chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4294229 | C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/C)[C@]4(CO4)[C@@H]3C[C@H]12 |
CHEMBL4294324 | C[C@H](Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F |
CHEMBL4294325 | Cc1cc(=O)c(O)c(C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c2oc(C)cc(=O)c2O)o1 |
CHEMBL4294326 | Oc1ccc(OC(=S)Nc2ccc(Oc3ccc(C(Cl)(Cl)Cl)cc3)cc2)cc1 |
CHEMBL4294327 | CC1=C(C(=O)OCc2ccccn2)C(c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 |
CHEMBL4294412 | CCn1cc(C(CC)(CC)c2ccc(OCCCC(=O)O)c(C)c2)cc1C(=O)NCC(C)(C)O |
CHEMBL4294413 | Fc1cccc(COc2ccc(Nc3ncnc4cc(C#Cc5ccc(C(F)(F)F)nc5)sc34)cc2Cl)c1 |
CHEMBL4294414 | CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCc3cn(CCN4C(=O)/C(=N/OC)c5cc(OC)ccc54)nn3)cc12 |
CHEMBL4294415 | COc1nc(Nc2ccc(C)cc2)nc([N+]23CC[N+](CCCl)(CC2)CC3)n1 |
CHEMBL4294416 | Cc1nc(C(=O)N(C)Cc2ccc(C(=O)NO)cc2)cc2c1[nH]c1ccccc12 |
CHEMBL4294501 | O=C1c2ccccc2C(=O)c2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 |
CHEMBL4294502 | COc1cc(/C=N/n2cnnc2)c2c(c1OCc1cccc(F)c1)CN1CCc3cc4c(cc3C1C2)OCO4 |
CHEMBL4294503 | CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCCN(C(=O)CCc1ccccc1)[C@@H](CCCCN)C(N)=O |
CHEMBL4294504 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cccc(C(F)(F)F)n3)cc2)cc1 |
CHEMBL4294505 | O=[N+]([O-])c1cc(NC2CCN(CCc3ccccc3)C2)ccc1CO |
CHEMBL4294506 | COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cn(Cc3cccc(C#N)c3)nn2)cc1 |
CHEMBL4294507 | O=S1(=O)c2ccccc2CCN1CC(O)Cn1c2ccccc2c2ccccc21 |
CHEMBL4294508 | O=C1NC(=O)C(c2ccc(O)c([N+](=O)[O-])c2)=C1c1ccccc1 |
CHEMBL4294509 | Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2cccc([N+](=O)[O-])c2)cc1 |
CHEMBL4294510 | Fc1ccc(N2CC(Nc3nc(NC4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)cc1 |
CHEMBL4294593 | CC(Nc1nc(NCCN(C)C)nc(Oc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(F)c1 |
CHEMBL4294594 | Cc1ccc(-n2ncc(C(=O)O)c2NC(=O)c2cc3ccccc3oc2=O)cc1 |
CHEMBL4294595 | N#CC1(c2cc(Nc3nc(N[C@@H]4CCC(F)(F)C4)nc(-c4ccnc(C(F)(F)F)n4)n3)ccn2)CC1 |
CHEMBL4294596 | O=[N+]([O-])c1cc(NC2CCCN(Cc3cccc(C(F)(F)F)c3)C2)ccc1CO |
CHEMBL4294597 | COc1cccc(COc2c(-c3ccc(OCCOCCn4cc(CCCOc5ccc(-c6cc(=O)c7ccc(F)cc7o6)cc5)nn4)cc3)oc3ccccc3c2=O)c1 |
CHEMBL4294681 | CCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)n2nc(-c3ccco3)nc12 |
CHEMBL4294682 | COc1ccc(CCNC(=O)C(=O)Nc2ccccc2Br)cc1 |
CHEMBL4294683 | C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CC2CCN(C)CC2)C1 |
CHEMBL4294684 | CC(=O)OCC1(COC(C)=O)OC(=O)C(c2ccc(Br)cc2)=C1c1ccc(C)cc1 |
CHEMBL4294763 | Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1ccccc1F |
CHEMBL4294764 | O=C(c1cnccn1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1 |
CHEMBL4294765 | C[N+](C)(C)CCOP(=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccccc1 |
CHEMBL4294766 | CC(C)(C)OC(=O)N1CCN(c2nc(SCc3ccccc3)nc3sc(Nc4ccccc4)nc23)CC1 |
CHEMBL4294767 | Cc1nnc(C2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)n1-c1ccccc1 |
CHEMBL4294768 | COc1cc2nc(N3CCCCC3)nc(NC3CCN(Cc4ccc(C)cc4)CC3)c2cc1OC |
CHEMBL4294769 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1 |
CHEMBL4294847 | CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(CC)s3)N2C1=O |
CHEMBL4294848 | Nc1cccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c1 |
CHEMBL4294849 | CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)CC1CC2CCC1C2 |
CHEMBL4294850 | CCCCCc1ccc(C(=O)Nc2ccc3nc(N)n(C(C)C)c3c2)cc1.Cl |
CHEMBL4294939 | O=[N+]([O-])c1ccccc1-n1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)nn1 |
CHEMBL4294940 | CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2 |
CHEMBL4294941 | COc1nc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(=O)(=O)C2CC2)n1 |
CHEMBL4294942 | COC(=O)c1cc2c3ccccc3n(Cc3ccc(C(F)(F)F)cc3)c2c(-c2cn(C(C)=O)c3ccccc23)n1 |
CHEMBL4294943 | COc1ccc(/C=N/NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc1 |
CHEMBL4294944 | Oc1cc(Cc2cccc(Cl)c2)nn1-c1cc(-c2nnn[nH]2)ccn1 |
CHEMBL4295030 | CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccc(Cl)cc2)CC1 |
CHEMBL4295031 | N#Cc1cnn(-c2ccccc2)c1NC(=O)c1cc2cc(Br)ccc2oc1=O |
CHEMBL4295032 | CC1CC(C(=O)Nc2nc3c(Cl)cccc3s2)CC(C)(C)C1 |
CHEMBL4295033 | CC(=O)/C=C/c1cnc(C)c2c1COC1(CCCCC1)O2 |
