chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL7545 | CCCC(O)c1cc(OCCCC(C)(C)C(=O)O)ccc1OCCCC(C)(C)C(=O)O |
CHEMBL7546 | CCCCN(C(C)=O)[S+]([O-])(=NC(=O)N(C(C)=O)c1ccc(Cl)cc1)c1ccc(C)cc1 |
CHEMBL1163181 | CC(=O)c1ccc2c(c1C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 |
CHEMBL4553648 | N#Cc1c(Cl)cccc1N1CCC(C#N)CC1 |
CHEMBL7547 | Nc1ccc(C2NC(=O)c3cccnc3N2)cc1 |
CHEMBL7476 | CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H](CO)O1 |
CHEMBL7477 | CCCc1cc2c(c(Br)c1O)CCO2 |
CHEMBL7478 | CCCCc1nc2cnnc(O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL7563 | COc1ccc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)ccc1=O |
CHEMBL7564 | Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccc(N)cc4)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL7860 | CS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 |
CHEMBL7948 | CCCc1cc(-c2ccc(OCCCC(C)(C)C(=O)O)cc2CCC)ccc1OCCCC(C)(C)C(=O)O |
CHEMBL7949 | CCOC(=O)c1cc(NC(=O)c2ccsc2)ccc1OCC(O)CNC(C)(C)C |
CHEMBL7950 | O=C1c2ccccc2CCC1C1OCCc2ccccc21 |
CHEMBL3310815 | c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1 |
CHEMBL3310817 | c1cncc(-c2nn3c(-c4ccco4)nnc3s2)c1 |
CHEMBL7605 | C[C@@H](NC(=O)c1ccccc1Br)C(=O)O |
CHEMBL7606 | C=CCc1c(O)ccc2c1CCO2 |
CHEMBL7607 | O=C1c2ccc(OCc3ccccc3)cc2CCC1CCN1CCC(c2ccccc2)CC1 |
CHEMBL7608 | Oc1c(-c2ccco2)nnc2nc3ccccc3n12 |
CHEMBL7609 | CO[C@@H]1[C@@H](O)[C@@H](NC(=O)/C(C)=C\c2ccc(O[C@@H]3O[C@H](C(C)=O)[C@@H](O)[C@@H]3O)c(O)c2)[C@@H](O)[C@@H]2OCO[C@@H]21 |
CHEMBL7610 | COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)cc1 |
CHEMBL3310937 | Nc1ncnc2c1ncn2Cc1cn(C[C@H](OCc2ccccc2)[C@H](O)P(=O)(OCc2ccccc2)OCc2ccccc2)nn1 |
CHEMBL7629 | CN(C)c1ncnc2c1ncn2Cc1ccc(C#N)cc1 |
CHEMBL7630 | CCCCCC(=O)c1c(O)cc(C)oc1=O |
CHEMBL7632 | CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
CHEMBL7633 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CC)[C@@H](C)C3=O |
CHEMBL7634 | O=C1CCCN1CC#CCN1CCCC1 |
CHEMBL7566 | CC(C)(CCCOc1cc(Cl)c(OCCCC(C)(C)C(=O)O)cc1Cl)C(=O)O |
CHEMBL7567 | COc1cccc(N(C)c2ccc(NC(=O)C3CC3)cc2)c1 |
CHEMBL7652 | CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC[C@H](C)C31OCOCO1 |
CHEMBL7951 | CCCCCCCCCCCCc1ccc(OCCCC(C)(C)C(=O)O)cc1OCCCC(C)(C)C(=O)O |
CHEMBL7682 | C[C@]12CCC3C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C#CCCBr |
CHEMBL7683 | CN(C)c1ncnc2c1ncn2CCc1ccccc1 |
CHEMBL7684 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCNC(N)=O)C(=O)O)cc1 |
CHEMBL3310820 | Cc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1 |
CHEMBL3310826 | COc1cc2[nH]c(=O)[nH]c2cc1NS(=O)(=O)c1cccc(Cl)c1Cl |
CHEMBL7346 | CCOC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)C(C)=CC(C)(C)N3C)cc1 |
CHEMBL1163171 | Cc1nc2ccccc2c(=O)n1NC(=O)CCl |
CHEMBL7347 | Nc1nc(N)c2cc(CNC(=O)c3ccc4ccccc4c3)ccc2n1 |
CHEMBL7348 | COc1cc(O)ccc1-c1coc2cc(O)cc(O)c2c1=O |
CHEMBL7433 | O=C(Cc1c[nH]c2ccccc12)OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@@H]21 |
CHEMBL3310946 | COc1cc(/C=N/Nc2nncc3ccccc23)cc(OC)c1OC.Cl |
CHEMBL7367 | O=C(c1cc2ccccc2[nH]1)c1cc2cc(OC(=O)c3ccccc3Cl)ccc2[nH]1 |
CHEMBL7368 | Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccc[nH]4)cn(C4CC4)c3c2F)cc(C)n1 |
CHEMBL7369 | CCCCc1nc2cnn(C)c(=O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 |
CHEMBL7370 | Fc1ccc2c(c1)-c1nc(-c3cccnc3)[nH]c1CCC2 |
CHEMBL3142657 | CC(=O)OC1C(Oc2ccc(=O)[nH]n2)c2cc(C#N)ccc2OC1(C)C |
CHEMBL7653 | CN(C)CCCOc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1 |
