chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL11558 | CCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O |
CHEMBL11559 | CCCCCCCCNC(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1 |
CHEMBL11560 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1S(=O)(=O)Cl |
CHEMBL11561 | Oc1nc(C(Cl)(Cl)Cl)c(Cl)c(O)c1Cl |
CHEMBL11280 | COc1cc(NC(=O)COc2ccc(Cl)cc2)c(Cl)cc1C(=O)N1CC[N+](=N)CC1 |
CHEMBL11644 | O=C1/C(=N/c2ccc(O)cc2)C(Cl)=C(O)c2ccncc21 |
CHEMBL11645 | COc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1 |
CHEMBL11646 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CC(=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 |
CHEMBL1163381 | Oc1cccc2c1C1CCCCC1O2 |
CHEMBL11648 | CC1(C)CC1C(=O)N/C(=C\CCCCCN)C(=O)O |
CHEMBL11306 | CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C |
CHEMBL11307 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c(C)[nH]3)cc2)cc1OC |
CHEMBL11607 | CC(c1ccc(F)c(F)c1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O |
CHEMBL11608 | NCCc1ccc(O)cc1 |
CHEMBL11609 | CCCCOc1ccc(C(=O)O)cc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL11332 | CN(C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1 |
CHEMBL11333 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCC(=O)NCCCC(=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 |
CHEMBL11334 | CC(C)c1ncc(NC(=O)OCc2ccccc2)c(=O)n1CC(=O)NC(C(=O)C(F)(F)F)C(C)C |
CHEMBL11352 | Clc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ncccn3)CC2)c1.O=C(O)C(=O)O |
CHEMBL11353 | CCC[C@H](NC(=O)C(CSC(=O)c1ccccc1)C(C)c1ccccc1)C(=O)O |
CHEMBL11354 | O=C1c2sc3nccn3c2C(=O)c2c(Cl)ccc(O)c21 |
CHEMBL11355 | Nc1nc(O)c2nc(Br)n(C3CCc4ccccc43)c2n1 |
CHEMBL1163366 | O=C(NCCSCc1ccccc1Cl)c1ccccc1Cl |
CHEMBL11281 | O=C(O)Cc1ccc2c(c1)C=Cc1cc(F)ccc1O2 |
CHEMBL11282 | CC1(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)CCC(=O)NC1=O |
CHEMBL11283 | CC/C(=C(\Cc1ccccc1)c1ccccc1)c1ccc(OCN2CCCCC2)cc1 |
CHEMBL11284 | O=C(O)c1ccc(C2=N[C@@H](C(=O)O)CS2)c(O)c1 |
CHEMBL11376 | CC(=O)N(C)CC#CCN1CCCCC1 |
CHEMBL11377 | Cc1c(C)c2ccc(OS(N)(=O)=O)c(C)c2oc1=O |
CHEMBL90 | NCCc1c[nH]cn1 |
CHEMBL11308 | O=C(/C=C\N(O)Cc1ccccc1)c1ccc(F)cc1 |
CHEMBL11309 | O=C(/C=C\N(O)Cc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1 |
CHEMBL11310 | COc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cn1 |
CHEMBL11399 | CN(O)/C=C\C(=O)c1ccc(F)cc1 |
CHEMBL11400 | CN(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCN(CCN1CCOCC1)C(=O)Nc1ccc(F)cc1F |
CHEMBL11401 | COc1ccc(CCNCC(O)COc2ccc(-c3ncco3)cc2)cc1OC |
CHEMBL11336 | COC(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c1=O |
CHEMBL11420 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCCc2ccncc2)c1 |
CHEMBL11422 | CCCCCCCN(CCOCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL11423 | O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2cnccc21 |
CHEMBL3310356 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 |
CHEMBL11441 | O=C(O)[C@@H]1CSC(c2nc3ccccc3cc2O)=N1 |
CHEMBL4560014 | NC1CCn2ccnc2C1 |
CHEMBL11445 | CCCCCCCN(CCCCCSc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F |
CHEMBL11446 | Cc1ccc(C)n1Nc1nnc(N2CCOCC2)c2c1CCCC2 |
CHEMBL11447 | CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NS(=O)(=O)c3ccccc3S(C)(=O)=O)C(=O)O)cc2)c1 |
CHEMBL11448 | CC(C)(C)OC(=O)CNC(=O)NC1CCCCC1 |
CHEMBL11449 | C/C=C(\NC(=O)C1CC1(F)F)C(=O)O |
CHEMBL11928 | O=NN(CCCl)C(=O)NC1CCS(=O)(=O)CC1 |
