chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4285859 | CC(=O)Nc1ccc(-c2ccnc(NCc3ccccc3)n2)cc1 |
CHEMBL4285942 | Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1 |
CHEMBL4285943 | Cc1cc(/C=C2\NC(=O)NC2=O)cc(C)c1OCc1cccc([N+](=O)[O-])c1 |
CHEMBL4285944 | CCCOc1ccc(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1 |
CHEMBL4285945 | C=C[C@@H](C(=O)O)[C@@H]1C[C@H]1N |
CHEMBL4285946 | Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc(C=O)cc5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4286020 | CN(C)S(=O)(=O)c1ccc(C2CCN(C(=O)NCCCc3ccccc3)CC2)cc1 |
CHEMBL4286021 | N#Cc1ccc(CSc2nc3[nH]ncc3c(=O)[nH]2)cc1 |
CHEMBL4286022 | CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(-c3ncc[nH]3)c2)n1 |
CHEMBL4286023 | CCOC(=O)C1=C(CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)N(C)C(=O)NC1c1ccccc1 |
CHEMBL4286103 | CC[C@H](C(=O)N1CC(C#N)C1)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21 |
CHEMBL4286104 | COc1cccc(COc2c(-c3ccc(OCCCCc4cn(CCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4286105 | C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3cc(F)ccc32)n1 |
CHEMBL4286106 | Clc1cc(-c2nn[nH]n2)ccc1-c1ccc(-n2cnnc2)cc1 |
CHEMBL4286107 | Cn1c(COP(=O)(NCCCC[N+](C)(C)Cc2ccccc2)N(CCCl)CCCl)cnc1[N+](=O)[O-].[I-] |
CHEMBL4286108 | CCOc1ccc(/C=C/c2cc(=O)c(O)co2)cc1 |
CHEMBL4286109 | COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCCCC1 |
CHEMBL4286188 | O=C1C(O)=Cc2cn([C@H](Cc3ccccc3)C(=O)O)c(=O)c3ccc(-c4ccccc4)c1c23 |
CHEMBL4286189 | Cc1cc(CCCNc2nnnn2-c2ccccc2)n[nH]1 |
CHEMBL4286190 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3F)cc2)cc1 |
CHEMBL4286191 | COC[C@@]1(OC)C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O)c1 |
CHEMBL4286282 | CCN(CC)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)CCC(=O)[O-])cc3)C2=O)cc1.[Na+] |
CHEMBL4286283 | COc1cc(S(=O)(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC |
CHEMBL4286284 | Cc1ccc2nc(-c3ccccc3)c(CN3CCNC(=O)C3)n2c1 |
CHEMBL4286285 | CO/N=C1\C(=O)N(CCCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c2ccc(C)cc21 |
CHEMBL4286286 | C=C1C[C@@]23CC[C@H]4[C@@H](CCC[C@@]4(C)COC(=O)/C=C/C(F)(F)F)[C@@H]2CC[C@]1(O)C3 |
CHEMBL4286374 | O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)c1ccc(C(F)(F)F)cc1O |
CHEMBL4286375 | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(N(C)C)c3c2)c1F |
CHEMBL4286376 | CC(=O)NCCc1ccc(OC2CCC(OCc3ccccc3C)CC2)cc1-c1cccc(F)c1 |
CHEMBL4286377 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnc(C)n6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O |
CHEMBL4286378 | Cc1cc(Nc2nc(CC(C)O)ns2)no1 |
CHEMBL4286379 | Cc1sc2cc1C1=C(CCC1)c1cc(sc1C)C(=O)[C@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H]([C@H](O)C(C)C)NC2=O |
CHEMBL4286463 | Cc1c(C(=O)NCCc2ccccc2)[nH]c2cccc(OC3CCNCC3)c12.Cl |
CHEMBL4286464 | Cc1ccc(NC(=S)Nc2ccc(Nc3ncnc4sc5c(c34)CCCC5)cc2)cc1 |
CHEMBL4286465 | O=C(O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-] |
CHEMBL4286466 | Cn1c(=O)n(Cc2ccccc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21 |
CHEMBL4286467 | COc1cc2[nH]c(=O)c(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3C)cc2cc1CCCN1CCOCC1 |
CHEMBL4286559 | CCCCCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O |
CHEMBL4286560 | CSc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)cc1 |
CHEMBL4286561 | Cc1[nH]nc(N)c1-c1ccc(OCc2ccccc2)cc1 |
CHEMBL4286562 | COCCc1c[nH]c2ncnc(-c3ccc4c(c3)C(NC#N)CCO4)c12 |
CHEMBL4286636 | Fc1cccc(F)c1C#Cc1ccc(-n2cccc2)nc1 |
CHEMBL4286637 | O=C(Nc1cccc(Cl)c1)Nc1ncccc1OCc1ccc(Cl)cc1 |
CHEMBL4286638 | O=c1c2cnn(-c3ccccc3)c2ncn1Cc1cn(-c2ccccc2)nn1 |
CHEMBL4286639 | CCOC(=O)c1cccc(NC(=O)Nc2nc3c(s2)CC(N2C(=O)c4ccccc4C2=O)CC3)c1 |
CHEMBL4286640 | Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CC(C)c4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)cc2)c1 |
CHEMBL4286641 | CCCCCCCC(=O)NCCCO[C@@H]1[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@]1(C)O |
CHEMBL4286727 | NCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2c1cc(-c2ccc(Cl)s2)on1 |
CHEMBL4286728 | Fc1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 |
CHEMBL4286729 | CCC(C)C1=N[C@@H](CCCCN2C[C@@H](c3ccccc3)N(CC3CCC(C)CC3)C2=S)CN1 |
CHEMBL4286806 | CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccc(OC)cc3)c(=O)c2c1 |
