chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL16909 | Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1 |
CHEMBL16910 | CCc1[nH]c(O)nc1C(=O)c1ccccc1 |
CHEMBL17017 | NCCC[C@@H]1NC(=O)N(c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)c2)C1=O |
CHEMBL17018 | Brc1ccc2c(c1)CC=C(c1ccccc1)C(N1CCNCC1)=N2.O=C(O)/C=C/C(=O)O |
CHEMBL17020 | O=S(=O)(Nc1ccccc1SCc1ccc2ccccc2n1)C(F)(F)F |
CHEMBL17108 | O=C(CCCN1CCN(C2=Nc3ccccc3CC=C2c2ccc(Cl)cc2)CC1)c1ccc(F)cc1.O=C(O)/C=C/C(=O)O |
CHEMBL16780 | CCC(=O)N[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16781 | O=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1CCO |
CHEMBL16511 | CCCC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16512 | COc1cccc(C(=O)NCC2(c3ccccc3)CCC(=O)CC2)c1 |
CHEMBL4543426 | CC(C)(N)c1nc2c(c(=O)[nH]1)CCCCC2 |
CHEMBL16513 | O=c1c2nccnc2ncn1O |
CHEMBL17067 | CCCCCCCCCCC/C=C\C=C\SCCCC(=O)OC |
CHEMBL17068 | Cc1ccccc1N(CC(=O)O)C(=O)C1=C(C(=O)NCc2ccc(C(=N)N)cc2)CCC1 |
CHEMBL17069 | CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2cccs2)cc1 |
CHEMBL17070 | CCc1c(Sc2cc(Cl)cc(Cl)c2)n(COCCO)c(=S)[nH]c1=O |
CHEMBL16996 | COc1ccc(-c2nc(NCc3ccccc3)sc2-c2ccc(S(N)(=O)=O)cc2)cc1F |
CHEMBL16997 | CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)O)cc3)[nH]c2n(CCC)c1=O |
CHEMBL16998 | Cc1c(N2CC[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)cc(CC3CC3)c12 |
CHEMBL17112 | CCCCNC(=O)NCCNCC(O)c1ccccc1 |
CHEMBL17115 | OCC1CCC(n2cnc3c(S)ncnc32)O1 |
CHEMBL16515 | CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O |
CHEMBL16598 | O=c1n(-c2ccccc2)nc2c(NCc3ccccc3)nc3ccccc3n12 |
CHEMBL16599 | Cc1cc(-c2csc(NC(=O)C(=O)O)n2)ccc1O.NCCO |
CHEMBL16601 | CC(=O)Nc1ccc(CC(=O)NCCNCC(O)c2ccccc2)cc1 |
CHEMBL17071 | CS(=O)(=O)OCCF |
CHEMBL16804 | CCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16806 | CNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16807 | O=c1cc(-c2ccccc2)oc2cccc(O)c12 |
CHEMBL16808 | O=C(O)CCCCCCCNC(=O)c1ccccc1F |
CHEMBL3309473 | Nc1nccc(Oc2ccc(-n3cc(C(=O)Nc4ccc(F)cc4)ccc3=O)cc2F)c1Cl |
CHEMBL17083 | CCOC(=O)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1 |
CHEMBL17085 | N#C/C(=C(/O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1 |
CHEMBL17086 | CSc1cccc(N2CC(CNC(C)=O)OC2=O)c1 |
CHEMBL17087 | COCC(=O)NCCNCC(O)c1ccccc1 |
CHEMBL17088 | CC(C)(C)OC(=O)N[C@@H](C(=O)C(N)Cc1ccccc1)/C(O)=C/c1ccc([N+](=O)[O-])cc1 |
CHEMBL17341 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccccc4C(C)=O)cc3)[nH]c2n(CCC)c1=O |
CHEMBL17342 | COc1cccc(OC)c1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL17343 | C[S+]([O-])c1ccc(-c2nc3n(c2-c2ccc([S+](C)[O-])cc2)CC[S+]3[O-])cc1 |
CHEMBL17427 | CN(C[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1)C(=O)c1ccccc1 |
CHEMBL17428 | O=S(=O)(CCl)OCCF |
CHEMBL17280 | CCCCCCCCC#CC/C=C\C=C\Sc1ccc(C(=O)OC)cc1 |
CHEMBL17363 | O=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)c1ccc(C(F)(F)F)cc1 |
CHEMBL17364 | CC1C(=O)N(CCCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1 |
CHEMBL17365 | CCc1cccc(N(C(=O)C2=CCCC2C(=O)NCc2ccc(C(=N)N)cc2)C2CCCCC2)c1 |
CHEMBL17135 | COc1ccccc1-c1[nH]c(-c2ccc([S+](C)[O-])cc2)nc1-c1ccncc1 |
CHEMBL17136 | COc1ccc(C(=O)NCCCCCCCC(=O)O)c(O)c1 |
CHEMBL4543463 | CC(C)N(Cc1cccnc1)S(C)(=O)=O |
CHEMBL4543464 | Cc1cc2c(cc1C)NC(c1c(O)ccc3ccccc13)C1C(=O)CC(C)(C)CC1=N2 |
CHEMBL16868 | CCOC(=O)NCCNCC(O)c1ccccc1 |
