chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4286570 | COc1ccccc1-n1cc(COC(=O)/C=C/c2ccc(O)c(O)c2)nn1 |
CHEMBL4286646 | O=C(c1ccccc1[N+](=O)[O-])C(Cl)Cl |
CHEMBL4286647 | O=C(NNc1ncnc2sc3c(c12)CCCC3)Nc1cc(C(F)(F)F)ccc1F |
CHEMBL4286648 | Cn1c(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc2cc(F)c(Cl)cc21 |
CHEMBL4286649 | O=C(O)c1ccnc(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1 |
CHEMBL4286650 | COc1c(O)cc([C@@H]2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)cc1O |
CHEMBL4286734 | Nc1oc2c(F)nccc2c1Nc1ccc(F)c(C(F)(F)F)c1 |
CHEMBL4286735 | N#Cc1ccc(Nc2c(N)oc3cnccc23)cc1 |
CHEMBL4286736 | CC(C)(C)c1cc(C(=O)CNCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O |
CHEMBL4286737 | COc1cccc(N2CCN(CCCOc3cc(C)cc4oc(=O)cc(C)c34)CC2)c1 |
CHEMBL4286813 | COc1cc(OC)c(-c2c(/C=C/C(=O)/C=C/c3ccccc3)nc3ccccn23)cc1OC |
CHEMBL4286814 | O=[N+]([O-])c1cc(NC2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)ccc1CO |
CHEMBL4286815 | Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6ccccc6o5)cc4)nn3)cc2)c(O)c1 |
CHEMBL4286816 | COc1ccc(CCNC(=O)N(C)C(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1 |
CHEMBL4286889 | S=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCCO2 |
CHEMBL4286890 | COC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(-c2ccc(C)cc2)c1 |
CHEMBL4286891 | O=P(O)(O)C(Nc1ccccc1-c1ccccc1)c1ccccc1 |
CHEMBL4286892 | COc1ccc(C2c3ccsc3CCN2C(=O)CNC(C)C)cc1 |
CHEMBL4286978 | Cc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCN)c(C)c2)ccc1OCCN.Cl.Cl |
CHEMBL4286979 | Nc1oc2cnccc2c1Nc1ccccc1 |
CHEMBL4286980 | COc1cccc([C@@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1 |
CHEMBL4286981 | Cc1c(CCN)c2cc(-c3ccccc3)ccc2n1Cc1ccccc1.Cl |
CHEMBL4286982 | CC[C@@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4287059 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)Cc4cccc(C(F)(F)F)c4)C(=C)[C@@H]3C[C@H]12 |
CHEMBL4287061 | O/N=C(\Cc1ccc[nH]1)c1cn(-c2ccc(Cl)cc2)nn1 |
CHEMBL4287062 | COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc3ccccc3c1)CC2 |
CHEMBL4287063 | COc1cccc(C(=O)CC2C(C#N)=C(N)Oc3c(OC)cc(Br)cc32)c1 |
CHEMBL4287154 | CC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4287155 | Cc1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)c2ccc(C(=O)O)cc2)cc1 |
CHEMBL4287156 | CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CCC3)cn12 |
CHEMBL4287230 | O=C(O)CCc1cc(NS(=O)(=O)c2cccs2)c2c(c1O)OCO2 |
CHEMBL4287231 | CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]3O)c(=O)[nH]1 |
CHEMBL4287232 | COc1ccc(NC(=O)c2cc(Oc3ccc(/C=C/c4ccncc4)cc3)ccn2)cc1 |
CHEMBL4287233 | CCCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1 |
CHEMBL4287318 | Cc1cnc(-c2cccnc2)n1CCC1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1 |
CHEMBL4287319 | CCCCc1c(Cl)nc(N)nc1-c1ccccc1 |
CHEMBL4287320 | CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(Cc3cccc4ccccc34)CC2)C1=O |
CHEMBL4287321 | CCCSC(=S)c1c(-c2ccc(Cl)cc2)nn(-c2ccccc2)c1O |
CHEMBL4287322 | Cc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N[C@H](C(=O)O)C(C)C)c2C#N)cc1 |
CHEMBL4287396 | COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1c(Cl)cccc1Cl |
CHEMBL4287397 | CCOc1ccc(-c2noc(-c3nnn(-c4cccc(/C(C)=N/O)c4)c3N)n2)cc1 |
CHEMBL4287398 | CC(F)(F)c1ccn(-c2nc(NCC(O)(F)F)nc(Nc3cc(F)cc(Cl)c3)n2)n1 |
CHEMBL4287399 | Cc1nn(C(=O)C2CCCCC2)c(N)c1-c1ccc(Cl)c(Cl)c1 |
CHEMBL4287481 | O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNc1ccccc1O |
CHEMBL4287482 | CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2 |
CHEMBL4287483 | CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(-c4ccnc(F)c4)ncc2O3)c1 |
CHEMBL4287484 | O=C(NCc1ccco1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 |
CHEMBL4287485 | Cc1cc(C(N)=O)c2nc(-c3cc4c(s3)CNCC4)[nH]c2c1 |
CHEMBL4287486 | CN1/C(=C\C=C2/CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21 |
CHEMBL4287487 | O=c1ccc2ccc(OCCCCCCCCN3CCCCC3)cc2o1 |
CHEMBL4287566 | O=C(O)c1cc(CCc2ccccc2)cs1 |
