chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL10525 | C=C(CNC(C)=O)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL10460 | CC1(C)O[C@H](c2ccc(Cl)cc2Cl)[C@@](Cn2cncn2)(c2ccc(Cl)cc2)O1 |
CHEMBL10461 | CC(=O)OCC(=O)[C@@]1(OC(=O)c2cccs2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC21C |
CHEMBL10462 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cccc(I)c3c2O)cc1 |
CHEMBL10463 | O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccccc3)C2=O)cc1 |
CHEMBL10476 | COCCN(C)CC(C(=O)Nc1c(C)cccc1C)N(C)CCOC |
CHEMBL10477 | COc1ccc(/C=C(C)/C=C/C(O)=C2\C(=O)CN(C)C2=O)c2ccccc12 |
CHEMBL10479 | CCC(C(c1ccccc1)c1ccccc1)N(CCO)CCO |
CHEMBL10480 | OCCN(CCO)CC(F)(c1ccccc1)c1ccccc1 |
CHEMBL10481 | CC(O)(c1ccccc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10420 | CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccccn1 |
CHEMBL10421 | O=C(OCN1CCC1=O)c1ccccc1 |
CHEMBL10422 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CO)C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL10499 | O=C(c1ccc(OCCN2CCCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 |
CHEMBL10500 | c1ccc(COC2(C3=NCCN3)COc3ccccc3O2)cc1 |
CHEMBL10501 | CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2 |
CHEMBL10502 | CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCO)c(=O)nc1SCc1ccc(F)cc1 |
CHEMBL10503 | CC(CO)Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C |
CHEMBL10526 | CCN(c1nc(C)cc(-c2ccccc2OC)n1)c1c(Br)cc(OC)cc1OC |
CHEMBL10272 | O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 |
CHEMBL10273 | COc1ccc(N2CC(O)=C(C(=O)Nc3ccc(OCCCCCCCC(=O)O)cc3)C2=O)cc1 |
CHEMBL10275 | O=C(O)Cc1ccc2c(c1)C(=O)Cc1cc(F)ccc1O2 |
CHEMBL10276 | O=c1oc(Nc2ccccc2F)nc2ccccc12 |
CHEMBL10546 | O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2nsc3ccccc23)CC1 |
CHEMBL10547 | O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1cnnc1)c1ccc(Cl)cc1Cl |
CHEMBL10548 | O=C(c1ccccc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10549 | CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(F)cc2)cc1OC |
CHEMBL10550 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL24319 | CN(C)C(=O)CN1N=C(c2ccc3nc(C4CC4)n(Cc4ccc(-c5ccccc5-c5nn[nH]n5)cc4)c3c2)CCC1=O |
CHEMBL1163325 | O=c1cc(COc2ccc(-c3cc(-c4ccccc4)nc(O)n3)cc2)c2ccc3ccccc3c2o1 |
CHEMBL10567 | O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1ccnc1)c1ccc(Cl)cc1 |
CHEMBL10568 | O=C(c1ccccc1Cl)C(O)(Cn1ccnc1)c1ccccc1Cl |
CHEMBL10569 | O=c1oc(Nc2ccccc2I)nc2cc(Cl)c(Cl)cc12 |
CHEMBL10570 | C=CCN1CCC2c3cccc(OC)c3CC[C@H]21 |
CHEMBL76 | CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 |
CHEMBL2093826 | CCSc1ccccc1C(=O)Nc1nnc(-c2cccs2)o1 |
CHEMBL10846 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1OC |
CHEMBL10847 | COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2cc(OC)c3c(c2)OCO3)cc1C.[Na+] |
CHEMBL10848 | COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1)C(=O)O |
CHEMBL10277 | CC(/C=C/C(=O)C1=C(O)C(C)N(C)C1=O)=C\c1ccc2ccccc2c1 |
CHEMBL10359 | CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\C1CCCCC1 |
CHEMBL10360 | COc1cccc(-c2cncc(O[C@@H]3CCNC3)c2)c1 |
CHEMBL10361 | OC(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10362 | C=C(C)[C@@H]1CC[C@]2(NC(=O)NCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL10363 | O=C(c1ccc(Cl)cc1)C(O)(Cn1cncn1)c1ccccc1Cl |
CHEMBL10295 | NC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1 |
CHEMBL10296 | O=C(Nc1ccc(S(=O)(=O)NC(CC#CCN2CCOCC2)C(=O)O)cc1)c1ccc(Br)cc1 |
CHEMBL10297 | Cc1ccc([C@H]2OC(=O)O[C@]2(Cn2cncn2)c2ccc(C)cc2)cc1 |
CHEMBL10298 | N#CC1CCN(CCCN2CCC(C#N)CC2)CC1 |
CHEMBL10299 | CC(/C=C/C(O)=C1\C(=O)CNC1=O)=C\c1ccc2ccccc2c1 |
CHEMBL10317 | CN(CCc1ccc2c(c1)OCO2)C[C@@H]1CC[C@H]2CCOc3cccc1c32 |