CHEMBL11930 | CC(C)CC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11931 | COC(=O)Nc1nc2cc(C(=O)Nc3cccc(C)n3)ccc2[nH]1 |
CHEMBL11402 | CCOC(=O)C1CCCCN1CC#CCN(C)C(C)=O |
CHEMBL11403 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F |
CHEMBL11404 | CC(=O)NCCc1cccc2ccc3occc3c12 |
CHEMBL11494 | CC(=O)Oc1ccc(C[C@H](NC(=O)C(CSC(C)=O)C(C)c2ccc(F)c(F)c2)C(=O)OCc2ccccc2)cc1 |
CHEMBL11424 | CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccn1)NS(C)(=O)=O |
CHEMBL11425 | O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2C1 |
CHEMBL11426 | CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccc(F)cc1)NS(C)(=O)=O |
CHEMBL11515 | CCNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1 |
CHEMBL11516 | O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Cc1ccccc1 |
CHEMBL11517 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N(C)CC(=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 |
CHEMBL11536 | CCCN1CCCC(c2ccc(O)c(O)c2)C1 |
CHEMBL11537 | CCCCC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O |
CHEMBL11538 | Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1S(=O)(=O)N(C)C |
CHEMBL11539 | C/C=C(\NC(=O)CCCC(=O)OCC)C(=O)O |
CHEMBL11541 | O=C(/C=C\N(O)c1ccccc1)c1ccc(F)cc1 |
CHEMBL11473 | NS(=O)(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1 |
CHEMBL11474 | CCCN(CCC)CCc1ccc(OCCc2ccccc2)cc1OC.O=C(O)C(=O)O |
CHEMBL11475 | CC1=CC(=O)c2c(O)ccc(O)c2C1=O |
CHEMBL11563 | C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccn1 |
CHEMBL11495 | O=C(NC(Cc1ccc(O)cc1)C(=O)O)C(CS)Cc1ccccc1 |
CHEMBL11497 | Fc1ccc(CCCN2C3CCC2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 |
CHEMBL11518 | CC(=O)Oc1c(Cl)c(Cl)nc(C(Cl)(Cl)Cl)c1Cl |
CHEMBL11520 | O=c1cnn(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]1 |
CHEMBL11521 | O=C(O)c1cc(Br)cc2c(=O)cc(-c3ccc4ccccc4n3)oc12 |
CHEMBL11610 | CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 |
CHEMBL11611 | CC1CC(=O)Oc2cc(OS(N)(=O)=O)ccc21 |
CHEMBL11612 | CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)CC1CCCCC1 |
CHEMBL11631 | CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCOCCO |
CHEMBL11632 | COCCN(C)c1ccc(Nn2c(C)ccc2C)nn1 |
CHEMBL11635 | COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1 |
CHEMBL11636 | COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1OC |
CHEMBL11564 | CCCN(CCC)C1CCc2ccc(O)c(O)c2C1 |
CHEMBL11565 | COc1c(Cl)c(OCC(F)(F)F)nc(C(Cl)(Cl)Cl)c1Cl |
CHEMBL11566 | O=C1c2cccc(O)c2C(=O)N1c1ccccc1 |
CHEMBL11926 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1Cl |
CHEMBL11927 | CN(C)CCCOc1cc(C(=O)Nc2nccs2)n(Cc2ccccc2)n1 |
CHEMBL11586 | CC1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O |
CHEMBL11588 | C/C=C(\NC(=O)/C=C/C=C/C)C(=O)O |
CHEMBL11590 | CCCN(CCC)CCc1cc(Br)cc(Br)c1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11311 | COc1ccc(CCN2CCCC2)cc1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11613 | Cc1ccc(C)n1Nc1ccc(N2CCN(C)CC2)nn1 |
CHEMBL11614 | O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccccc1 |
CHEMBL11615 | CCCN(CCC)C1CCc2c(cccc2OC)C1 |
CHEMBL1163377 | CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 |
CHEMBL11338 | C=CCN(C)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1C |
CHEMBL11339 | COCCN(CCOC)S(=O)(=O)c1c(C)cc(-n2ncc(=O)[nH]c2=O)cc1C |
CHEMBL11356 | CC(=O)NCCc1cccc2ccc3c(c12)C=CCO3 |
CHEMBL11360 | c1ccc(CSc2nc[nH]n2)cc1 |
CHEMBL11362 | Cc1c[nH]c(Cc2ccc(OCC(O)CNC(C)(C)C)cc2)n1 |
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