chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL12885 | Cc1cccc(C)c1NC(=O)N(CCCl)N=O |
CHEMBL12910 | O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1 |
CHEMBL12911 | CCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL12998 | CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1 |
CHEMBL1163466 | CCNC(=O)/C=C/c1ccc(O)cc1 |
CHEMBL12999 | CCc1ccc(C2(C)OC2c2ccc(C(=O)O)cc2)cc1CC |
CHEMBL12846 | O=C1Nc2cccc3c2C1(CCCCN1CCC(c2ccccc2)CC1)CCC3 |
CHEMBL12847 | CCOC(=O)Nc1ccc(C(=O)CCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)cc1 |
CHEMBL6993 | Nc1nc2ccccc2c(=O)[nH]1 |
CHEMBL12938 | CSc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1 |
CHEMBL524 | COc1ccc(OC)c(C(O)C(C)N)c1 |
CHEMBL12951 | CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1cccc(C(F)(F)F)c1)C(C)C |
CHEMBL12952 | COc1ccc2cc(C(C)C(=O)O)ccc2c1 |
CHEMBL12953 | O=C(O)COc1cccc(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)c1 |
CHEMBL12954 | N#CC(Cc1ccccc1)NC(=O)CN |
CHEMBL12955 | COc1ccc(C(=O)c2c(C)n(CCN3CCNCC3)c3ccccc23)cc1 |
CHEMBL12956 | O=C(O)CCc1c(Br)[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c1CC(=O)O |
CHEMBL12957 | NCc1cccc(Cl)c1 |
CHEMBL12887 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCO[C@H]12)c1csc(N)n1 |
CHEMBL1163462 | Nc1ncnc2c1Cc1ccccc1O2 |
CHEMBL12976 | CC1(C)CCSc2ccc(/N=N/c3ccc(C(=O)O)cc3)cc21 |
CHEMBL12977 | CC12CCC(=O)C=C1[C@H]1C[C@H]1C1C2CCC2(C)C1CCC21CCC(=O)O1 |
CHEMBL1163463 | CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O |
CHEMBL12978 | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(F)cc1 |
CHEMBL13000 | C/C(=C\c1cc(C(=O)Cc2ccccc2)cn1C)C(=O)NO |
CHEMBL13001 | CC1(C)CCC(C)(C)c2cc3c(cc21)C=C(c1ccc(C(=O)O)cc1)C3 |
CHEMBL13084 | CCCCn1c(=O)c2c(nc3n(Cc4cccs4)c(O)c(CCC)c(=O)n23)n(CCCC)c1=O |
CHEMBL13085 | CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCc1ccccc1 |
CHEMBL13086 | CN(C)CCc1c[nH]c2sccc12 |
CHEMBL13019 | CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccc(Cl)cc1)C(C)C |
CHEMBL13020 | CC(C)c1ccc2c(c1)CC[C@H]1C(=O)CCC[C@]21C |
CHEMBL13022 | C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(C(C)(C)C)cc1 |
CHEMBL12756 | COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1ccccc1 |
CHEMBL12757 | COc1cc(NC(C)CCCN)c2nccc(C)c2c1Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CHEMBL13047 | CCCCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O |
CHEMBL13048 | COc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 |
CHEMBL13050 | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)C1CCCC1 |
CHEMBL13051 | O=C1NCCN1CCCCCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 |
CHEMBL13062 | CC(C)N(CCC(CCN(C)C)(C(N)=O)c1ccc(C(C)(C)C)cc1)C(C)C |
CHEMBL13063 | CC(=O)O.NC(N)=NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCSCCc1ccc([N+](=O)[O-])cc1 |
CHEMBL13064 | CC(C)c1ccc(C(C)C)c(/N=N/c2ccc(C(=O)O)cc2)c1 |
CHEMBL13065 | CC1(C)CCC(C)(C)c2cc(/C(=C/c3ccc(C(=O)O)cc3)C(F)(F)F)ccc21 |
CHEMBL13066 | CC(C)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1C(C)C |
CHEMBL13067 | COC(=O)c1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1 |
CHEMBL13087 | CP(=O)(O)C(O)c1cc([N+](=O)[O-])cc2nc(O)c(O)nc12 |
CHEMBL12824 | NCCCC[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1 |
CHEMBL12825 | c1ccc(CCN2CCc3c(n(CCCN4CCCCC4)c4ccccc34)C2)nc1 |
CHEMBL12826 | CC(=O)NC(Cc1ccccc1)C(=O)NCC(=N)S |
CHEMBL12759 | C/N=C(\S)NCCSCc1c[nH]c2ccccc12 |
CHEMBL12760 | Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C(=O)NO |
