chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL20070 | COC(=O)[C@]1(C)Nc2c(O)cc3c(c2C1=O)[C@H](CBr)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1 |
CHEMBL20072 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/CCc1ccc(C#N)cc1 |
CHEMBL20157 | Cn1cc(NC(=O)c2nc(NC(=O)CNC(=N)N)cn2C)nc1C(=O)NCCC(=N)N.O=S(=O)(O)O |
CHEMBL19906 | COc1ccc2c(CC(=O)O)nn(Cc3nc4ccccc4s3)c(=O)c2c1 |
CHEMBL19907 | CC(C)COc1cccc(N2CCCCC2)n1 |
CHEMBL19908 | CCc1cc(C/N=c2\c(O)c(O)\c2=N/C(C)(C)C)ccc1C#N |
CHEMBL19909 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccccc1 |
CHEMBL19911 | CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1 |
CHEMBL19912 | Cn1ccc2ccccc21 |
CHEMBL3309344 | O=C1NC(=S)NC(=O)C1=Cc1c(Cl)c2cc(Br)ccc2oc1=O |
CHEMBL19836 | Cc1cnc(COC(=O)C(C)(C)CCCCOc2ccc(CCCCc3ccccc3)cc2)cn1 |
CHEMBL19837 | CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(ccn4C)c3)c(Cl)c2)CC1 |
CHEMBL19838 | Cc1cccc2c(CC(=O)O)nn(Cc3nc4ccccc4s3)c(=O)c12 |
CHEMBL614 | NC(=O)c1cnccn1 |
CHEMBL19932 | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO)C1CCCCC1 |
CHEMBL19769 | CC1CC(Cc2ccc(F)cc2)CC(C)N1CC#Cc1ccc2[nH]c(O)nc2c1 |
CHEMBL19770 | CC(Oc1ccc2ccccc2c1)C(O)CNC(C)(C)C |
CHEMBL19772 | Nc1ncc(Cc2cccc(F)c2)c(N)n1 |
CHEMBL19856 | CCOc1c(Sc2ccc(/C=C/C(=O)N3CCN(C(C)=O)CC3)cc2Cl)ccc2c1OCCO2 |
CHEMBL19857 | O=C(O)c1cn2c3c(nc(O)c2n1)-c1ccccc1C3=O |
CHEMBL20158 | N#Cc1ccc(CNc2c(NC3CCCC3)c(=O)c2=O)cc1 |
CHEMBL20159 | COc1ccc([C@@H]2C[C@H](C(=O)NO)NC2=O)cc1 |
CHEMBL20160 | O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(-c2ccc(F)cc2)cc1 |
CHEMBL20161 | Cc1cc(C)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1 |
CHEMBL20253 | O=C(O)Cc1nn(Cc2nc3cc(Cl)c(F)cc3s2)c(=O)c2ccccc12 |
CHEMBL19913 | CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4[nH]ccc4c3)c(Cl)c2)CC1 |
CHEMBL20004 | O=C(O)Cc1nn(Cc2nc3ccc(Br)cc3s2)c(=O)c2ccccc12 |
CHEMBL20005 | O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2ccc(Cl)cc12 |
CHEMBL20006 | O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3cc[nH]c23)cc1 |
CHEMBL20007 | O=S(=O)(Nc1cccc2cc(O)[nH]c12)c1ccc(Cl)cc1 |
CHEMBL19933 | O=C(O)CCC/C=C\C[C@@H]1[C@H](O)CC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1 |
CHEMBL19934 | c1ccc(CCNCCN2CCCC2)cc1 |
CHEMBL19935 | CC[C@@H](C)[C@H](NC(=O)[C@@H](S)c1ccccc1)C(=O)N1CCCC1C(=O)O |
CHEMBL19937 | CCC/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1 |
CHEMBL19862 | CCCCCCCCCCOc1ccc(-c2nnn(CCCCc3nnn[nH]3)n2)cc1 |
CHEMBL19957 | O=C1Cc2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)ccc2N1 |
CHEMBL19958 | O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc(Cl)c(Cl)cc12 |
CHEMBL19959 | CCCC(=O)c1c(O)cc(O)c(C(=O)CCC)c1O |
CHEMBL20254 | CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1 |
CHEMBL20255 | O=C(NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O)c1ccccn1 |
CHEMBL20256 | CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 |
CHEMBL20257 | O=C(O)CC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccccc1 |
CHEMBL20258 | Cc1cc(C(=O)Nc2ccc(-n3ccnc3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1 |
CHEMBL20397 | CCOC(=O)C(F)(F)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C)C(C)C |
CHEMBL19730 | N#Cc1ccccc1/C(O)=C/c1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl |
CHEMBL19731 | Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1 |
CHEMBL19732 | O=C1C2C=Nc3ccccc3C2=NN1c1ccccc1 |
CHEMBL20027 | COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)C)c4cc3c2c1 |
CHEMBL4434722 | COc1cc(/C=C/C(=O)OCCc2ccc(F)cc2)ccc1O |