CHEMBL4286807 | O=C(Cc1ccc(SC(F)(F)F)cc1)NCc1ccc(SC(F)(F)F)cc1 |
CHEMBL4286808 | O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CC1 |
CHEMBL4286809 | COc1cc2c(cc1OCc1ccccc1)-c1cc(=O)c(C(=O)O)cn1C(C)C2 |
CHEMBL4286879 | O=C(NNc1ncnc2sc3c(c12)CCCC3)Nc1c(Cl)cccc1Cl |
CHEMBL4286880 | CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1 |
CHEMBL4286881 | COc1ccc(/C=C2\CCC/C(=C\c3ccc(Br)cc3)C2=O)cc1OC |
CHEMBL4286882 | CCNc1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2F)ccn1 |
CHEMBL4286883 | C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)NCc1ccc(Br)cc1 |
CHEMBL4286884 | CN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21 |
CHEMBL4286965 | O=C(Nc1ccccc1)c1cccc(Br)c1O |
CHEMBL4286966 | CSc1ncc(C(=O)Nc2c(Cl)cncc2Cl)c(N2CCOCC2)n1 |
CHEMBL4286967 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSCCC[P+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSCCC[P+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CSCCC[P+](C)(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CSCCC[P+](C)(C)C)C(N)=O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)... |
CHEMBL4286968 | O=c1cc(-c2ccc(OCCOCCOCCn3cc(CN(CCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)Cc4ccccc4)nn3)cc2)oc2ccccc12 |
CHEMBL4286969 | C=CCNC(=O)CCc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12 |
CHEMBL4286970 | Fc1ccc(Cn2nnc3c2CCN(c2ccc(C(F)(F)F)cc2)C3)cc1 |
CHEMBL4286971 | O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCCN2Cc2c(F)c(F)c(F)c(F)c2F)cc1O |
CHEMBL4287049 | COc1ccc(Nc2nc(C)nc3cc[nH]c23)cc1.Cl |
CHEMBL4287050 | Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2COc2ccc(Cl)cc24)C3=O)cn1 |
CHEMBL4287051 | NS(=O)(=O)c1cc(NC(=O)Nc2ccccc2)c(O)c([N+](=O)[O-])c1 |
CHEMBL4287052 | COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCCCCN2CCN(C)CC2)cc1OC |
CHEMBL4287053 | CC12CC3CC(N)(C1)CC(CCCO[N+](=O)[O-])(C3)C2 |
CHEMBL4287054 | O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)N2CCCCC2c2cc(-c3ccccc3)[nH]n2)cc1F |
CHEMBL4287143 | CCN1Cc2cc(OCc3cc(C)nn3C)c(OCc3cc(C)nn3C)cc2-c2cccc(C)c21 |
CHEMBL4287144 | CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2ccccc2F)CC1 |
CHEMBL4287145 | CCn1c(C(=O)NC2(C(=O)O)CC2)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4287146 | COc1cc(Cn2cc(/C=C3\CC[C@@H]4[C@H]5CCCN6CCC[C@H](CN4C3=O)[C@@H]56)c3ccccc32)cc(OC)c1 |
CHEMBL4287147 | NC(=O)c1cccc2[nH]c(-c3cc4c(s3)CCNC4)nc12 |
CHEMBL4287218 | Cc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(C3CC3)c(Cl)c2Cl)CC1 |
CHEMBL4287220 | Cc1cc(C(=O)NCCSCc2ccc([N+](=O)[O-])cc2)c(C)o1 |
CHEMBL4287221 | CC(C)c1ccc(Nc2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1 |
CHEMBL4287222 | C[C@@H]1O[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)O)CC[C@]34C)[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O |
CHEMBL4287223 | Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1 |
CHEMBL4287224 | CCCCCCCCCCCCCNCC(=O)N(CCCCCCN)CC(=O)N(CC(N)=O)Cc1cccs1 |
CHEMBL4287225 | O=C1c2ccccc2C(=O)c2[nH]c(-c3csc(-c4ccccc4)n3)nc21 |
CHEMBL4287308 | CCOC(=O)N1CCN(CC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1 |
CHEMBL4287309 | Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCNC(=O)NC(CO)(CO)CO)cc1 |
CHEMBL4287310 | COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(Br)cc1 |
CHEMBL4287311 | CCCCCCCc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2 |
CHEMBL4287312 | Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ncc21 |
CHEMBL4287385 | Brc1ccc(-c2csc(N3COc4ccc5ccccc5c4C3)n2)cc1 |
CHEMBL4287386 | CCOC(=O)O[C@@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)NCCc4ccc(F)cc4)CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2 |
CHEMBL4287387 | COC1CCCc2nc(Nc3ccc(Cl)cc3Cl)sc21 |
CHEMBL4287388 | C=CC(C)(C)c1c(O)cc(O)c2c1O[C@]13[C@H]4C[C@H](C(=O)C1(CC=C(C)C)OC4(C)C)[C@H](OCC)[C@H]3C2=O |
CHEMBL4287389 | COc1cc(C2=C(c3ccc4c(c3)OCO4)C(=O)OC2)cc(OC)c1OC |
CHEMBL4287390 | O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Br)cc(Cl)cn12 |
CHEMBL4287391 | CCCCOC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](N)[C@@H]1OCCCC |
CHEMBL4287472 | C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 |
CHEMBL4287473 | COc1cc(C(=O)OCCN2CCC(CO)CC2)c2ccccc2n1 |
CHEMBL4287474 | Clc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)c1 |
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