chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL11318 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCC(=O)NCCC(=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 |
CHEMBL11319 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CCCCN)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 |
CHEMBL11320 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)Nc3cccc(C(=O)O)c3)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 |
CHEMBL11321 | CC1(C)CC1C(=O)N/C(=C\CCCBr)C(=O)O |
CHEMBL11322 | O=C1c2ccccc2C(=O)N1CCCc1ccccc1 |
CHEMBL11324 | C=CCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11410 | C=CCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CC=C)c1=O |
CHEMBL11411 | O=C1C(Cl)=C(Nc2ccc(F)cc2)C(=O)c2cnccc21 |
CHEMBL1163371 | Cc1ccc(C2=NN(CN3CCCCC3)C(=O)CC2)cc1 |
CHEMBL11344 | COc1cc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)ccc1O |
CHEMBL11346 | O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ncccc21 |
CHEMBL11347 | CC(C)C(NC(=O)Cn1c(-c2ccc(NC=O)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F |
CHEMBL11432 | N#Cc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1 |
CHEMBL11433 | O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)c2ncccc21 |
CHEMBL11368 | CNC(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1 |
CHEMBL11369 | COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C |
CHEMBL11457 | CCCCOc1c(Cl)c(OC)nc(C(Cl)(Cl)Cl)c1Cl |
CHEMBL11458 | CCC(C)(C)/N=C(\NC#N)Nc1cccnc1 |
CHEMBL11389 | CC/C(=C(\Cc1ccccc1)c1ccc(OCN(C)C)cc1)c1ccccc1 |
CHEMBL11390 | Nc1ncnc2c1ncn2CC(O)CO |
CHEMBL11391 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F |
CHEMBL11392 | CCOC(=O)N(c1ccccc1)C1c2cc(C#N)ccc2OC(C)(C)C1O |
CHEMBL11393 | N[C@H](CCCCSc1cc(Cl)ccc1O)C(=O)O |
CHEMBL11413 | O=C(NN1CC=C(CO)CC1)c1ccccc1 |
CHEMBL11414 | COCc1[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)nc1C |
CHEMBL1237105 | CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.NC(CO)(CO)CO |
CHEMBL11504 | O=C(OCCOCn1cc(F)c(=O)[nH]c1=O)c1ccccc1 |
CHEMBL11505 | Cc1cn(COCCN)c(=O)[nH]c1=O |
CHEMBL11507 | O=C(O)CN1CCC(CS)C1=O |
CHEMBL1163373 | CN(C)c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1.Cl |
CHEMBL11434 | CC/C(Cc1ccccc1)=C(\c1ccccc1)c1ccc(OCN(CC)CC)cc1 |
CHEMBL11435 | CC(=O)c1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(C)=O)CC1 |
CHEMBL11528 | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CO)c1)C(=O)CCCC2 |
CHEMBL11459 | CC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccccc1 |
CHEMBL11460 | Cc1cn(COCCOC(=O)c2ccccc2)c(=O)[nH]c1=O |
CHEMBL11461 | Cc1cc(O)n2nc(NS(=O)(=O)c3ccc(Cl)cc3)nc2n1 |
CHEMBL11462 | C/C=C(\NC(=O)CC1CC1)C(=O)O |
CHEMBL11550 | O=C(O)c1cccc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O |
CHEMBL11551 | C/C=C(\NC(=O)CCC)C(=O)O |
CHEMBL95 | Nc1c2c(nc3ccccc13)CCCC2 |
CHEMBL11482 | CCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11483 | C/C=C(\NC(=O)[C@@H]1C[C@H]1C)C(=O)O |
CHEMBL11484 | C/C=C(\NC(=O)C1CCCCC1)C(=O)O |
CHEMBL11485 | COc1ccc(NS(=O)(=O)c2c(C)cc(-n3ncc(=O)[nH]c3=O)cc2C)cc1 |
CHEMBL11486 | CCOC(=O)Nc1nc2cc(C(=O)Nc3ccccc3)ccc2[nH]1 |
CHEMBL11487 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)c3ccccc3C(=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 |
CHEMBL11488 | CNC[C@H](N)C(=O)O |
CHEMBL11508 | O=C(O)c1cccc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O |
