chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4291505 | CNS(=O)(=O)c1ccc(CCNC(=O)c2c(Cl)cccc2OC)cc1 |
CHEMBL4291577 | Clc1cccc(N2CCN(CCCCOc3ccc4ccccc4c3)CC2)c1Cl |
CHEMBL4291578 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](c3nc5cc(OC(F)F)ccc5[nH]3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O |
CHEMBL4291579 | CCCCCCCCOc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC |
CHEMBL4291580 | CC[C@H](C)[C@H](NC(=O)Nc1ccc(OC)cc1)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 |
CHEMBL4291581 | COc1ccc(NC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 |
CHEMBL4291582 | Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1 |
CHEMBL4291583 | CCOC(=O)c1sc(-c2ccccc2)cc1Nc1cc(OC)c(OC)c(OC)c1 |
CHEMBL4291666 | Cc1c[nH]c(NC(=O)Nc2ccnc(Cl)c2)n1 |
CHEMBL4291667 | COc1cc(OCCN)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(OCCN)cc1OC.Cl.Cl |
CHEMBL4291668 | CSc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1 |
CHEMBL4291669 | Cc1cc2nccc(-c3ccc(Cl)cc3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1 |
CHEMBL4291754 | CCOP(=O)(OCC)C(Nc1ccccc1)c1cc2cc(C)ccc2[nH]c1=O |
CHEMBL4291755 | O=C(O)c1ccc(Br)s1 |
CHEMBL4291756 | Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CN(C)CCN(C)Cc5cn(CCOCCOCCOc6ccc(-c7cc(=O)c8cc(C)ccc8o7)cc6)nn5)nn4)cc3)cc(=O)c2c1 |
CHEMBL4291757 | Cc1cccc(Cl)c1NC(=S)Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1 |
CHEMBL4291758 | COc1ccc(CCNC(=O)C(=O)N2Cc3ccccc3C2)cc1 |
CHEMBL4291759 | O=C(c1ccc(-c2ccc(O)cc2)cc1)C(Cl)Cl |
CHEMBL4291839 | NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3ccc4ccccc4n23)cc1 |
CHEMBL4291840 | COc1ccc([C@H]2[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL4291841 | CC(C)CCCCN1C(=S)N(CCCC[C@H]2CNC(CC3CCCC3)=N2)C[C@H]1c1ccccc1 |
CHEMBL4291842 | CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccc(C(F)(F)F)cc2)C1=O |
CHEMBL4291843 | NC(=O)c1c(F)ccc(OCc2cc(-c3ccccc3)on2)c1F |
CHEMBL4291920 | Cc1cc(=O)c(O)c(C(O)c2ccc(-c3ccccc3)cc2)o1 |
CHEMBL4291921 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(OC)c(OC)c2)cc1 |
CHEMBL4291922 | NC(=S)c1ccnc(Cc2cccc(F)c2)c1 |
CHEMBL4291923 | CCCN(C(=O)Nc1ccccc1F)C1CCc2nc(NC(=O)Nc3ccccc3F)sc2C1 |
CHEMBL4292014 | COc1cc(O)cc2c1C(C)=N[C@@H](C)C2 |
CHEMBL4292015 | O=C(CNC1CC1)N1CCc2sccc2C1c1ccc(Cl)cc1 |
CHEMBL4292016 | CC1=C(C(=O)OCc2cnccn2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1 |
CHEMBL4292017 | O=C1NC(=O)[C@H]2[C@@H]1ON(c1ccccc1)[C@@H]2c1c[nH]c2ccccc12 |
CHEMBL4292096 | CCCCCCS(=O)(=O)c1ncc(-n2ccnn2)cn1 |
CHEMBL4292097 | C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1c(F)cc(C(=O)O)cc1F)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F |
CHEMBL4292098 | Oc1cnn(C2CCNCC2)n1 |
CHEMBL4292099 | CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cnc3c2)c1C |
CHEMBL4292100 | CC(=O)C1=C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C |
CHEMBL4292101 | Cc1ccccc1OCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 |
CHEMBL4292174 | COc1cc2cc(-n3cc(C)c4ccccc43)n3c4ccccc4c(C)c3c2cc1OC |
CHEMBL4292175 | c1ccc(-c2ccccc2CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cc1 |
CHEMBL4292176 | COc1cc2c(cc1C(=O)NCC(=O)O)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C |
CHEMBL4292177 | COC(=O)[C@]12CC[C@@H](C(C)COC(=O)/C=C/c3ccccc3)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CCC(=O)NC(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
CHEMBL4292178 | Cc1c(C(=O)N/N=C/c2c(-c3ccc(Cl)cc3)n[nH]c2Oc2ccc(Cl)cc2)nnn1-c1ccc([N+](=O)[O-])cc1 |
CHEMBL4292179 | COC(=O)C1=C[C@H](n2cc(CNC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 |
CHEMBL4292273 | N#Cc1cc(Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)ccn1 |
CHEMBL4292274 | C=CCOc1ccc(NC(=O)c2cc3c(cc2OC)[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC3)cc1 |
CHEMBL4292275 | Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)c1 |
CHEMBL4292276 | C=C1C(=O)O[C@H]2[C@H]1CC/C(Cn1cc(-c3ccc(Cl)cc3)nn1)=C\CC[C@@]1(C)O[C@@H]21 |
CHEMBL4292357 | C[C@@H](CC(=O)O)CC(=O)c1c([C@H](O)CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12 |
CHEMBL4292358 | COc1ccc2c(c[n+]3c4c2cc(Cc2cccc(C)c2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] |
CHEMBL4292359 | CCCCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1 |