CHEMBL10318 | CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C |
CHEMBL10319 | C=C(C)[C@@H]1CC[C@]2(CNCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL10320 | C=C(C)[C@@H]1CC[C@]2(C(=O)OCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL10321 | CCN(CC)CCC(=O)Nc1c(C)cccc1C |
CHEMBL10322 | CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\C1CCc2ccccc2C1 |
CHEMBL10323 | C=Cc1cncc(O[C@@H]2CCNC2)c1 |
CHEMBL10766 | CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1 |
CHEMBL10850 | CC(C)=CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 |
CHEMBL10851 | COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(c4ccccc4)CC3)C(=O)O)cc2)cc1 |
CHEMBL10852 | CC/C(=C(\c1ccccc1)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1 |
CHEMBL10364 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C=O)c(O)ccc3nc2-1 |
CHEMBL10445 | CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)cc2)cc1OC |
CHEMBL10446 | OC(c1ccc(F)cc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 |
CHEMBL10447 | O=C1O[C@H](c2ccc(Cl)cc2Cl)[C@@](Cn2cncn2)(c2ccccc2)O1 |
CHEMBL10448 | O=C(O)Cc1ccc2c(c1)C=Cc1ccc(Cl)cc1O2 |
CHEMBL10380 | O=c1oc(Nc2ccccc2I)nc2cc(C3CCCCC3)ccc12 |
CHEMBL10381 | O=C(O)c1c(O)c(Cl)cc(Cl)c1Cl |
CHEMBL1163319 | N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=... |
CHEMBL10382 | CN1C(=O)c2ccc(Cl)cc2C2(CC(=O)NC2=O)C1=O |
CHEMBL10384 | O=P(O)(O)CN[C@@H](CCc1ccccc1)c1nnn[nH]1 |
CHEMBL1178049 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCCCC1 |
CHEMBL10401 | O=C(c1ccc(Cl)cc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10404 | CCCCCC(O)/C=C/CCCc1cccc(OCC(=O)O)c1 |
CHEMBL10405 | COc1ccc(Cc2cc3c(cc2OC)OCO3)cc1 |
CHEMBL10596 | O=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(F)cc1 |
CHEMBL10677 | CCCN1CCC2c3c(cccc3OC)CCC21 |
CHEMBL10678 | Cc1ccc(S(=O)(=O)NC[C@@H]2C3CC(c4ccc(-c5ccccc5)cc4)(CO3)[C@H]2CCCCCC(=O)O)cc1 |
CHEMBL10679 | CC1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC2(C)[C@@]1(OC(=O)c1cccs1)C(=O)CO |
CHEMBL10449 | O=C1O[C@H](c2ccc(F)cc2)[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1 |
CHEMBL10527 | O=c1oc(Nc2c(Cl)cccc2Cl)nc2cc(C(F)(F)F)ccc12 |
CHEMBL10528 | [O-][S+](Cc1ccccn1)c1nc2ccccc2n1CCN1CCOCC1 |
CHEMBL10529 | CC(C)(C)C(=O)Oc1ccc(C(O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1 |
CHEMBL10530 | CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccc(-c2ccccc2)cc1 |
CHEMBL10464 | CCN(c1nc(C)cc(-c2ccccc2-c2nn[nH]n2)n1)c1ccc(C(C)C)cc1Br |
CHEMBL10465 | O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)O)c1ccccc1 |
CHEMBL10466 | CCC1(CC)C(=O)N(COC(=O)Nc2ccc(C)cc2)C1S(=O)(=O)c1ccccc1 |
CHEMBL10467 | Cc1ccc([C@H]2OC(=O)O[C@]2(Cn2cncn2)c2ccccc2Cl)cc1 |
CHEMBL1163315 | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC... |
CHEMBL10482 | OC(Cc1ccc(Cl)cc1)(c1ccccc1)C(O)(Cn1cncn1)c1ccc(Cl)cc1Cl |
CHEMBL10483 | CCOC(=O)c1[nH]cc2nc3ccc(OC)cc3c-2c1COC |
CHEMBL10484 | CC(C)[S+]([O-])CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL10485 | CCOC(C)n1c([S+]([O-])Cc2ncc(C)c(OC)c2C)nc2ccccc21 |
CHEMBL91159 | CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H]([S+](C)[O-])[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 |
CHEMBL12282 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(F)c(Cl)c3)C(=O)O[C@]12C |
CHEMBL10680 | O=C(O)CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CC1(c1ccc(F)cc1)CO2 |
CHEMBL10762 | CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccccn3)o2)cc1-c1ccccc1C)C(=O)[O-].[Li+] |
CHEMBL10763 | COc1ccc2ccc3c([nH]c4c5ccccc5nc(NCCN(C)C)c34)c2c1 |
CHEMBL10764 | O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)c1ccncc1 |
CHEMBL10531 | O=C1O[C@H](c2ccc(Cl)cc2)[C@@](Cn2cncn2)(c2ccc(Cl)cc2)O1 |
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