chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4543323 | O=S(=O)(NCc1cc2ccccc2s1)c1cccc(F)c1 |
CHEMBL14533 | COc1cc(/C=C/CO)ccc1OCC(O)CNC(C)C |
CHEMBL14535 | CC(C)NCC(O)COc1cc(/C=C/CO)ccc1Br |
CHEMBL14536 | COc1ccccc1-c1cc(O)c2cc3c(cc2n1)OCO3 |
CHEMBL14537 | Cc1cc([C@@H]2C[C@@H](CO)CN2C)on1 |
CHEMBL14743 | Cc1cc([C@@H]2C[C@@H](C)CN2C)on1 |
CHEMBL14834 | CCC(c1ccc(O)cc1Br)C(CC)c1ccc(O)cc1Br |
CHEMBL14835 | CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCC1 |
CHEMBL14836 | CCOC(=O)c1cccc(N/N=C2\CCC(C)n3c2ncc(C(=O)O)c3=O)c1 |
CHEMBL14856 | CCCCOc1c2cnnc-2[nH]cc1C(O)c1ccccc1 |
CHEMBL14857 | [O-][n+]1ccc2ncn(CCOc3ccc(Cc4ccccc4)cc3)c2c1 |
CHEMBL14859 | O=C(O)c1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1 |
CHEMBL14945 | CC1CC/C(=N\Nc2ccccc2)c2ncc(C(N)=O)c(=O)n21 |
CHEMBL14946 | CCOc1ccc(-c2n[n+]3ccccc3c3ccc4ccccc4c23)cc1 |
CHEMBL14787 | Cc1nccc2c1[nH]c1ccc(F)cc12 |
CHEMBL14788 | CC1CC/C(=N\Nc2cccc(C(F)(F)F)c2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL14789 | c1ccc(Cc2ccc(OCCn3cnc4ncncc43)cc2)cc1 |
CHEMBL3310024 | Cc1ccc(/C=C/C(=N/NC(=O)c2snnc2C)c2ccc(Cl)cc2)cc1 |
CHEMBL4543335 | C=C(C)[C@@H]1C/C=C(\C)[C@H](O[N+](=O)[O-])CCC2=C[C@@H]1OC2=O |
CHEMBL4543336 | CC(C)=CCC/C(C)=C/CC1Cc2c(OCCCNC(=O)c3ccco3)cc(=O)n(CCCO)c2CC1(C)C |
CHEMBL4543337 | CCCCCCCCCCSC(CCCCCCCCCC)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O |
CHEMBL3310025 | Cc1cccc(/C=C/C(=N/NC(=O)c2snnc2C)c2ccc(Cl)cc2)c1 |
CHEMBL14907 | CCn1c(=O)n(Cc2nc3ccccc3n2CC(=O)c2ccccc2)c2ccccc21 |
CHEMBL14909 | CCCCCOc1ccccc1-c1ncc(-c2nn[nH]n2)c(O)n1 |
CHEMBL14910 | CC1(C)CCc2c(c3ccccc3c3nc4ccccc4nc23)O1 |
CHEMBL14911 | COc1cccc(C2(C)c3cc(C(=O)O)sc3C(=O)c3c2c2ccccc2n3C)c1 |
CHEMBL14837 | Cl.Oc1ccc(C(O)c2ncc[nH]2)cc1O |
CHEMBL14838 | NCCC[C@H](N)CC(=O)NC1CNC(=O)[C@H](C2C[C@@H](O)N=C(N)N2)NC(=O)/C(=C/Nc2ccc(Cl)c(Cl)c2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O |
CHEMBL14839 | Cc1cc([C@H]2C[C@H](C)CN2C)on1 |
CHEMBL14922 | CCCOc1ccccc1-c1ncc(-c2nn[nH]n2)c(O)n1 |
CHEMBL14923 | COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC12 |
CHEMBL14924 | COC(=O)C1C(c2ccc(C=C(Br)Br)cc2)CC2CCC1N2C |
CHEMBL14925 | Nc1ncnc2c1ncn2C1CCC(CO)O1 |
CHEMBL14947 | CC1CC/C(=N\Nc2ccc(C(=O)O)cc2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL14948 | CCCN(CCC)C(=O)c1ccccc1CN(CC)Cc1ccccc1 |
CHEMBL14949 | CC(N)C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 |
CHEMBL14677 | O=C(Nc1ccc(Cl)nc1)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL14678 | COc1cc(-c2cc(O)c3cc4c(cc3n2)OCO4)cc(OC)c1OC |
CHEMBL14874 | CN(CCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)CCS(C)(=O)=O |
CHEMBL14875 | CCC(=O)c1ccc2c(c1)sc(=O)n2CCCN1CCCCC1 |
CHEMBL14876 | CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCCC1 |
CHEMBL14878 | CS(=O)(=O)CCCn1c(Cn2c(=O)n(CCCCC#N)c3ccccc32)nc2ccccc21 |
CHEMBL14879 | Cc1nnc(C2CN3CCC2CC3)o1 |
CHEMBL14633 | CN(C)c1cccc(-c2cc(O)c3ccccc3n2)c1 |
CHEMBL14636 | COc1ccc(NC(=O)c2c(O)c3cccnc3n(-c3ccccc3)c2=O)cc1 |
CHEMBL14926 | Nc1cc(CSc2ccccc2)c2nc(N)nc(O)c2c1 |
CHEMBL14927 | CCC(c1ccc(O)c(N)c1)C(CC)c1ccc(O)c(N)c1 |
CHEMBL14655 | CCCCCC(O)/C=C/[C@@H]1CCC(=O)N1CCCCCCC(=O)O |
CHEMBL14656 | CN(CCCN1CCCCC1)c1c2c(nc3ccccc13)CCCC2 |
CHEMBL14657 | c1ccc2c(NCCN3CCCCC3)c3c(nc2c1)CCCC3 |
CHEMBL14679 | Cn1c(=O)sc2ccccc21 |
CHEMBL14681 | C=C(C)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1 |
