chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4290697 | C[C@@H]1CO[C@H]2[C@@H]1CC[C@H](C)[C@]21C=C(CO)CC1 |
CHEMBL4290698 | Cc1ccccc1NC(=O)COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
CHEMBL4290781 | Cc1cn(CCCCCCCCCCOc2ccc3ccc(=O)oc3c2)cn1 |
CHEMBL4290782 | Cc1sc2cc1C1=C(CCC1)c1cc(sc1C)C(=O)[C@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC2=O |
CHEMBL4290783 | CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](I)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 |
CHEMBL4290784 | COC(=O)c1cc2c3ccccc3n(Cc3ccc(Br)cc3)c2c(-c2cn(C(C)=O)c3ccccc23)n1 |
CHEMBL4290785 | C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nc32)c1 |
CHEMBL4290786 | OC[C@@H]1CCC[C@H](c2ccc(O)cc2)CC1 |
CHEMBL4290787 | COc1ccc2c(=O)n([C@@H](Cc3ccccc3)C(=O)O[C@H]3CC[C@]4(C)[C@H]5[C@H](O)C(=O)[C@]6(C)[C@@H](c7ccc(=O)oc7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)[se]c2c1 |
CHEMBL4290788 | O=C(c1ccccc1Cl)c1ccccc1-c1cccc(C(F)(F)F)c1 |
CHEMBL4290789 | CCC(=O)NCCCO[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C |
CHEMBL4290883 | Cc1cc(NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)ccc1F |
CHEMBL4290884 | Cc1ccc2c(C3C=C4[C@@]5(C)CC[C@@]6(C)CC[C@@](C)(C(=O)O)C[C@@H]6[C@]5(C)CC[C@@]4(C)c4cc(O)c(O)c(C)c43)c[nH]c2c1 |
CHEMBL4290885 | O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(OC(F)(F)F)c(Cl)c2)cc1 |
CHEMBL4290886 | CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C#N)cc3O2)cc1 |
CHEMBL4290887 | O=C(N1CCN(c2ncnc3[nH]ncc23)CC1)C1(c2ccc(Br)cc2)CCNCC1 |
CHEMBL4290976 | O=C(CNC1CC1)N1CCc2sccc2C1c1ccccc1 |
CHEMBL4290977 | C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1 |
CHEMBL4290978 | CCCCSc1ccc2nc(NC(=O)CCCC)sc2c1 |
CHEMBL4290979 | COc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(Cl)cc1 |
CHEMBL4290980 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ncccn5)CCC4)c3)cc12 |
CHEMBL4290981 | O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)C1CCC2(CC1)CC2 |
CHEMBL4290982 | O=C1/C(=C/c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 |
CHEMBL4291070 | CC(C)CN1C[C@@H](C)[C@](F)(c2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)C1 |
CHEMBL4291071 | COc1ccccc1C1C(C#N)=C(N)Oc2c1c(=O)n(C)c1ccccc21 |
CHEMBL4291072 | COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@]13C=C[C@@]2(C(C)=O)[C@@H](S(=O)(=O)c1ccccc1)C3 |
CHEMBL4291073 | C[C@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl |
CHEMBL4291074 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccn[nH]4)n(C)nc3c2=O)CC1)c1ccccc1 |
CHEMBL4291075 | Cc1ccc(NC(=S)N/N=C/c2ccc(Cl)cc2)cc1 |
CHEMBL4291153 | O=C(Nc1ccccc1)Nc1nccnc1OCc1cccc(F)c1 |
CHEMBL4291154 | c1ccc2c(CCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 |
CHEMBL4291155 | COC(=O)[C@H](Cc1ccccc1)n1cc([C@@]2(O)C[C@]34CC[C@H]5[C@@](C)(CCC[C@@]5(C)C(=O)OC)[C@@H]3CC[C@@]2(C)C4)nn1 |
CHEMBL4291156 | COc1ccc(C(=O)c2cn(CC3CCOCC3)c3c(OCCCCC(=O)O)cccc23)cc1 |
CHEMBL4291157 | CC(C)C[C@H](NC(=O)[C@@H]1CC=CC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O |
CHEMBL4291158 | CC(C)N(CCc1ccc(S(=O)(=O)N(C)C)cc1)C(=O)NCCCc1ccccc1 |
CHEMBL4291159 | C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(=O)c2cccnc2)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OCC(C)C |
CHEMBL4291160 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCCC1 |
CHEMBL4291161 | CCNC(=O)O[C@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1 |
CHEMBL4291247 | O=[N+]([O-])c1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCNCC2)cc1 |
CHEMBL4291248 | Cc1nc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)s2)c(C)c(C)c1O |
CHEMBL4291249 | CCn1c(C(=O)N[C@H](C)C(=O)OC)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1 |
CHEMBL4291250 | CCOc1ccc(NC(=O)Cn2cnc3c(cc(-c4ccccc4)n3-c3ccncc3)c2=O)cc1 |
CHEMBL4291329 | COC(=O)c1ccc(C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 |
CHEMBL4291330 | CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1OCc1ccc(Cl)c(Cl)c1 |
CHEMBL4291331 | COc1ccc(C(=O)Cn2c(/C=C3\SC(=S)N(CC(=O)O)C3=O)nc3ccccc32)cc1 |
CHEMBL4291332 | COc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc(OC)c1OC |
CHEMBL4291412 | CC1CN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1 |
CHEMBL4291413 | CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(C(=O)N(C)CCN(C)[C@H]2C[C@@H]2c2ccccc2)cc1)c1ccccc1 |
