chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL17877 | CCCC1=NN(C(=O)Nc2cccc(Cl)c2)C(CCC)=NN1C(=O)Nc1cccc(Cl)c1 |
CHEMBL17878 | CC1Cc2c[nH]nc2-c2ccccc21 |
CHEMBL17880 | O=S1NC(Cc2cc3cc(F)ccc3o2)=NO1 |
CHEMBL3310074 | CONC(=O)[C@H](Cc1cnc(C(C)(C)C)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(C(C)(C)C)[nH]1 |
CHEMBL18092 | CN(c1ccccc1)c1cc(NCc2ccco2)c(S(=O)(=O)[O-])cc1S(N)(=O)=O.[Na+] |
CHEMBL18093 | CC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Br)cc1 |
CHEMBL18180 | CCCOC(=O)N1N=C(C)N=NC1C |
CHEMBL18182 | Cc1ccc(-c2[nH]c(S(C)(=O)=O)nc2-c2ccccc2)cc1 |
CHEMBL17825 | CCCCCCC(C(C)O)n1cnc(C(N)=O)c1 |
CHEMBL17565 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccccc2)c2ccc(F)cc2)CC1 |
CHEMBL17566 | O=c1[nH]c(=O)n(COC(CO)CO)cc1Cc1cccc(Oc2ccc(F)cc2)c1 |
CHEMBL17567 | C/C=C\COC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 |
CHEMBL17568 | O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1 |
CHEMBL17850 | CC(C)(C)C(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 |
CHEMBL17852 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CO[C@@H]2CCS(=O)(=O)[C@@H]2C1 |
CHEMBL17854 | O=S1NC(Cc2cc3ccccc3s2)=NO1 |
CHEMBL17855 | C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O |
CHEMBL17856 | Cn1ccc(-c2ccccc2NCC2=NCCN2)n1 |
CHEMBL17967 | NS(=O)(=O)c1cc(S(=O)(=O)[O-])c(S(=O)(=O)C2CCCCC2)cc1NCc1ccco1.[Na+] |
CHEMBL17968 | CCCCCCCNC(=O)CCCC(=O)Nc1cccc(Sc2ccc(Br)cc2NC(=O)CCN2CCN(C)CC2)c1 |
CHEMBL17969 | CCC[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O |
CHEMBL17970 | Cc1cc(C)cc(OCC(=O)N[C@H](Cc2ccccc2)[C@H](O)C[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)N2CCCNC2=O)c1 |
CHEMBL17973 | c1cc(OCCCc2nnn[nH]2)cc(OCc2cc3ccccc3cn2)c1 |
CHEMBL17974 | COc1cccc(Oc2cccc(Cc3cn(COCCO)c(=O)[nH]c3=O)c2)c1 |
CHEMBL17903 | CCCCC/C=C\C/C=C\C/C=C\C=C\C1CCCC(=O)C1 |
CHEMBL18641 | C[C@H](N)[C@@H](C)c1c[nH]cn1 |
CHEMBL19500 | NC[C@H]1O[C@@H](O[C@@H](CNCc2ccc(SC(F)(F)F)cc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F |
CHEMBL17994 | Fc1ccc(-c2[nH]c(SC(F)(F)C(F)F)nc2-c2ccc(Cl)cc2)cc1 |
CHEMBL17995 | O=[N+]([O-])c1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccc(F)cc2)cc1 |
CHEMBL17650 | O=S(=O)(CCC(F)(F)F)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
CHEMBL17652 | CCN(C(=O)c1cn(-c2cc(OC)cc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1.[Cl-] |
CHEMBL17653 | O=C1O[C@@H](CO)CN1n1cccc1 |
CHEMBL17655 | CCSCCCn1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL17656 | COCCN(CCOC)c1nc(C)nc2c1sc(=O)n2-c1c(C)cc(C)cc1C |
CHEMBL17657 | Cc1n[nH]c(-c2ccccc2NCC2=NCCN2)n1 |
CHEMBL4543367 | Cc1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1NS(C)(=O)=O |
CHEMBL3310147 | O=C(Cc1ccccc1)Nc1onc(-c2c(F)cccc2F)c1-c1ccncn1 |
CHEMBL17943 | COc1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
CHEMBL17944 | Cc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1 |
CHEMBL17945 | c1ccc2sc(C3(N4CCCCCC4)CCCCC3)cc2c1 |
CHEMBL17946 | CCCCCCCn1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL17947 | O=S(=O)(Nc1cccc(OCc2csc3ccccc23)c1)C(F)(F)F |
CHEMBL4543402 | NC(=O)C(SC1CCOCC1)c1ccccc1 |
CHEMBL18062 | CCCn1c(N2CCN(C)CC2)nc2ccccc21 |
CHEMBL18063 | CN(Cc1ccco1)c1cc(Oc2ccccc2)c(S(N)(=O)=O)cc1S(=O)(=O)[O-].[K+] |
CHEMBL18064 | NCc1cccs1.NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2cccs2)cc1Cl |
CHEMBL18065 | c1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1 |
CHEMBL18066 | Cc1ccccc1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CCCNC1=O |
CHEMBL18067 | CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O |
CHEMBL18068 | C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O |
