chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL15974 | CNCCSC1=Cc2ccccc2Sc2ccc(Cl)cc21 |
CHEMBL15975 | O=C(CC(=O)NC1CCOC1=O)Cc1ccc(F)cc1 |
CHEMBL15976 | NC(=O)C(=O)O |
CHEMBL15977 | C[C@H](CS)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)O |
CHEMBL15979 | CCCCCC1=C(C(=O)OCC)C(c2cccc(C)c2)NC(=O)N1 |
CHEMBL15980 | C1CCCCC1 |
CHEMBL15981 | COc1ccc2c[nH]nc2c1 |
CHEMBL15904 | CN1C(NC(=N)N)=NC(=O)/C1=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
CHEMBL15906 | CN1Cc2sc(N)cc2C(c2ccc(Cl)cc2)C1 |
CHEMBL15993 | CCNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)C1 |
CHEMBL15994 | NCCC[C@H](N)CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)C(NC(=O)[C@@H](O)CCN)CNC(=O)[C@H](C2CCN=C(N)N2)NC(=O)/C(=C/NC(=O)Nc2ccc(C3CCCCC3)cc2)NC1=O |
CHEMBL15995 | CC(=O)N(C)c1ccc(O)cc1 |
CHEMBL15996 | CCCC1=C(C(=O)OCc2ccc(C(=O)NCCCN3CCCCC3)cc2)C(c2cccc(C)c2)NC(=O)N1 |
CHEMBL15929 | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C#N)cc2)c1 |
CHEMBL15930 | O=C(CS)C(CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1 |
CHEMBL16020 | CN1Cc2sc(Br)cc2C(c2ccc(Br)cc2)C1 |
CHEMBL569 | CCN(CC)CCOC(=O)c1ccc(N)cc1 |
CHEMBL16021 | CN(C)CCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 |
CHEMBL15659 | CCN(Cc1ccccc1)Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)N(CC)CC |
CHEMBL15403 | CCCOc1ccc(N(C)C)cc1-c1ncc(-c2nn[nH]n2)c(O)n1 |
CHEMBL15404 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(Cl)c21 |
CHEMBL15405 | CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1 |
CHEMBL3310653 | CCCNS(=O)(=O)c1cc(S(=O)(=O)NCCC)c2ccc(C)nc2c1O |
CHEMBL15684 | C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNC(C)(C)C)n1ccnc1 |
CHEMBL15685 | Cc1ccc(C2CN(C)Cc3sc(Br)cc32)cc1 |
CHEMBL15687 | C[C@]12CCC(=O)C=C1CCC1C2=CC[C@@]2(C)C1CC[C@]2(O)C(=O)CN1CCNCC1 |
CHEMBL15688 | CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)CC1I |
CHEMBL3310672 | COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccnc1 |
CHEMBL15997 | COc1cccc(C2CC(=O)c3cc(N4CCCC4)ccc3N2)c1 |
CHEMBL15998 | CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCCN |
CHEMBL15708 | CC1(C)C=C(C(=O)NCCCNC(=O)COc2ccccc2)C(C)(C)N1 |
CHEMBL15709 | Cc1c(C(=O)NCc2ccc(Cl)cc2)nc2ccccc2c1-c1ccccc1 |
CHEMBL3310359 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc3ccccc3c2)cs1 |
CHEMBL16022 | CCOC(=O)C(=O)Nc1nc(-c2ccccn2)cs1 |
CHEMBL16023 | CCCN1C(=O)C(NC(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)N=C(C2CC2)c2ccccc21 |
CHEMBL16024 | CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1 |
CHEMBL15733 | CC/N=C(\NC#N)NCCSCCn1nc(-c2ccccc2)ccc1=O |
CHEMBL15736 | Cc1cccc(C)c1NC(=O)C(C)NCCNC(=O)C1=CC(C)(C)NC1(C)C |
CHEMBL4543523 | O=[N+]([O-])c1cccc(Nc2ncnc3ccc(Br)cc23)c1 |
CHEMBL15407 | Oc1nc2ccc(Cc3ccc(F)cc3)cc2o1 |
CHEMBL15410 | CC1(C)OC(C(=O)O)=CC1=O |
CHEMBL565 | CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 |
CHEMBL15487 | C1CCNCC1 |
CHEMBL15778 | COc1cccc(-c2cc(O)c3cc(N4CCCC4)ccc3n2)c1 |
CHEMBL15779 | Cc1c(C(=O)NCCO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
CHEMBL15780 | CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1 |
CHEMBL15781 | CC(C)(C)c1cc(/C=C2\OC(N=C(N)N)=NC2=O)cc(C(C)(C)C)c1O |
CHEMBL15783 | CC1(c2ccccc2)OC(=O)C(=O)CC1=O |
CHEMBL15710 | COC(=O)c1ccc(OCCN(C)CCc2ccc(NS(C)(=O)=O)cc2)cc1 |
CHEMBL15711 | COCOc1ccc(-c2cc(=O)c3ccccc3n2C)cc1 |
CHEMBL15712 | CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO |
CHEMBL15804 | CN1Cc2sccc2C(c2ccc(Cl)cc2Cl)C1 |
CHEMBL15805 | CC1(C)C=C(C(=O)NCCCNC(=O)Cc2ccccc2)C(C)(C)N1 |