CHEMBL4291414 | COc1cccc(C(=O)N(C)Cc2cccc(-c3cn4c(n3)CCC4)c2)c1 |
CHEMBL4291415 | CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(C#N)cc2)C1=O |
CHEMBL4291416 | Nc1nonc1C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O |
CHEMBL4291498 | Cc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C)cc1C#N |
CHEMBL4291499 | CCN1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O |
CHEMBL4291500 | O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccccc1 |
CHEMBL4291501 | CCOC(=O)C1=C(NN=C(C#N)C#N)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1 |
CHEMBL4291573 | Cc1ccc(Cl)cc1Nc1nc(CC(C)O)ns1 |
CHEMBL4291574 | COc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)sc2C(=O)c2ccccc2)cc1 |
CHEMBL4291575 | O=C(Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1)Nc1c(Cl)cccc1Cl |
CHEMBL4291576 | COc1cc2c([nH]c3c4c(c(C)cc32)OC(C)(C)C=C4)c([C@]2(C)CC[C@@]3(C(C)C)C[C@H]32)c1O |
CHEMBL4291660 | CCCCCCCCc1ccc(CC[C@@H]2CCCN2)cc1.Cl |
CHEMBL4291661 | O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1 |
CHEMBL4291662 | O=C(Nc1cc(O)cc(C(O)c2ccccc2)c1)c1ccccc1 |
CHEMBL4291663 | O=C(N1CCN(c2ncnc3[nH]cnc23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1 |
CHEMBL4291664 | CCn1cc(-c2nc3cc(C)c(C)cc3[nH]2)c2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)ccc21 |
CHEMBL4291665 | Cc1ccc(C(=O)/C=C/c2cc(F)cc(F)c2O)cc1 |
CHEMBL4291749 | COc1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1OC |
CHEMBL4291750 | CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4C#N)cn23)CC1=O |
CHEMBL4291751 | O=C(O)c1ccc(N2CC3(CCN(Cc4ccc(-c5ccc(Cl)cc5Cl)c(OC(F)(F)F)c4)CC3)CC2=O)cc1 |
CHEMBL4291752 | O=C(c1ccccc1Cl)c1ncc2cccn2c1-c1cccc(Cl)c1 |
CHEMBL4291753 | Cc1ncc(Cc2csc(CO)c2C)c(N)n1 |
CHEMBL4291833 | O=C1O[C@](O)(Cc2ccc(Cl)cc2)C(c2c[nH]c3cc(Cl)ccc23)=C1Cc1ccc(Cl)cc1 |
CHEMBL4291834 | CN(C)c1nc2ccc(Cl)cc2s1 |
CHEMBL4291835 | Cc1cccc[n+]1CC(=O)C12CC3CC(CC(C3)C1)C2.[Br-] |
CHEMBL4291836 | Cc1ccccc1NCc1ccc(C(=O)Nc2nc(C(=O)O)cs2)cc1 |
CHEMBL4291837 | c1cc2c(c(OCCN3CCOCC3)c1)-c1ccc(cc1OCCN1CCOCC1)CCc1ccc(OCCN3CCOCC3)c(c1)Oc1ccc(cc1)CC2 |
CHEMBL4291838 | CCOC(=O)C1C(C(=O)OCc2ccccc2)N1C(=O)[C@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C |
CHEMBL4291916 | COC(=O)c1ccc2ccc(C(=O)c3ccccc3)c-2cc1 |
CHEMBL4291917 | CCN(CC)c1ccc2cc(C(=O)Nc3c(C#N)cnn3-c3ccc(C)cc3)c(=O)oc2c1 |
CHEMBL4291918 | Fc1cccc(F)c1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 |
CHEMBL4291919 | O=C(Nc1cccc(F)c1)Nc1nccnc1OCc1cccc(F)c1 |
CHEMBL4292010 | N#CNC1CCc2ccc(-c3ncnc4[nH]ccc34)cc21 |
CHEMBL4292011 | CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC12CC2 |
CHEMBL4292012 | CNc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c2nc(-c3ccco3)nn12 |
CHEMBL4292013 | Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc21 |
CHEMBL4292090 | CCC(O)(Cn1cncn1)c1ccc(F)cc1F |
CHEMBL4292091 | Nc1ccc(-c2cc3c(NCc4ccccc4)ncnc3s2)cc1 |
CHEMBL4292092 | CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(CCc3ccccc3OC)c21 |
CHEMBL4292093 | CCCCCCCCc1ccc(C(=O)O)s1 |
CHEMBL4292094 | C[C@@H]1CN(Cc2ncccn2)C[C@@]1(F)c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1 |
CHEMBL4292095 | COc1cc(C(=O)c2cnn(-c3ccc(Cl)cc3)c2N)cc(OC)c1OC |
CHEMBL4292170 | COc1ccc(-c2c(-c3cccc(C)n3)nn3c2C(C)C(C)(C)C3)cc1 |
CHEMBL4292171 | Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1CC1CCOCC1 |
CHEMBL4292172 | CCCCCCCn1c(C(=O)/C=C/c2ccc(Cl)cc2)nc2ccccc21 |
CHEMBL4292173 | O=C(Nc1nc(-c2ccccn2)cs1)c1cncc(Cl)n1 |
CHEMBL4292261 | CN1CCCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1 |
CHEMBL4292262 | CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](NS(=O)(=O)c5cccc6c(N(C)C)cccc56)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(O)N[C@H]3C(=O)N[C@H]2C(=O)N[C@@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O |
CHEMBL4292263 | O=C(NOC1CCCC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1 |
CHEMBL4292264 | CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21 |
CHEMBL4292265 | c1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)nc1 |
CHEMBL4292266 | CCOC(=O)c1cnc(N2CCN(Cc3cccc(OC)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C |
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