CHEMBL13179 | CNCc1ccc(Cl)c(C(F)(F)F)c1.Cl |
CHEMBL12844 | CC(C)c1ccccc1Sc1c(O)cc(-c2ccccc2)oc1=O |
CHEMBL12778 | CC(C)NS(=O)(=O)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2 |
CHEMBL12779 | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc1)C(=O)CCCC2 |
CHEMBL12780 | O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1 |
CHEMBL12781 | CN(C)Cc1ccc(CSCc2ccc(-c3ccc(CSCc4ccc(CN(C)C)o4)cc3)cc2)o1 |
CHEMBL12801 | Clc1ccc2[nH]c3c(c2c1)CCN(CCc1ccc2ccccc2n1)C3 |
CHEMBL12802 | COc1cc(NC(C)CCCN)c2ncccc2c1Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
CHEMBL12803 | CC12C=CC(=O)C=C1[C@H]1CC1C1C2CCC2(C)C1CCC21CCC(=O)O1 |
CHEMBL12804 | O=P(O)(O)Cc1cc(F)cc2nc(O)c(O)nc12 |
CHEMBL4543218 | O=C(Nc1cccc2[nH]ccc12)c1cc2ccc(I)cc2s1 |
CHEMBL4543219 | C[C@]1(C(=O)NCCOc2ccc(C3CCCCC3)cc2)CO[C@@H](c2ccccc2)OC1 |
CHEMBL12805 | CCOC(=O)C1(NC(=O)N(CCCl)N=O)CCCC1 |
CHEMBL12827 | CC(C)(C)C1CCC(NC(=O)N(CCCl)N=O)CC1 |
CHEMBL12828 | CN1[C@H]2CC[C@@H]1C[C@@H](N(c1ccccc1)c1ccc(C(=O)N3CCCC3)cc1)C2 |
CHEMBL12912 | CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)cc1 |
CHEMBL527 | CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O |
CHEMBL12914 | Cc1cccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)c1 |
CHEMBL12936 | CCOC(=O)c1cn(NC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O.CS(=O)(=O)O |
CHEMBL12937 | CN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1 |
CHEMBL13018 | O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNC(=O)NCCc4ccncc4)c3)cc21 |
CHEMBL512 | CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 |
CHEMBL12864 | CCCCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)c1 |
CHEMBL12866 | Cc1ccc(C(CCN(C(C)C)C(C)C)(CCN(C(C)C)C(C)C)C(N)=O)cc1 |
CHEMBL12867 | CCN(CC)CCOc1ccc(/C(=C/Cc2ccccc2)c2ccc(O)cc2)cc1 |
CHEMBL98 | O=C(CCCCCCC(=O)Nc1ccccc1)NO |
CHEMBL12888 | CCCCn1c(=O)c2c(nc3n(Cc4ccccc4)c(O)c(CCC)c(=O)n23)n(CCCC)c1=O |
CHEMBL12889 | COc1cccc(OC)c1OC(=O)C(CCS(C)(=O)=O)N1CCOCC1 |
CHEMBL12890 | Cn1cc(C(=O)c2cccc3ccccc23)cc1/C=C/C(=O)NO |
CHEMBL12892 | NCc1ccccc1F |
CHEMBL12915 | COc1cc(OC)c(C2CC[C@@H]2N)cc1OC |
CHEMBL12916 | Cc1cccc(/N=N/c2ccc(C(=O)O)cc2)c1 |
CHEMBL12917 | CC1(C)Cc2cc(Cl)cc(Cl)c2C=[N+]1[O-] |
CHEMBL13002 | O=C(O)CCCCCC(=O)N1CCC2(CCN(c3ccncc3)CC2)C1 |
CHEMBL13003 | O=S(=O)(CCCc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 |
CHEMBL12668 | CC(C)c1ccc2c(c1)CC[C@H]1[C@@H](CO)[C@@H](O)CC[C@]21C |
CHEMBL12670 | O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C1CCCCC1)N1CCC(CCF)CC1 |
CHEMBL12671 | CC(C)c1ccccc1Sc1c(O)cc(-c2ccc([N+](=O)[O-])cc2)oc1=O |
CHEMBL12672 | CC(=O)O.CCN(CCc1ccc(Br)cc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL12958 | O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1cccc(I)c1 |
CHEMBL12959 | CCCC/C=C(/c1ccc(O)cc1)c1ccc(OCCN(CC)CC)cc1 |
CHEMBL12960 | CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1cccc(Cl)c1)C(C)C |
CHEMBL12961 | CC(C)(C)c1ccc(C2OC2c2ccc(C(=O)O)cc2)cc1 |
CHEMBL13111 | COC(=O)c1ccccc1OCC(O)CNC(C)(C)CNC(=O)N1CCOCC1 |
CHEMBL12894 | O=[N+]([O-])c1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1 |
CHEMBL12982 | CC(C)N(CCC(CCN1CCCCCC1)(C(N)=O)c1ccccc1)C(C)C |
CHEMBL12983 | Cn1cc(C(=O)c2ccccc2)cc1C=C(C(=O)NO)C(=O)NO |
CHEMBL12984 | COC(=O)c1ccccc1OCC(O)CNC(C)(C)CNC(N)=O |
CHEMBL12985 | CCC(CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C)CC(F)(F)F |
CHEMBL12986 | Cn1cc(C(=O)c2ccccc2)cc1CC(=O)NO |
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