CHEMBL4287567 | O=C(O)c1ccnc(-n2nccc2OCc2ccc(C3CC3)c(F)c2)c1 |
CHEMBL4287568 | O=C1/C(=C/c2cccc(Br)c2)NS(=O)(=O)c2ccccc21 |
CHEMBL4287569 | CC(=O)c1cccc(/N=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 |
CHEMBL4287570 | C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1CC(Sc1ccc([N+](=O)[O-])cc1)C1=CCOC1=O |
CHEMBL4287571 | CCCCNc1nc(N)nc2c1CN(Cc1ccccn1)CC2 |
CHEMBL4287657 | CCCCSc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2 |
CHEMBL4287658 | Cc1cc(/N=N/Cc2ccccc2)nc(NS(=O)(=O)c2ccccc2Cl)n1 |
CHEMBL4287659 | Cc1ccc2[nH]c(=O)c(-c3nc4cc(C)c(C)cc4[nH]3)cc2c1 |
CHEMBL4287660 | CCCSc1nc(N2CCOCC2)c2ncc(=O)n(Cc3ccccc3)c2n1 |
CHEMBL4287661 | COc1ccc(C2CC(c3ccc(O[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)cc3)=NN2C(C)=O)c(OC)c1 |
CHEMBL4287662 | CC(=O)N[C@@H]1C[C@H](n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@@H]1O |
CHEMBL4287663 | N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O |
CHEMBL4287747 | COc1ccccc1Cn1nnc2c(C(N)=O)ncn2c1=O |
CHEMBL4287748 | C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.[Br-] |
CHEMBL4287749 | COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@](C)(CC[C@@H]21)[C@@](O)(c1cn(CC(=O)N[C@@H](C)C(=O)O)nn1)C3 |
CHEMBL4287750 | CSc1ccccc1-c1ccc(CNC23CC4CC(CC(O)(C4)C2)C3)s1 |
CHEMBL4287751 | COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCC(=O)NCCOCCOCCN)cc23)cc1 |
CHEMBL4287752 | O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2cccc3scnc23)CC1 |
CHEMBL4287753 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1O)NC(=O)C(C)(C)O2 |
CHEMBL4287754 | O=C(O)c1cccc2c(C(=O)c3ccccc3)cc(C(=O)c3ccc(C(Cl)(Cl)Cl)cc3)c-2c1 |
CHEMBL4287832 | CCCc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-] |
CHEMBL4287833 | O=C1/C(=C(\NC2CCCCC2)c2cc3ccccc3[nH]2)N=CN1C1CCCCC1 |
CHEMBL4287834 | COc1cc(C(=O)c2cnn(-c3ccccc3)c2N)cc(OC)c1OC |
CHEMBL4287835 | CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I |
CHEMBL4287836 | Cc1ncc([N+](=O)[O-])n1CC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 |
CHEMBL4287837 | Cc1noc(C)c1-c1ccc2nc(C(=O)NCc3cccnc3)nc(NCc3cccc(Cl)c3)c2c1 |
CHEMBL4287918 | CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccccc3)c21 |
CHEMBL4287919 | CCc1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1 |
CHEMBL4287920 | CCC(C)CNCC(=O)N1CCc2sccc2C1c1cccc(C)c1 |
CHEMBL4287921 | CCCCCCCCCC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F |
CHEMBL4287922 | COc1ccc(C(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 |
CHEMBL4287996 | COc1ccc2nc(/C=C3\SC(=S)N(CC(=O)O)C3=O)n(Cc3ccccc3F)c2c1 |
CHEMBL4287997 | C#CCOc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C |
CHEMBL4287998 | C[C@@H](Nc1cc(NC(C)(C)C)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1 |
CHEMBL4287999 | C#CCCCCNC(=O)/C=C/c1ccc(O)c(O)c1 |
CHEMBL4288000 | CN1CCN(CCCNC(=O)COc2ccc(-c3ccccc3)cc2)CC1 |
CHEMBL4288084 | FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3nc(C(F)(F)F)cs3)n2)C1 |
CHEMBL4288085 | CCOC(=O)c1cn(C(=O)c2cccc(C#N)c2)c2ncccc12 |
CHEMBL4288086 | C=CC(=O)Nc1cccc(-c2ncnc3[nH]cc(CCOC)c23)c1 |
CHEMBL4288087 | O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(O)(c2ccccc2)CC1 |
CHEMBL4288088 | O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc2cccnc2n(-c2ccc(Br)cc2)c1=O |
CHEMBL4288167 | Cc1cc2c([nH]c3c([C@]4(C)CC[C@@]5(C(C)C)C[C@H]54)c(O)ccc32)c2c1OC(C)(C)C=C2 |
CHEMBL4288168 | O=S(=O)(c1cccnc1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 |
CHEMBL4288169 | c1cnc(N2CCN(CCCCOc3ccc4ccccc4c3)CC2)nc1 |
CHEMBL4288170 | O=c1[nH]c2ccc(S(=O)(=O)O)cc2[nH]1 |
CHEMBL4288171 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(C(F)(F)F)cc2)cc1 |
CHEMBL4288172 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5cnccc5[nH]3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O |
CHEMBL4288173 | O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccccc2)o1)c1ccc(Br)cc1 |
CHEMBL4288174 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C(C)C)N(C)C |
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