CHEMBL3310360 | O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc3ccccc3c2)cs1 |
CHEMBL15737 | CC1(C)C=C(C(=O)NCCCNCc2cccc(O)c2)C(C)(C)N1 |
CHEMBL15738 | CCOc1c(N2CCC(C)(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15739 | COc1ccc2[nH]ncc2c1 |
CHEMBL15828 | C[C@@H](COC(=O)N1c2ccccc2[C@@]23O[C@]24CCC[C@@H]3C#C/C=C\C#C[C@H]14)S(=O)(=O)c1ccccc1 |
CHEMBL15491 | CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(SCc2ccc3ccc(Cl)cc3n2)c1 |
CHEMBL15575 | C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNCC(C)C)n1ccnc1 |
CHEMBL15576 | COc1ccc2c3c1C[C@H]1C[C@@H](O)C=CC31CCN(C)C2 |
CHEMBL15577 | CN(C)CCCNCCCc1cccc2c1Oc1c(CCCNCCCN(C)C)cccc1C2(C)C |
CHEMBL3310654 | Cc1ccc2c(S(=O)(=O)NCCN)cc(S(=O)(=O)NCCN)c(O)c2n1 |
CHEMBL4543575 | CN(C)c1cc(CNc2ncnc3[nH]ncc23)ccn1 |
CHEMBL4543576 | Cc1c(C(=O)N2CCC(c3nc(-c4ccccc4)co3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2 |
CHEMBL4543577 | Cc1ccccc1CNc1nc2ccc([N+](=O)[O-])cc2nc1NCCCN(C)C |
CHEMBL4543578 | CCCCCCCCN1CCN(Cn2nc(-c3ccc(OC)cc3)oc2=S)CC1 |
CHEMBL4543579 | COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccccc3C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O |
CHEMBL4543580 | CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1 |
CHEMBL4543581 | CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(C#N)cc2)o1 |
CHEMBL4543582 | NCc1ccc(CNC2C3C4CC5C6C4C2C6C2(OCCO2)C53)cc1 |
CHEMBL15879 | CS[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)O)C1 |
CHEMBL15881 | CN1Cc2sc(Cl)cc2C(c2ccc(Cl)cc2)C1 |
CHEMBL15882 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(OC(C(=O)O)c2ccccc2)c(C(C)C)c1 |
CHEMBL15883 | O=C(Nc1ccc([N+](=O)[O-])cc1)OCCCc1c[nH]cn1 |
CHEMBL15884 | COc1ccc(C(CN(C)C)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)cc1 |
CHEMBL15806 | CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3CC(C)NC(C)C3)c(Cl)c21 |
CHEMBL15807 | COc1cccc2c(I)[nH]nc12 |
CHEMBL15808 | COc1ccc(NC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1N1CCN(C)CC1 |
CHEMBL15809 | Cn1c(=O)sc2cc(CCN3CCC(Cc4ccccc4)CC3)ccc21 |
CHEMBL3310361 | [N-]=[N+]=Nc1ccc(-c2csc(N/N=C(/Cc3ccccc3[N+](=O)[O-])C(=O)O)n2)cc1 |
CHEMBL4543368 | CCc1nccn1CC(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)N(C)C)C2 |
CHEMBL4543369 | CCOc1ccc(N2C(=O)[C@H](Oc3ccc(C=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 |
CHEMBL4543370 | COc1cc(/C=C(\C#N)C(=O)NCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F |
CHEMBL4543371 | O=C(COc1ccccc1)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1 |
CHEMBL4543372 | COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(C)C |
CHEMBL4543373 | O=C(O)[C@@H]1CCCN(C(=O)n2cnc(-c3ccc(-c4cnc(N5CCOCC5)nc4)cc3)n2)[C@H]1c1ccccc1 |
CHEMBL4543374 | Cc1nnc2c(SCC(=O)Nc3ccc(Br)cc3F)nc3ccccc3n12 |
CHEMBL4543375 | N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O |
CHEMBL4543376 | Clc1cccc(-c2cnc3sc(NCCc4ccncc4)nn23)c1 |
CHEMBL3310362 | [N-]=[N+]=Nc1ccc(-c2csc(N/N=C(\Cc3ccccc3[N+](=O)[O-])C(=O)O)n2)cc1 |
CHEMBL15829 | Cc1c(F)c(N2CCNCC2)cc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F |
CHEMBL15830 | S=C(Nc1ccccc1)OCCCc1c[nH]cn1 |
CHEMBL15831 | COc1ccc2c(O)cc(-c3ccccc3)nc2c1 |
CHEMBL15932 | COc1cccc2[nH]ncc12 |
CHEMBL15933 | Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)C4(CCN(C)CC4)CO5)cc3)c(C)c2)no1 |
CHEMBL4543403 | Cc1ccc2[nH]c(=S)n(-c3cc(Cl)ccc3C)c(=O)c2c1 |
CHEMBL15578 | C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15579 | NC1CCN(c2c(F)c(O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 |
CHEMBL15580 | CSC |
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