chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL1163388 | O=c1c(Cc2ccccc2)coc2cccc(OCC3CCCCC3)c12 |
CHEMBL4559968 | CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1 |
CHEMBL11752 | Nc1nc(=O)n(C2OC(CO)C(Br)C2O)cc1F |
CHEMBL11753 | CC(O)c1cc2c3ccccc3nc-2c[nH]1 |
CHEMBL11754 | CCCCCCCCCCCCCCCCOCC1(COC(=O)CCCCC[n+]2ccccc2)COC1.[Br-] |
CHEMBL11755 | C/C=C(\NC(=O)CCC1CCCC1)C(=O)O |
CHEMBL11688 | CC1CC(=O)N(OS(C)(=O)=O)C1=O |
CHEMBL11774 | CCCN(CCC)CCc1ccc(OC)cc1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11775 | CC(=O)O[C@@H]1O[C@H]2O[C@@H](OC(C)=O)[C@H](CC/C=C(\C)CCC=C(C)C)[C@H]3CC[C@@H]1[C@@H]23 |
CHEMBL11776 | Fc1ccc(C(OC2CC3CCC(C2)N3)c2ccc(F)cc2)cc1 |
CHEMBL11708 | Cc1[nH]c(-c2cccc(Cl)c2)c(-c2cccc(Cl)c2)c1-c1ccc(F)cc1 |
CHEMBL11709 | CCOC(=O)c1cc2c3ccccc3nc-2c[nH]1 |
CHEMBL11710 | O=C(O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1 |
CHEMBL11794 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccnc5ccccc45)CC3)CC2)cc1 |
CHEMBL11795 | CC(=O)SCC1CCCN(CC(=O)O)C1=O |
CHEMBL11734 | C/C=C(\NC(=O)C1C(C)C1(C)C)C(=O)O |
CHEMBL1163386 | O=C(c1ccccc1)c1ccccc1NCC(O)COc1ccc(Cl)cc1 |
CHEMBL4559979 | Cc1n[nH]c(SCC(=O)NCCCc2csc(N)n2)n1 |
CHEMBL11820 | N#Cc1ccc(O)c(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1 |
CHEMBL11838 | COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2cc(OC)cc(OC)c2)cc1 |
CHEMBL11839 | OCc1noc(C2=CCCNC2)n1 |
CHEMBL11840 | CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(COC)c1 |
CHEMBL11841 | C=Cc1noc(C2=CCCNC2)n1 |
CHEMBL11842 | c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)nc2-c2ccccc2)cc1 |
CHEMBL11778 | O=C(/C=C/c1cccc(OCc2ccc3ccccc3c2)c1)c1cc(-c2nn[nH]n2)ccc1O |
CHEMBL11863 | CC(=O)c1cc2c3ccccc3nc-2c[nH]1 |
CHEMBL11864 | COC(=O)Nc1nc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5[nH]c(NC(=O)OC)nc5c4)cc3)ccc2[nH]1 |
CHEMBL11865 | COC(=O)Nc1nc2cc(C(=O)NC3CCCCC3)ccc2[nH]1 |
CHEMBL11866 | CCCNC1Cc2cccc3nc(O)n(c23)C1 |
CHEMBL11796 | O=C(O)COc1ccc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c(O)c1 |
CHEMBL11797 | C=CCCCCCCCCC(=O)N/C(=C\C)C(=O)O |
CHEMBL11798 | O=C(Nc1ccccn1)c1ccccn1 |
CHEMBL11888 | CO/C=C(\NC(=O)c1ccccc1)C(=O)O |
CHEMBL11890 | Nn1c(SCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)nc2sccc2c1=O |
CHEMBL504 | C[S+](C)[O-] |
CHEMBL11821 | O=C1NC(=O)C(CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccccc2)S1 |
CHEMBL1163396 | O=c1c(Cc2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12 |
CHEMBL11906 | CC(=O)SCC(C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)c1ccc(F)c(F)c1 |
CHEMBL11908 | O=C(O)c1cc2c3ccccc3nc-2c[nH]1 |
CHEMBL11909 | Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O |
CHEMBL11910 | C/C=C(\NC(=O)C1CCC1C)C(=O)O |
CHEMBL11932 | CC1(C)CC1C(=O)N/C(=C\CCCCCNC=N)C(=O)O |
CHEMBL11933 | C[N+](CCCl)(CCCl)Cc1cccc([N+](=O)[O-])c1.[Cl-] |
CHEMBL11934 | Oc1ccc2[nH]c3c(c2c1)C=CNC3 |
CHEMBL11935 | Nn1c(SCCCN2CCN(c3ncccn3)CC2)nc2sccc2c1=O |
CHEMBL11936 | COc1ccccc1N1CCN(CCCSc2nc(N)c3c(C)c(C)sc3n2)CC1 |
CHEMBL11938 | SC1=NCCCN1 |
CHEMBL11867 | CCCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)OCCC[Si](C)(C)C |
CHEMBL11950 | O=C(O)c1cccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1O |
CHEMBL11951 | CC1(C)CC1C(=O)N/C(=C\CCCCCC#N)C(=O)O |
CHEMBL11952 | CCCCN1CCCN(CCCC)C1=O |
CHEMBL11953 | C/C=C(\NC(=O)CCCc1cccs1)C(=O)O |