CHEMBL1163375 | CCC(=O)CCCCC[C@@H]1NC(=O)CNC(=O)C[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O |
CHEMBL11597 | CC(C[PH](=O)C(C)N)C(=O)O |
CHEMBL11599 | NC(CCCSc1cc(Cl)ccc1O)C(=O)O |
CHEMBL11601 | C/C=C(\NC(=O)CC(C)CC)C(=O)O |
CHEMBL11602 | CC1(C)CC1C(=O)N/C(=C\CCCSc1ncccc1O)C(=O)O |
CHEMBL11531 | COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2 |
CHEMBL11621 | [O-][S+](Cc1ccccc1)c1c[nH]nn1 |
CHEMBL11622 | CC(=O)Nc1ccn(COCCOC(=O)Oc2ccccc2)c(=O)n1 |
CHEMBL11552 | CCCCCCCCCCCCNC(=O)NC1CCCC1 |
CHEMBL11553 | CN(C)CCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1 |
CHEMBL11554 | CC1(C)CC1C(=O)N/C(=C\CCCCSc1ccccc1C(=O)O)C(=O)O |
CHEMBL11275 | O=c1cnn(-c2ccc(S(=O)(=O)NC3CCCCC3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11276 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCCCC(=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 |
CHEMBL11580 | COc1ccccc1N1CCN(c2ccc(Nn3c(C)ccc3C)cc2)CC1 |
CHEMBL11581 | Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ccccn3)CC2)c1.O=C(O)C(=O)O |
CHEMBL11582 | CC(=O)Nc1ccn(COCCN=[N+]=[N-])c(=O)n1 |
CHEMBL11583 | CCc1ccc(CC)n1Nc1ccc(N2CCOCC2)nn1 |
CHEMBL11584 | NCCc1c[nH]c(CC(c2ccccc2)c2ccccc2)n1 |
CHEMBL11298 | N[C@@H](CO)C(=O)O |
CHEMBL11603 | NCCc1c[nH]c(C(c2ccccc2)c2ccccc2)n1 |
CHEMBL11325 | CC/C(=C(\Cc1ccccc1)c1ccc(OCN2CCCC2)cc1)c1ccccc1 |
CHEMBL11326 | CN(C(=O)NC1CCCCC1)c1ccccc1 |
CHEMBL11327 | O=C1c2ccccc2C(=O)c2c1sc1nccn21 |
CHEMBL3310353 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(N3CCOCC3)cc2)cs1 |
CHEMBL11623 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc3c(c2)CCCC3)c1 |
CHEMBL4559998 | COc1ccc(C(=O)N2CC(=O)N(Cc3cc(Cl)ccc3O)[C@@H](CCc3ccccc3)C2)cc1 |
CHEMBL4559999 | c1ccc(OCc2nc3ccccc3n2-c2cc(-c3ccccc3)n[nH]2)cc1 |
CHEMBL4560000 | CC(C)NC(=O)COC(=O)c1cccc2cn[nH]c12 |
CHEMBL11624 | Nc1n[nH]c(NS(=O)(=O)c2ccccc2)n1 |
CHEMBL11625 | Cc1cc(C(=O)O)c(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1 |
CHEMBL11348 | CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O |
CHEMBL11277 | CN(Cc1ccccc1)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl |
CHEMBL11278 | FC(F)(F)COc1nc(C(Cl)(Cl)Cl)c(Cl)c(OCC(F)(F)F)c1Cl |
CHEMBL11279 | CCCN(CCC)CCc1cc(Br)ccc1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL1163363 | CCOc1ccc(/N=C/c2ccc(O)c(OC)c2)c(O)c1 |
CHEMBL11370 | CC(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1 |
CHEMBL11299 | CCNC(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1 |
CHEMBL11300 | O=C(O)[C@H]1CSC(c2ccc(O)cc2O)=N1 |
CHEMBL11301 | C[C@]1(C(=O)O)CSC(c2ncccc2O)=N1 |
CHEMBL11303 | CCCCCCCN(CCCCCSc1nc(-c2ccc(N(C)C)cc2)c(-c2ccc(N(C)C)cc2)[nH]1)C(=O)Oc1ccccc1 |
CHEMBL11305 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1S(=O)(=O)N1CCN(C=O)CC1 |
CHEMBL11394 | O=C(O)COc1cccc2c1CCC(CCCOC(c1ccccc1)c1ccccc1)C2 |
CHEMBL11328 | CC(=O)NCCC1CCCc2ccc3c(c21)CCCO3 |
CHEMBL11329 | CCC1CCCCC1NS(=O)(=O)[O-].[Na+] |
CHEMBL11330 | C=C1COc2ccccc2C1=O |
CHEMBL11331 | C=C1C(=O)c2cc(Br)ccc2OC1c1ccc(Br)cc1 |
CHEMBL11415 | O=C(OCCOCn1ccc(=O)[nH]c1=O)c1ccccc1 |
CHEMBL11416 | CC(=O)NCCc1cccc2ccc3c(c12)C(=O)CO3 |
CHEMBL11417 | COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O |
CHEMBL11349 | O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O |
CHEMBL11350 | O=C(NC1=CC=CC2C(=O)C=C(c3nn[nH]n3)OC12)c1ccc(OCCCCc2ccccc2)cc1 |
CHEMBL11351 | CC(c1ccccc1)C(CSC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)O |
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