CHEMBL16869 | COc1ccc(C(=O)/C=C/c2cc3ccccc3nc2Cl)c(OC)c1 |
CHEMBL16870 | CN(C)C(=O)C1C(C(=O)O)C2CC[C@H]1O2 |
CHEMBL17410 | CSc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17411 | N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O |
CHEMBL17412 | C=C(COC(=O)CCCCC[n+]1ccccc1)COC(=O)NCCCCCCCCCCCCCCCCCC.[Br-] |
CHEMBL17413 | C[C@@H]1[C@@H](O)CC[C@]2(C)CN(Cc3ccccc3)CC[C@@H]12 |
CHEMBL17429 | N#C/N=C1\N(CCCCCCOc2ccc(Cl)cc2)C(=O)CCN1c1ccncc1 |
CHEMBL17430 | Nc1nc(N)c2c(CSc3ccc(Cl)c(Cl)c3)c[nH]c2n1 |
CHEMBL17431 | COc1ccc(SCc2c[nH]c3nc(N)nc(N)c23)cc1OC |
CHEMBL17432 | O=c1[nH]c(=O)n(COCCO)cc1Cc1ccccc1 |
CHEMBL17177 | O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCC(C(=O)N2CCc3ccccc32)CC1 |
CHEMBL17366 | Cc1ccc2occ(CC3=NOS(=O)N3)c2c1 |
CHEMBL17367 | O=S1NC(Cc2coc3ccc(Br)cc23)=NO1 |
CHEMBL17447 | Clc1ccc(Cc2nnc(Cc3ccc(Cl)cc3)nn2)cc1 |
CHEMBL17448 | CS(=O)(=O)Nc1cccc(OCc2nc3ccccc3s2)c1 |
CHEMBL17449 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O |
CHEMBL17451 | COc1ccc(NC(=O)N2N=C(C)N(C(=O)Nc3ccc(OC)cc3)N=C2C)cc1 |
CHEMBL16871 | CC(=O)N1c2ccccc2Sc2ccc(-c3csc(NC(=O)C(=O)O)n3)cc21.NCCO |
CHEMBL16953 | Cc1ccc2c(c1)CC=C(c1ccccc1)C(N1CCN(CCO)CC1)=N2.O=C(O)/C=C/C(=O)O |
CHEMBL16954 | O=C(NCCNCC(O)c1ccccc1)C1CCCCC1 |
CHEMBL16955 | O=C(NCCNCC(O)c1ccccc1)c1ccccc1 |
CHEMBL17157 | CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 |
CHEMBL17158 | Cc1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc(C)c1O |
CHEMBL17159 | O=C(O)CCCCCCCCCNC(=O)c1ccccc1O |
CHEMBL17160 | O=C(O)CCCCNC(=O)c1ccccc1O |
CHEMBL17161 | CSc1cc(N)ccc1/N=N/c1ccc(S(N)(=O)=O)cc1 |
CHEMBL17178 | O=C(O)[C@H]1CCC[C@@H]1c1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1 |
CHEMBL17179 | CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccsc2)cc1 |
CHEMBL17180 | Nc1ccccc1C(=O)NCCCCCCCC(=O)O |
CHEMBL17181 | N=C(N)NCCC[C@@H]1NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)C1=O |
CHEMBL17452 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O |
CHEMBL17200 | O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1 |
CHEMBL17201 | O=C(/C=C/c1ccccc1)/C=C/c1ccccc1 |
CHEMBL17202 | CCCn1c(=O)c2nc(-c3ccc(/C=C/C(=O)Nc4ccccc4C(C)=O)cc3)[nH]c2n(CCC)c1=O |
CHEMBL17203 | O=C(O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL16957 | O=C(NCC1CCC1)OCCCc1c[nH]cn1 |
CHEMBL16958 | O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21 |
CHEMBL17043 | CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2ccc(F)cc2F)cc1 |
CHEMBL17044 | COc1ccc(OC)c(NCc2coc3nc(N)nc(N)c23)c1 |
CHEMBL17045 | CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 |
CHEMBL17243 | CCCCCCCC/C=C\C/C=C\C=C\Sc1ccc(C(=O)OC)cc1 |
CHEMBL17245 | COc1ccc(N(C(=O)c2ccccc2)[C@H]2CCC3C4CC[C@H]5N(C)C(=O)CC[C@]5(C)C4CC[C@@]32C)cc1 |
CHEMBL17246 | CN1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1 |
CHEMBL3309657 | COc1ccc(C2C3=C(COC3=O)Nc3c2c2cccnc2c2ncccc32)c(OC)c1OC |
CHEMBL17265 | CSc1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17266 | CC(C)(C)OC(=O)N[C@@H](C(=O)C(N)c1ccccc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1 |
CHEMBL17267 | O=S(=O)(CI)OCCCl |
CHEMBL17344 | O=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)C(F)(F)F |
CHEMBL3309721 | CCCc1nc2cccc(F)c2c2nc(N)nn12 |
CHEMBL17204 | [N-]=[N+]=Nc1ccc(-c2nc(-c3ccncc3)c(-c3cccc(I)c3)[nH]2)cc1 |
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