CHEMBL4295034 | COc1ccc(CN(CC(=O)N(CCC(C)C)CC(=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)CN(CCC(C)C)C(=O)CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)C(N)=O)C(=O)CN(C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CNC(C)c2ccccc2)C(C)c2ccccc2)cc1 |
CHEMBL4295116 | COC(=O)Nc1nc2ccc(OCc3nnc(SCC(=O)c4ccccc4)o3)cc2s1 |
CHEMBL4295117 | CCOP(=O)(Cc1ccc(/N=C/c2cc3cc(OC)ccc3[nH]c2=O)cc1)OCC |
CHEMBL4295118 | COC(=O)c1ccc2c(c1)CCN2C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1 |
CHEMBL4295198 | COc1cc(C(=O)/C(C#N)=N/Nc2ccccc2)cc(OC)c1OC |
CHEMBL4295199 | CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(NC4CC4)n3)s2)CC1 |
CHEMBL4295200 | O=C(O)COc1ccc(OCCCOc2cccc(Cl)c2)cc1F |
CHEMBL4295201 | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)Oc1c(C(C)C)cccc1C(C)C |
CHEMBL4295202 | COc1ccccc1N1CCN(CCCOc2ccc3ccccc3c2)CC1 |
CHEMBL4297418 | Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CO)C3)c2n1 |
CHEMBL4297419 | CCCCCCCC(C(=O)c1ccccc1)N1CCCC1 |
CHEMBL4297420 | [223Ra] |
CHEMBL4297421 | O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1 |
CHEMBL4297423 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2 |
CHEMBL4297424 | [82Rb] |
CHEMBL4297427 | O[C@@]1(c2ncccn2)C[C@@H]2CC[C@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl |
CHEMBL4297678 | CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OCC(C)O)[C@@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](COCC(C)O)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](COCC(C)O)O[C@H](O[C@H]1C[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)O[C@@H]3CO |
CHEMBL4297849 | C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1 |
CHEMBL4298128 | Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1C[C@@H](C)CC1(C)C |
CHEMBL4298145 | CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)[O-])c3O[C@H]2C[C@H]1O.[K+] |
CHEMBL4298150 | CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.O=C(O)/C=C/C(=O)O |
CHEMBL4298153 | Br.Br.CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1 |
CHEMBL4298154 | COCCOCCOCCOCCOCCOCCO[C@H]1CCC2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5.O=P(O)(O)O |
CHEMBL4298155 | CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1.Cl |
CHEMBL4298156 | COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1.Cl.Cl |
CHEMBL4298162 | CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21 |
CHEMBL4298164 | COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1.O=C(O)CC(O)C(=O)O |
CHEMBL4298165 | CS(=O)(=O)NCCN1C(=O)NC[C@]12CCN1CCc3c(oc4ccccc34)[C@@H]1C2 |
CHEMBL4298166 | CS(=O)(=O)NCCN1C(=O)NC[C@]12CCN1CCc3c(oc4ccccc34)[C@@H]1C2.Cl |
CHEMBL4298167 | O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1.O=C(O)/C=C\C(=O)O |
CHEMBL4298168 | CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@@H](n4ncnc4-c4ccncc4)[C@@H]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O |
CHEMBL4298169 | O=C(O)c1cc(F)c2nc(N3[C@H]4CC[C@@H]3C[C@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 |
CHEMBL4298172 | O=C(c1cccnc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1 |
CHEMBL4298173 | CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O |
CHEMBL4298174 | Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1.Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O |
CHEMBL4293979 | NC(=O)c1ccc(OCCOc2ccccc2)cc1 |
CHEMBL4293980 | Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(C(=O)O)cc2)cc1 |
CHEMBL4293981 | Cc1n[nH]c2c1C(c1ccc(N(C)C)cc1)C=C(N)N2 |
CHEMBL4293982 | CNS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12 |
CHEMBL4294059 | O=C(c1ccccc1Cl)c1scnc1-c1cccc(Cl)c1 |
CHEMBL4294060 | CCCNC(=S)c1c(C)nn(-c2ccccc2)c1O |
CHEMBL4294061 | Cc1cc2nc(CO)cc(-c3ccccc3Cl)c2c(C)c1-c1ccncc1 |
CHEMBL4294062 | Fc1cccc(CN[C@H]2C[C@@H]2c2ccccc2)c1 |
CHEMBL4294063 | COc1ccc(-c2nc(S(C)(=O)=O)ncc2C(=O)NC2CCOCC2)cc1OC |
CHEMBL4294143 | Cc1nn(C)c(Oc2ccc(Br)cc2)c1/C=N\OCc1c(Cl)c(-c2ccc(Cl)cc2)nn1C |
CHEMBL4294144 | CC[C@H]1c2cccn2CCN1S(=O)(=O)c1ccc2c(c1)OCO2 |
CHEMBL4294145 | COc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1OCCCCn1ccnc1 |
CHEMBL4294146 | [N-]=[N+]=NCCOCCOCCOc1ccc(-c2oc3ccccc3c(=O)c2OCc2ccccc2)cc1 |
CHEMBL4294147 | CN(C)S(=O)(=O)c1ccc(/C=C/c2nc3ccccc3s2)cc1 |
CHEMBL4294148 | Brc1ccccc1CN[C@H]1C[C@@H]1c1ccccc1 |
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