chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL17332 | O=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CHEMBL17272 | Cc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL17350 | C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 |
CHEMBL17352 | COc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1 |
CHEMBL17354 | CSc1sc(-c2cc[nH]n2)c2c1C(=O)CC(C)(C)C2 |
CHEMBL17124 | CC(C)(C)OC(=O)N[C@@H](C(=O)[C@@H](N)Cc1ccccc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1 |
CHEMBL17125 | Cc1nc(=O)c(C#N)c(NCc2cccnc2)[nH]1 |
CHEMBL17126 | CS(=O)(=O)c1ccc(-c2sc(-c3ccccc3Cl)nc2-c2cc(F)ccc2F)cc1 |
CHEMBL16855 | CON(C)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 |
CHEMBL16856 | CC(C)C(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16793 | CCc1c(Sc2cc(C)cc(C)c2)n(COCCO)c(=S)[nH]c1=O |
CHEMBL16795 | Cn1c2ccccc2c2c3c(c(-c4ccccc4)cc21)CNC3=O |
CHEMBL16796 | OC(C(COCc1ccc(Cl)cc1)OCc1ccccc1)C(O)C(COCc1ccc(Cl)cc1)OCc1ccccc1 |
CHEMBL16797 | CS(=O)(=O)c1ccc(-c2sc(CCCc3ccccc3)nc2-c2ccc(F)cc2)cc1 |
CHEMBL16878 | CC(C)(C)c1cc(-c2nnc(N=C(N)N)o2)cc(C(C)(C)C)c1O |
CHEMBL17334 | O=CNCc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 |
CHEMBL17421 | O=S1NC(Cc2c[nH]c3ccc(Br)cc23)=NO1 |
CHEMBL17422 | CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL17423 | COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC |
CHEMBL17424 | CC1(C)CC(=O)c2c(SSc3nccs3)sc(-c3cc[nH]n3)c2C1 |
CHEMBL17356 | O=S(=O)(OCCCl)c1ccc(F)cc1 |
CHEMBL17437 | CC(C)NCc1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1 |
CHEMBL17438 | CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N |
CHEMBL17439 | OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCCOc2ccccc2)CC1 |
CHEMBL17440 | OCCCCCCCCCCCCO |
CHEMBL3309773 | O=C(O)c1cn(C2CC2)c2ccc(Cc3ccccc3)cc2c1=O |
CHEMBL16857 | C#CCN(C)[C@@H](C)Cc1ccccc1 |
CHEMBL16860 | CC(=O)NC[C@H]1CN(c2ccc3ccccc3c2)C(=O)O1 |
CHEMBL16861 | Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 |
CHEMBL16943 | COc1cc(N2CC(CNC(C)=O)OC2=O)ccc1C(C)=O |
CHEMBL16944 | O=C(O)[C@@H]1C[C@H]2C[C@@H](c3ccccc3-c3nn[nH]n3)CC[C@H]2CN1 |
CHEMBL3309841 | O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccccc3Cl)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 |
CHEMBL16879 | Cc1cc(CNCCO)c(O)c(CNCCO)c1 |
CHEMBL16881 | COc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 |
CHEMBL16882 | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@H](OC(=O)NCCO)CC1 |
CHEMBL16883 | COc1cc(Br)c(OC)c(CC(C)N)c1 |
CHEMBL3309843 | Fc1ccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccccc3)nc(Nc3ccc(F)cc3)n2)cc1 |
CHEMBL17426 | CC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)c1 |
CHEMBL17167 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C(=O)NC)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL17168 | CCCCCCCCCCCC(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1 |
CHEMBL3309659 | O=C1OCC2=C1C(c1cc(F)c(F)c(F)c1)c1c(c3cccnc3c3ncccc13)N2 |
CHEMBL17441 | NCCCCNc1nc(N)c2cc(-c3ccccc3)ccc2n1 |
CHEMBL17192 | C/C=C1\C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1 |
CHEMBL17193 | CN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL17194 | CCCCCN(C(=O)CC)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL16945 | CNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 |
CHEMBL16947 | O=C(/C=C/c1ccccn1)c1ccccc1 |
CHEMBL17031 | O=C1NCc2c(-c3ccccc3)cc3[nH]c4ccccc4c3c21 |
CHEMBL16965 | Nc1nc(NCc2cccc(CNS(=O)(=O)c3cccc4ccccc34)c2)nc2ccccc12 |
CHEMBL16966 | CCCS(=O)(=O)N(c1cccc(OCc2ccc3ccccc3n2)c1)S(=O)(=O)CCC |