CHEMBL4434723 | COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@](C)(C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](N)CCCCN)C(C)C)cc1 |
CHEMBL4434724 | O=C(/N=C(/NCc1ccccc1)Nc1ccc(F)cc1)c1ccccc1 |
CHEMBL4434725 | O=c1cc(Cn2cc(CSc3nc4ccccc4[nH]3)nn2)c2ccc3ccccc3c2o1 |
CHEMBL4434726 | Cc1ccc(Cl)cc1-n1cc(COc2ccc(OCC(=O)O)c(F)c2)nn1 |
CHEMBL4434727 | CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1.O=C(O)C(F)(F)F |
CHEMBL4434728 | CC(=O)c1ccc(OCCCCCCCCCCN2CCC(c3ccccc3)CC2)cc1O |
CHEMBL4434729 | COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCOc4nonc4OCc4ccccc4)cc3)cc1)CC2 |
CHEMBL20028 | NC[C@H]1O[C@@H](O[C@@H](CNC=O)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O |
CHEMBL20029 | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCSC)C(=O)O |
CHEMBL19750 | CCCOP(=O)(OCCC)OCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1 |
CHEMBL19960 | CCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCC)c1O |
CHEMBL19961 | CCCC(NC(=O)c1ccc(N)cc1)c1ccccc1 |
CHEMBL19680 | CCc1ccc(OC(C)C(O)CNC(C)C)cc1 |
CHEMBL19681 | C(=C/c1nc(-c2ccccc2)c2ncn(Cc3ccccc3)c2n1)\c1ccccc1 |
CHEMBL4434749 | Nc1cccc2c(Nc3ccccc3C(=O)O)cccc12 |
CHEMBL4434750 | CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1cc2cc(-c3ccc(C(F)(F)F)cc3Cl)ccc2n1 |
CHEMBL4434751 | Cl.O=C(Nc1cc(I)c(O)c2ncccc12)c1ccc(OC(F)F)c(OCC2CC2)c1 |
CHEMBL4434752 | Nc1nc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)nnc1-c1ccccc1 |
CHEMBL4434753 | CCCc1ccc(Oc2cc(CCC)cc(OC)c2OCc2ccccc2)c(OC)c1 |
CHEMBL19682 | O[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O |
CHEMBL19683 | C[C@H](N)CC1CCCCC1 |
CHEMBL20398 | CCCCN(CCNC(=O)c1cc(Cl)c(N)cc1OC)Cc1ccc(Cl)cc1 |
CHEMBL20399 | OCCN1CCC(c2ccccc2)CC1 |
CHEMBL20400 | CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3ccncc3)C3CCN(Cc4ccccc4)CC3)cc21 |
CHEMBL20401 | COc1ccc(S(C)(=O)=O)cc1C(=O)NCCN(C)Cc1ccccc1 |
CHEMBL20073 | CC(C)C/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1 |
CHEMBL19820 | C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC1 |
CHEMBL19821 | C[C@@H]1[C@@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F |
CHEMBL19822 | O=P(O)(O)CB(O)O |
CHEMBL19823 | NCCN(CCN)CCN |
CHEMBL19824 | c1ccc(Cn2cnc3cnc(-c4ccco4)nc32)cc1 |
CHEMBL19751 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@H](N)[C@H]3C)c(F)c21 |
CHEMBL19752 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)C(F)(F)C(=O)N[C@@H](COCc1ccccc1)C(C)C |
CHEMBL19753 | CCOC(=O)Cc1nc(-c2ccc(F)cc2)oc1-c1ccoc1 |
CHEMBL19755 | CC[C@H](C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O |
CHEMBL20999 | CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(N)=O |
CHEMBL19839 | CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
CHEMBL19684 | CC(C)(Oc1ccc(CCCCc2ccccc2)cc1)C(=O)O |
CHEMBL19685 | O=[N+]([O-])c1ccccc1N(CCO)CCO |
CHEMBL19686 | COC(=O)[C@H](c1cccc(C)c1)[C@H]1CCCCN1C |
CHEMBL19773 | CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1 |
CHEMBL4434790 | Cc1ccc2nc(Cl)c(/C=N/Cc3ccccc3)cc2c1 |
CHEMBL4434791 | COCCOC(=O)CCCCNC1(c2ccccc2Cl)CCCCC1=O |
CHEMBL4434792 | O=C(O)c1ccc(Nc2ncc(F)c(Nc3ccccc3F)n2)cc1 |
CHEMBL4434793 | O=C(O)CC1COc2cc(OCc3cn(-c4ccc(Cl)cc4)nn3)ccc21 |
CHEMBL4434794 | N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1 |
CHEMBL4434795 | Cc1cccc(S(=O)(=O)Nc2ccc3c(=O)n(O)c(=O)[nH]c3c2)c1 |
CHEMBL4434796 | N#Cc1c(N)n[nH]c1-c1ccc2ccn(Cc3ccc(CN4CCOCC4)cc3)c2c1 |
CHEMBL4434797 | COc1ccc2cc(-c3cn(C4CCCCc5ccccc54)nn3)ccc2c1 |
CHEMBL19774 | O=[N+]([O-])c1ccccc1N(CCCl)CCCl |
CHEMBL19775 | CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1cc(F)ccc1F |
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