CHEMBL11954 | CC(=O)Oc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC(C)=O)c1Cl |
CHEMBL11891 | O=C([O-])C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1.[Na+] |
CHEMBL11892 | COC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1 |
CHEMBL11974 | CCCC1CC(=O)N(OS(C)(=O)=O)C1=O |
CHEMBL11976 | CC(C)(Cc1ccccc1)NC(=O)N(CCCl)N=O |
CHEMBL11977 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccccc2)COC1.[Br-] |
CHEMBL1163425 | CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)C(C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C(C)C |
CHEMBL12004 | Fc1ccc(C(OC2CC3CCC(C2)N3Cc2cccc3ccccc23)c2ccc(F)cc2)cc1 |
CHEMBL12005 | O=S(=O)(c1ccc(OC(F)(F)F)cc1)C(CSc1ccc(OC(F)(F)F)cc1)S(=O)(=O)C(F)(F)F |
CHEMBL12006 | CC(=O)SCC1CCCN(C(C(=O)O)c2ccccc2)C1=O |
CHEMBL12007 | COCCc1ccc(OCC(O)CNC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCC(C)N)cc1 |
CHEMBL11665 | NC(CCCCCS(=O)(=O)c1ccccc1O)C(=O)O |
CHEMBL11666 | NC(CCCCC[S+]([O-])c1ccccc1O)C(=O)O |
CHEMBL11667 | CS(=O)(=O)ON1C(=O)CCC1=O |
CHEMBL11668 | CCOc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC(=O)COC)c1Cl |
CHEMBL11669 | COc1cccc(CCN2CCOCC2)c1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11670 | COC(=O)Nc1nc2cc(C(=O)Nc3ccc(F)cc3)ccc2[nH]1 |
CHEMBL11955 | Cc1ccc(C)n1Nc1ccc(N(CC(C)O)CC(C)O)nn1 |
CHEMBL1163384 | O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl |
CHEMBL11689 | Cc1ccc(S(=O)(=O)C2(CC#Cc3ccccc3Cl)SC(=O)NC2=O)cc1 |
CHEMBL11690 | CCOC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1 |
CHEMBL11691 | COC(=O)Nc1nc2cc(C(=O)Nc3ccncc3)ccc2[nH]1 |
CHEMBL4560042 | CN(C)C(=S)Sn1ccc2ccccc21 |
CHEMBL4560043 | CCOc1ccc(C(C)NC(=O)c2nc(SC)ncc2Cl)cc1 |
CHEMBL11978 | CNC(=O)c1cccnc1 |
CHEMBL11979 | CCCN(CCC)C1Cc2cccc3c2N(CC(=O)N3)C1 |
CHEMBL11981 | CCN1CCCCN(CC)C1=O |
CHEMBL11982 | CC(=O)N1CCCC1 |
CHEMBL11713 | CCCCCCCCCCCCCCCCOCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)COC1.[I-] |
CHEMBL12008 | CCOC(=S)SCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL12009 | CC(=N)NCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O |
CHEMBL11735 | COc1ccc(CCN2CCOCC2)cc1OCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11736 | CCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(OC)cc2)c1.O=C(O)C(=O)O |
CHEMBL11756 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ncccc45)CC3)CC2)cc1 |
CHEMBL11757 | O=S(=O)(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccc(Cl)cc1 |
CHEMBL11758 | CCOc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O |
CHEMBL11759 | COC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)CC(=O)N[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC |
CHEMBL11760 | CCCN(CCC)C1CCc2cccc(OC)c2C1 |
CHEMBL11692 | CC(=O)Oc1ccc2c(CC(=O)O)cc(=O)oc2c1 |
CHEMBL11693 | SC1=NCCCCN1 |
CHEMBL11779 | O=C(O)COc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3cccnc3)cn1)C2 |
CHEMBL11781 | C/C=C(\NC(=O)c1ccc2ccccc2c1)C(=O)O |
CHEMBL11714 | CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2O1 |
CHEMBL11716 | FCCc1noc(C2=CCCNC2)n1 |
CHEMBL11799 | CN(C)CCCOc1cc(C(=O)Nc2nc3ccccc3[nH]2)n(Cc2ccccc2)n1 |
CHEMBL11801 | C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL11737 | CC(NC(=O)c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C)C(=O)OC(C)(C)C |
CHEMBL11738 | O=c1cnn(-c2ccc(S(=O)(=O)Cl)cc2)c(=O)[nH]1 |
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