc1ncc(CCO)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1 |
CHEMBL4289947 | C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(-c4cc(-c5ccc(Br)cc5)[nH]n4)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 |
CHEMBL4289948 | CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1 |
CHEMBL4289949 | FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(Cc3ccc(Cl)cc3)cn2)c1 |
CHEMBL4289950 | CC1(C)C(=O)C2=C(O[C@]3(CC[C@H]4C[C@@H]3C4(C)C)C[C@H]2c2ccccc2)C(C)(C)C1=O |
CHEMBL4290031 | CCc1ccc(Nc2nc3c(s2)C(OC)CCC3)cc1 |
CHEMBL4290032 | O=c1c2ccccc2nc(SCc2cn(-c3ccc(Cl)cc3)nn2)n1-c1ccc(Br)cc1 |
CHEMBL4290033 | C[C@]12C[C@@]34C=C(c5cccc(O)c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 |
CHEMBL4290034 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3)cc1 |
CHEMBL4290035 | COc1cccc(/C=C/C(=O)c2c(O)c3ccc(OC)cc3oc2=O)c1 |
CHEMBL4290124 | Cn1cc(/C(C#N)=C/c2cccc3cnccc23)c2ccccc21 |
CHEMBL4290125 | COc1ccc(CCNC(=O)c2ccc3ccccc3c2O)cc1 |
CHEMBL4290126 | CCCCNc1nc(N)nc2c1CCN(C)C2 |
CHEMBL4290127 | O=c1cc(-c2ccc(OCCOCCn3cc(CCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12 |
CHEMBL4290128 | C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1 |
CHEMBL4290129 | O=c1cc(-c2ccccc2)oc2cc(OCCOCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12 |
CHEMBL4290130 | C[C@](O)(CO)CNc1cc(Nc2cccc(-c3ccc(C(F)(F)F)cc3F)c2)nn2c(C(N)=O)cnc12 |
CHEMBL4290212 | CCC[C@@H](CCO)Nc1nc(N)nc2c1CN(C(=O)c1cccs1)CC2 |
CHEMBL4290213 | O=C(O)c1ccc2ccc(C(=O)c3ccccc3)c-2cc1 |
CHEMBL4290214 | CNc1nc(N[C@H]2[C@H]3CC[C@@H]2CN(c2nnc(C)o2)C3)nc2c1C(C)(C)CN2c1ccc(F)cc1 |
CHEMBL4290215 | Cc1ccc(-c2cn3cc(-c4ccccc4)ccc3n2)cc1 |
CHEMBL4290216 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCO[C@@H](COc2ccccc2)C1 |
CHEMBL4290292 | CCCN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21 |
CHEMBL4290293 | O=C(/C=C\Nc1ccc2cc[nH]c2c1)c1c(-c2ccc(Cl)cc2)nc2ccccn12 |
CHEMBL4290294 | CCCCCC(O)c1oc(C)cc(=O)c1O |
CHEMBL4290295 | C[C@@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1 |
CHEMBL4290296 | CC(=O)Nc1cccc(S(=O)(=O)Oc2ccccc2C(C)C)c1 |
CHEMBL4290387 | O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(-c3cccc(CO)c3)cc(Cl)cn12 |
CHEMBL4290388 | O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2S(=O)(=O)c2cc(F)cc(F)c2F)cc1O |
CHEMBL4290389 | O=C(NS(=O)(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1)c1cccs1 |
CHEMBL4290390 | COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)CCl)C(C)(C)[C@@H]3CC[C@]12C |
CHEMBL4290391 | COc1cc([C@@H]2c3cc4c(cc3[C@H](NC(=O)c3cn(-c5cc(OC)c(OC)c(OC)c5)nn3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC |
CHEMBL4290392 | CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)NCCCCNC(=O)COc2ccc(CCCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21.CCN(CC)CC.CCN(CC)CC |
CHEMBL4290393 | COc1cc(-c2cc(/C=C/C(=O)c3ccc(C)c(C)c3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC |
CHEMBL4290394 | O=[N+]([O-])c1ccc(-n2cc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)nn2)cc1 |
CHEMBL4290395 | CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3cn(CCN4C(=O)C(=O)c5cc(OC)ccc54)nn3)cc12 |