CHEMBL4543412 | O=c1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)[nH]1 |
CHEMBL4543413 | C=C(C)C(=O)Oc1cccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4cccc(OC(=O)C(=C)C)c4)c(F)c3F)c(F)c2F)c1 |
CHEMBL4543414 | Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3c(C)nn(C)c3C(N)=O)cc2)n[nH]1 |
CHEMBL18069 | Cn1ncnc1-c1ccccc1NCC1=NCCN1 |
CHEMBL18070 | CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCc3ccccn3)c2)CC1 |
CHEMBL17996 | Cc1cc(Cl)ccc1-c1n[nH]c(-c2ccccc2)n1 |
CHEMBL17997 | CCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1 |
CHEMBL17998 | CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 |
CHEMBL18089 | CC(C)OC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1 |
CHEMBL18090 | c1ccc(CNCCSSCCNCc2ccccc2)cc1 |
CHEMBL3310143 | Cc1ccc(C)c(CC(=O)Nc2onc(-c3ccc(F)cc3)c2-c2ccncn2)c1 |
CHEMBL17741 | COc1ccc(-c2nc3n(c2-c2ccc(F)cc2)CCS3)cc1 |
CHEMBL17742 | CCOCCn1c(N2CCN(Cc3ccccc3)CC2)nc2ccccc21 |
CHEMBL17743 | CCOCCn1c(N2CCN(c3ccccc3)CC2)nc2ccccc21 |
CHEMBL17744 | COc1ccc(-c2nc(SC)n(C)c2-c2ccc(OC)cc2)cc1 |
CHEMBL17745 | Cc1ccccc1N(CC(=O)O)C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1 |
CHEMBL18037 | O=C(O)[C@@H]1CC=CC[C@@H]1c1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1 |
CHEMBL18038 | O=C(CCCCNc1c2ccccc2nc2ccccc12)Nc1ccc(N(CCCl)CCCl)cc1 |
CHEMBL18039 | Cc1ccc(-c2nc(SC(F)(F)C(F)F)[nH]c2-c2ccc(C)cc2)cc1 |
CHEMBL18040 | CC1(O)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1 |
CHEMBL18041 | COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |
CHEMBL18156 | c1ccc(-c2nc3n(n2)CCc2ccccc2-3)cc1 |
CHEMBL18157 | CCCCCCCCCCCCCCCCOCC(OC(C)=O)C(C)OP(=O)([O-])OCC[N+](C)(C)C |
CHEMBL18158 | COc1c(C)c(O)c2c(c1O)c(COC(N)=O)c1n2C[C@@H]2[C@H]1N2C |
CHEMBL3310106 | O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 |
CHEMBL18178 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)C(=O)NO |
CHEMBL18179 | CC1=NN(C(=O)OCCC(C)C)C(C)N=N1 |
CHEMBL17899 | COc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3ccccc32)cc1 |
CHEMBL17901 | O=C1Nc2ccc(Cl)cc2C(C#Cc2cncs2)(C(F)(F)F)O1 |
CHEMBL17902 | O=C1Nc2ccc(Cl)cc2C(OCC2CC2)(C(F)(F)F)O1 |
CHEMBL17826 | O=S1NC(Cc2ccc(Br)cc2F)=NO1 |
CHEMBL17828 | NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1 |
CHEMBL17831 | Cc1cccc(S(=O)(=O)N[C@@H](CNC(=O)C[C@@H]2CC(c3ccc(C(=N)N)cc3)=NO2)C(=O)O)c1.O=C(O)C(F)(F)F |
CHEMBL17832 | CCS(=O)(=O)Nc1cccc2cc(OCc3ccc4ccccc4n3)ccc12 |
CHEMBL18140 | O=S(=O)(CC(F)(F)F)Nc1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL18142 | COc1ccc(-c2nc(C(=O)N3CCN(C(=O)NC(C)C)CC3)sc2-c2ccc(OC)cc2)cc1 |
CHEMBL18143 | CCCCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N |
CHEMBL17881 | CCCCCCC(C(C)O)n1cnc(C(=O)NCCC)c1 |
CHEMBL17883 | CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)NO |
CHEMBL17884 | CC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3 |
CHEMBL17885 | Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(CCc3ccccc3)CC1)[C@H]2O |
CHEMBL17548 | COc1cc(C(C)=O)ccc1OCCCN1CCN(Cc2ccccc2)CC1 |
CHEMBL17549 | COc1cc(C(C)=O)ccc1OCCCN1CCC(C(OC)(c2ccccc2)c2ccccc2)CC1 |
CHEMBL17550 | CNCCc1ccc(O)c2nc(O)sc12 |
CHEMBL17551 | Nc1ccc2[nH]ncc2c1 |
CHEMBL17552 | CNCc1ccc([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)s1 |
CHEMBL17569 | CC1(c2ccc(NC(=N)N)cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)C1=O |
CHEMBL17570 | CN(C)CCCOc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 |
CHEMBL17571 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1CS(=O)(=O)C1 |
CHEMBL17857 | CNC(=O)C1CC(n2cnc3c(NCc4cccc(I)c4)ncnc32)C(O)C1O |
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