CHEMBL7654 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCNC(=O)OC(C)(C)C)C(=O)O)cc1 |
CHEMBL7655 | C=CCC1Oc2c(C)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 |
CHEMBL7390 | COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1 |
CHEMBL7685 | COC(=O)c1ccccc1OCCCOc1cc2c(cc1O)CCO2 |
CHEMBL7686 | Clc1ccc(N2CCN(Cc3cnc4ccccn34)CC2)cc1 |
CHEMBL1782170 | O=C1Cc2c([nH]c3cc[n+]([O-])cc23)-c2ccccc2N1 |
CHEMBL7775 | CN(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O |
CHEMBL1163188 | CCCN(Cc1cccc([N+](=O)[O-])c1)C(=O)CCc1ccc(F)cc1 |
CHEMBL3310831 | COc1cc2[nH]c(=O)n(CC(N)=O)c2cc1NS(=O)(=O)c1cccc(Cl)c1Cl |
CHEMBL4553712 | CN(CC(F)(F)F)C(=O)CN1CCCC(CCO)C1 |
CHEMBL4553713 | COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2C)cc1 |
CHEMBL4553714 | CC(C)CCCC(C)CCOc1ccc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1 |
CHEMBL7434 | CC(=O)Nc1ccc(C(=O)OCC(O)CNC(C)C)cc1 |
CHEMBL1163176 | CCN(CC)C(=S)SC(CC(=O)c1ccccc1)c1ccccc1 |
CHEMBL7435 | CCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1 |
CHEMBL7436 | C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1 |
CHEMBL7527 | CCCCCCC(C(=O)O)n1cnc2cc(-c3ccccc3S(=O)(=O)O)ccc21 |
CHEMBL3310953 | COc1cc(/C=N/NC(=O)c2ccncc2)c(O)cc1O |
CHEMBL7371 | CC(C)(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 |
CHEMBL7455 | CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C[C@@H]1C |
CHEMBL7456 | CNCC(O)COC(=O)c1ccc2c(c1)OCO2 |
CHEMBL7457 | O=C(/C=C/c1ccc(Br)cc1)c1ccc(O)cc1 |
CHEMBL7458 | CN(C)C(=O)C1(C)NC(=O)c2ccccc2N1 |
CHEMBL7459 | CC(C)NCC(O)COC(=O)c1cccc([N+](=O)[O-])c1 |
CHEMBL7391 | Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 |
CHEMBL7393 | CCCN1CCC[C@H](c2cccc(O)c2)C1 |
CHEMBL1163172 | CC1=C(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 |
CHEMBL7394 | COC(=O)C(C)(C)CCCOc1cccc(OCCCC(C)(C)C(=O)OC)c1 |
CHEMBL7480 | O=C1NC(=O)C2(N1)c1ccccc1-c1ccc(F)cc12 |
CHEMBL7776 | CCOC(=O)c1cc(NC(=O)c2cccs2)ccc1OCC(O)CNC(C)C |
CHEMBL7777 | CCCCCc1cc(O)cc(=O)o1 |
CHEMBL7861 | O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1Br |
CHEMBL7862 | CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(Cc2ccccc2)c1)C(=O)O |
CHEMBL7863 | C=CCC1(C(C)C)C(=O)NC(=O)NC1=O |
CHEMBL3310841 | COc1nc2[nH]c(=O)[nH]c2nc1NS(=O)(=O)c1cccc(Cl)c1Cl |
CHEMBL3310845 | Cc1cccc(NNS(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1 |
CHEMBL7528 | CCNc1cccnc1N1CCN(C(=O)c2cccc3[nH]ccc23)CC1 |
CHEMBL7529 | CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=CC2CCC1C2 |
CHEMBL4553144 | COc1ccc(-c2nn(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl |
CHEMBL4553145 | CCOc1cc(Br)cc(CNNC(=O)c2ccc3c(c2)OCCO3)c1O |
CHEMBL4553146 | COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cc(OC)nc(OC)c2OC)cc(OC)n1 |
CHEMBL4553147 | C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccc(N)cc3)cc2)nc1C |
CHEMBL4553148 | CC(O)C(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CNC(=O)OC(C)(C)C)C(N)=O |
CHEMBL4553149 | NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O |
CHEMBL4553150 | CC(=O)N[C@H](C(=O)N[C@@](C)(CCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S |
CHEMBL4553151 | CN(C)c1nc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cs1 |
CHEMBL432 | NCC(O)c1ccc(O)c(O)c1 |
CHEMBL7531 | O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1 |
CHEMBL3310962 | COc1cc(/C=N/N(C)C(=O)OCc2ccccc2)ccc1O.Cl |
CHEMBL3310980 | O=C(O)COc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1 |
CHEMBL7460 | C(#Cc1ccccc1)CN1CCC(COC(c2ccccc2)c2ccccc2)CC1 |
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