CHEMBL4290396 | Cn1cnnc1SCCc1nnc(SCC(=O)Nc2ccccc2)o1 |
CHEMBL4290481 | Cc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)c1 |
CHEMBL4290482 | CCOC(=O)COc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12 |
CHEMBL4290483 | Clc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)c(Cl)c1 |
CHEMBL4290484 | Cc1cccc(Cl)c1NC(=O)Nc1nnc2c3c4c(sc3ncn12)CCCC4 |
CHEMBL4290485 | Clc1cc(-c2nnn[nH]2)ccc1-c1ccc(-n2ccnc2)cc1 |
CHEMBL4290558 | CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1Cl |
CHEMBL4290559 | COc1ccc2c(=O)c(OCCCCN3CCOCC3)c(-c3ccc(OC)c(OC)c3)oc2c1 |
CHEMBL4290560 | CC1(C)O[C@H]2O[C@H](CNC3=C(Br)C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1 |
CHEMBL4290561 | C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F |
CHEMBL4290644 | CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4cnc(N5C[C@H](C)N[C@H](C)C5)nc4)c3)ccc12 |
CHEMBL4290645 | O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CC2CCC(C1)N2C(=O)c1cc(F)ccc1Cl |
CHEMBL4290646 | CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CCS(C)(=O)=O)cc4)ccc3O2)CC1 |
CHEMBL4290647 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccccc2)CC12CC2 |
CHEMBL4290648 | O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccc(F)cc1Cl |
CHEMBL4290734 | CC(C)(CO)[C@@H](O)C(=O)NCc1cn(CCc2ccccc2)nn1 |
CHEMBL4290735 | CCCCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21 |
CHEMBL4290736 | C[C@@H]1O[C@](C)(C(=O)O)O[C@H]1/C=C/C=C/C=C/C(=O)O[C@H]1CC[C@H](c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)C(=O)[C@H](O)[C@](C)(O)C4)O[C@@H]1C |
CHEMBL4290737 | Cc1ccc(-c2nc(N)nc(Cl)c2C)cc1 |
CHEMBL4290738 | CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCC(Oc3ccccc3)CC2)C1=O |
CHEMBL4290739 | Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)c2C#N)cc1 |
CHEMBL4290740 | C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(Cl)Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Br-] |
CHEMBL4290741 | Cc1nn(C)c(Oc2ccc(OC(F)(F)F)cc2)c1/C=N\OCc1c(Cl)c(-c2ccc(Cl)cc2)nn1C |
CHEMBL4290742 | Cc1ccc2oc(-c3ccc(OCCOCCOCCN=[N+]=[N-])cc3)cc(=O)c2c1 |
CHEMBL4290828 | O=C(Nc1cccc(F)c1)Nc1ncccc1OCc1cccc(F)c1 |
CHEMBL4290829 | Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)c(Br)c1 |
CHEMBL4290830 | O=c1cc(-c2ccc(OCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)nn3)cc2)oc2ccc(F)cc12 |
CHEMBL4290831 | CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)n2)cc1.Cl |
CHEMBL4290832 | CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)C4=CCCCC4)[C@]4(CO4)[C@@H]3C[C@@H]21.O=C(O)/C=C/C(=O)O |
CHEMBL4290833 | Cc1ccc(C(=O)c2ccc3c(c2)c2ccccc2n3CC(F)(F)F)c2ccccc12 |
CHEMBL4290834 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCC(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCC(C(=O)CCCN)[C@@H](Cc1ccccc1)C(=O)NCCC(C(=O)CCCN)[C@@H](Cc1ccccc1)C(N)=O |
CHEMBL4290835 | CCCN(C(=O)Nc1cccc(C(=O)OCC)c1)C1CCc2nc(NC(=O)Nc3cccc(C(=O)OCC)c3)sc2C1 |
CHEMBL4290836 | COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7cc(F)ccc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4290924 | COc1ccc2cc(C(C)C(=O)NN=C3CCN(C)CC3)ccc2c1 |
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