CHEMBL14682 | Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 |
CHEMBL14767 | CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CS2 |
CHEMBL14768 | CC1CC/C(=N\Nc2cccc(C(=O)O)c2)c2nccc(=O)n21 |
CHEMBL3309989 | Nc1nc2c3ccc(S(N)(=O)=O)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL14967 | O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1C=CC=CC=N1)c1ccccc1 |
CHEMBL14969 | O=c1c(-c2ccc(Cl)cc2Cl)cccn1C(CN1CCCC1)c1ccccc1 |
CHEMBL14971 | CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 |
CHEMBL14720 | CC(C)Cc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1 |
CHEMBL14721 | CCC#CCCc1c[nH]cn1 |
CHEMBL14722 | Cn1cncc1CCN |
CHEMBL14725 | O=C(O)c1cn2c3c(nc(O)c2n1)-c1ccc(F)cc1C3 |
CHEMBL545 | CCO |
CHEMBL14726 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3)nc1)CC2 |
CHEMBL14658 | Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cc(Cl)c1Cl |
CHEMBL14659 | CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)C(Sc3nc(=O)c(=O)[nH]n3C)S(=O)(=O)[C@H]12 |
CHEMBL14745 | Oc1ccc(/C(F)=C/c2ccccc2)cc1 |
CHEMBL14746 | CCC(c1ccc(O)c(Cl)c1)C(CC)c1ccc(O)c(Cl)c1 |
CHEMBL14747 | CN(C)c1noc(C2CN3CCC2CC3)n1 |
CHEMBL3309839 | O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)CC3c3ccccc3[N+](=O)[O-])nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 |
CHEMBL14769 | CCC(c1ccc(O)c(CN(C)C)c1)C(CC)c1ccc(O)c(CN(C)C)c1 |
CHEMBL14771 | O=C(O)/C=C\CCCCCn1ccnc1 |
CHEMBL14860 | CN(CCN1CCCCC1)c1ccnc2ccccc12 |
CHEMBL3309991 | Nc1nc2c3c(F)cc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL4543239 | NCC(CO)Cc1ccc(Cl)cc1 |
CHEMBL4543240 | COc1cccc(-n2ccn3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)nc3c2=O)c1 |
CHEMBL4543241 | O=C(Nc1ccccc1O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 |
CHEMBL14974 | CCCN(CCC)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O |
CHEMBL14975 | COc1ccc2[nH]c(-c3ccccc3)c(CCNC(=O)C3CC3)c2c1 |
CHEMBL14976 | C/N=C(\NC#N)NCCCOCn1nc(-c2ccccc2)ccc1=O |
CHEMBL14978 | CC1C/C(=N\Nc2ccccc2)c2ncc(C(=O)O)c(=O)n2C1 |
CHEMBL14706 | O=C(NCc1cccnc1)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL14812 | O=C(CCCCC1CCCCC1)N1CCC(c2c[nH]cn2)CC1 |
CHEMBL14813 | CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1NCCC2(C)C |
CHEMBL14814 | c1ccc(Cc2ccc(OCCn3ccc4ncnc-4c3)cc2)cc1 |
CHEMBL14815 | Cc1onc(O)c1C[C@@H](N)C(=O)O |
CHEMBL14816 | Clc1ccc2c(NCCCCCN3CCCCC3)ccnc2c1 |
CHEMBL14817 | CCN1CCCC1CNC(=O)c1cc(N(C)S(N)(=O)=O)c(C)cc1OC |
CHEMBL14748 | CCCCc1nc2ccc(C(C)(C)O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL14840 | CCCCCCCCCCS(=O)(=O)CC(CCCCCC)COP(=O)(O)OCCOCc1ccccc1 |
CHEMBL14841 | CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3ccncc3)c1)CC2 |
CHEMBL14861 | CNC(=O)Nc1ccc2c(c1)C(CC(=O)O)c1c-2nc(O)c2nccn12 |
CHEMBL14862 | CC1CN(C)CC(C)N1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21 |
CHEMBL14863 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3ccncc3)c1)CC2 |
CHEMBL14864 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3cnccc3C)c1)CC2 |
CHEMBL3309992 | Nc1nc2c3c(Cl)cccc3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL14791 | CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@@H]1C |
CHEMBL14792 | Cc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1 |
CHEMBL14793 | Cn1c(-c2ccccc2)c(CCNC(=O)C2CCC2)c2ccccc21 |
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