CHEMBL4292360 | COc1ccc2c(c[n+]3c4c2cc(C(C)c2ccccc2)c2c5c(cc(c24)CC3)OCO5)c1OC.[Br-] |
CHEMBL4292361 | O=S(=O)(c1ccc2c(c1)CCO2)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 |
CHEMBL4292450 | O=C(Nc1ccccc1)Nc1nccnc1OCc1ccccc1Cl |
CHEMBL4292451 | O=C(O)C1CCCN(C/C=C/CC(c2ccccc2)c2ccccc2)C1 |
CHEMBL4292452 | O=c1[nH]c2ccccc2cc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1 |
CHEMBL4292453 | O=C(c1ccc(Cl)cc1)N1N=C(c2ccc(F)cc2)CC1(O)c1ccc(F)cc1 |
CHEMBL4292454 | CC(C)n1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21 |
CHEMBL4292532 | CS(=O)(=O)C1(c2cc(N3C4CCC3COC4)nc(-c3cncc4[nH]ccc34)n2)CC1 |
CHEMBL4292533 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ncnn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O |
CHEMBL4292534 | Cc1ccc(N2CCN(c3ccc(/C=N/NC(=O)c4ccc(S(N)(=O)=O)cc4)cc3)CC2)c(C)c1 |
CHEMBL4292535 | COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)(C)COC)C2 |
CHEMBL4292536 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]... |
CHEMBL4292615 | CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)CCc2ccccc2)cc1 |
CHEMBL4292616 | CCC1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21 |
CHEMBL4292617 | CC(C)c1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1 |
CHEMBL4292702 | CC(C)(C)OC(=O)N1CCC2(CCc3cc(Oc4ccc(S(C)(=O)=O)cc4)ccc3O2)CC1 |
CHEMBL4292703 | CCCCCCCCCCCCCCC/C=C/C(=O)O |
CHEMBL4292704 | CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O |
CHEMBL4292705 | FC1(F)CCC(Nc2nc(Nc3cc4ccccc4[nH]3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 |
CHEMBL4292706 | COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2Cl)nn1 |
CHEMBL4292781 | COc1ccc(Cl)cc1O[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@@H]1C |
CHEMBL4292782 | CCSC(=S)NCC/C=C/[S+](C)[O-] |
CHEMBL4292783 | COc1ccc(CN(CC(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NCCCCC(NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(NC(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(C)O)C(N)=O)C(C)O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1 |
CHEMBL4292784 | COC1CCCc2nc(Nc3ccc(I)cc3)sc21 |
CHEMBL4292785 | Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H](C#N)OC(=O)NC(C)C)no1 |
CHEMBL4292786 | COc1ccc(/C=C/[S+]([O-])c2cc(OC)c(OC)c(OC)c2)cc1N |
CHEMBL4292787 | COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)CBr)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C |
CHEMBL4292859 | Cc1cc(C)n(C(=O)c2ccc(-c3ccccc3)o2)n1 |
CHEMBL4292860 | Clc1cccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)c1 |
CHEMBL4292861 | O=C(O)c1cnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)cc3Cl)C2)c(F)c1 |
CHEMBL4292862 | Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CC3)CC1)cn2C |
CHEMBL4292863 | CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5cn(-c6cccc(C)c6)nn5)CC[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |
CHEMBL4292864 | N#Cc1ccnc(N2C(=O)[C@@H](O)C[C@H]2CC(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1 |
CHEMBL4292865 | O=C1c2ccccc2C(=O)c2[nH]c(-c3cc[nH]n3)nc21 |
CHEMBL4292941 | O=[N+]([O-])c1ccc(-c2cc3c(Nc4ccc(OCc5ccccn5)c(Cl)c4)ncnc3s2)cc1 |
CHEMBL4292942 | COc1cc(OC)cc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)c1 |
CHEMBL4292943 | O=C(NS(=O)(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1 |
CHEMBL4292944 | CN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O |
CHEMBL4292945 | C/C(=C/c1cccs1)[N+](=O)[O-] |
CHEMBL4293032 | Fc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 |
CHEMBL4293033 | O=C1NC(=O)/C(=C\c2ccc(OCc3nc4ccccc4c(=O)n3-c3ccc(Cl)cc3)cc2)S1 |
CHEMBL4293034 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@@H]2OC(=O)c3ccccc3OC/C=C/CC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]3C[C@]2(O)C(C)(C)C1=C3C |
CHEMBL4293035 | O=C(NCc1ccc(Br)cc1)c1ccc2n[se]nc2c1 |
CHEMBL4293036 | O=C(Nc1cccc(Cl)c1)c1cccc(Br)c1O |
CHEMBL4293037 | COc1ccc(CSC(=S)NCC/C=C/[S+](C)[O-])cc1 |
CHEMBL4293124 | OC(Cn1cncn1)Cn1c2ccccc2c2ccccc21 |
CHEMBL4293125 | O=C(COc1ccccc1Cl)NNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 |
CHEMBL4293126 | C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC)cc1N(C)CCN(C)C |
CHEMBL4293127 | CN(C)c1ccc(CC[N+](=O)[O-])cc1 |
CHEMBL4293128 | Nc1ncc(-c2cncc(OCc3ccc(Cl)cc3Cl)c2)cc1[N+](=O)[O-] |
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