CHEMBL16967 | CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(C)=O)C1=N |
CHEMBL16968 | CCCc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O |
CHEMBL16969 | CC(=O)c1ccccc1NC(=O)COc1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3[nH]2)cc1 |
CHEMBL16970 | Cc1cccc(C(=O)NCCCCCCCC(=O)O)c1O |
CHEMBL17169 | CCCS(=O)(=O)Nc1cccc(OCc2nc3ccccc3n2C)c1 |
CHEMBL17170 | CCCCS(=O)(=O)Nc1cccc(OCc2nc3ccccc3s2)c1 |
CHEMBL17171 | N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O |
CHEMBL17253 | CCN(C(=O)C1=CCCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1 |
CHEMBL17254 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccc(F)c(F)c2)c2ccc(F)c(F)c2)CC1 |
CHEMBL17273 | CS(=O)(=O)c1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1 |
CHEMBL587 | CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2 |
CHEMBL17275 | CC(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17032 | C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)C1=O |
CHEMBL17034 | O=C(O)CCCCCCCNC(=O)c1c(O)cccc1O |
CHEMBL17127 | Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccco3)nn12 |
CHEMBL17128 | CN1Cc2c(-c3ccccc3)cc3c(c2C1=O)c1ccccc1n3C |
CHEMBL17054 | COc1ccc(-c2c(-c3ccccc3)nc3n2CCS3)cc1 |
CHEMBL17056 | CC(CNC(=O)C1CCCCC1)NCC(O)c1ccccc1 |
CHEMBL17057 | CC(CNC(=O)Cc1ccccc1Cl)NCC(O)c1ccccc1 |
CHEMBL17058 | CC(=O)N1CCC(c2ccc(O)cc2)C1C(=O)N[C@H]1CCSCC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O |
CHEMBL17255 | C=C(Br)S(=O)(=O)OCCCl |
CHEMBL17257 | C[C@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@H](CC(=O)O)c2ccccc2)C1=O |
CHEMBL17335 | CCCC1=NN(C(=O)OC)C(CCC)N=N1 |
CHEMBL17336 | CN(C(=O)[C@H](N=C=S)c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1 |
CHEMBL17357 | NCCc1ccc(O)c2nc(O)sc12 |
CHEMBL17358 | O=C(O)c1ccc(S(=O)(=O)Nc2cccc(OCc3ccc4ccccc4n3)c2)cc1 |
CHEMBL17360 | COc1ccc(N(CCCl)CCCl)cc1 |
CHEMBL17361 | COC(=O)N1C(c2ccccc2)=NN=C(c2ccccc2)N1C(=O)OC |
CHEMBL17362 | CCCOC(=O)/C=C/c1ccc(O)c(O)c1 |
CHEMBL17129 | CC1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)NC2C3CC4CC(C3)CC2C4)C1=O |
CHEMBL17130 | CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C |
CHEMBL17131 | NC(=O)N(c1c(F)cccc1F)c1nc(-c2ccccc2F)nc2c1ncn2Cc1ccccc1 |
CHEMBL16862 | CC(C)C(=O)NCCNCC(O)c1ccccc1 |
CHEMBL16863 | CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4N(C=O)CCC(C)(C)C)C3CC[C@@H]12 |
CHEMBL16798 | O=C(O)CCCCCCCNC(=O)c1cccc(O)c1 |
CHEMBL16799 | CC(C)(C)c1ccc2c(c1)C(N1CCCC1=O)[C@H](O)C(C)(C)O2 |
CHEMBL16800 | CCCCCCCCC#CC/C=C\C=C\Sc1ccccc1C(=O)OC |
CHEMBL16803 | CC(C)C(=O)NCCNCC(O)c1ccc(NS(C)(=O)=O)cc1 |
CHEMBL16884 | N#CCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O |
CHEMBL17338 | CCc1[nH]c(O)nc1C(=O)c1ccc(-n2ccnc2)cc1 |
CHEMBL17339 | CC1(C)NC(c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)[nH]3)cc2)=NO1 |
CHEMBL17481 | O=C(c1ccccc1)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17482 | Cc1nc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)[nH]3)cc2)no1 |
CHEMBL17442 | COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC |
CHEMBL17443 | COc1cccc(/C=C/C(=O)c2ccc(Br)cc2)c1OC |
CHEMBL17444 | CCOC(=O)/C=C/c1cc(OC)c2c(c1OC)C(=O)c1ccccc1C2=O |
CHEMBL17445 | NCc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17446 | O=C1Nc2ccc(F)cc2C(C#Cc2ccco2)(C(F)(F)F)O1 |
CHEMBL16864 | O=C(O)CCCCCCCNC(=O)c1ccc(Br)cc1 |
CHEMBL16866 | CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)[nH]c2n(CC)c1=O |
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