 | | M0F | | Name: | 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid | | Formula: | C16 H12 O4 | | SMILES: | OC(=O)c1ccc(Cc2coc3cc(O)ccc23)cc1 | | InChi: | InChI=1S/C16H12O4/c17-13-5-6-14-12(9-20-15(14)8-13)7-10-1-3-11(4-2-10)16(18)19/h1-6,8-9,17H,7H2,(H,18,19) | | Definition date: | 2022-07-18 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 4-[(6-oxidanyl-1-benzofuran-3-yl)methyl]benzoic acid |
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 | | 7UM | | Name: | 3-methyl-7-propyl-purine-2,6-dione | | Formula: | C9 H12 N4 O2 | | SMILES: | CCCn1cnc2N(C)C(=O)NC(=O)c12 | | InChi: | InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15) | | Definition date: | 2021-10-27 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 3-methyl-7-propyl-purine-2,6-dione |
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 | | PXW | | Name: | (1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium | | Formula: | C24 H24 Cl N4 O S | | SMILES: | S/C(N)=[N+]1C2CC(NC(=O)c3ccc(cc3Cl)c3cccc(c3)C3(C#N)CC3)C1CC2 | | InChi: | InChI=1S/C24H23ClN4OS/c25-19-11-15(14-2-1-3-16(10-14)24(13-26)8-9-24)4-6-18(19)22(30)28-20-12-17-5-7-21(20)29(17)23(27)31/h1-4,6,10-11,17,20-21H,5,7-9,12H2,(H3,27,28,30,31)/p+1/t17-,20+,21+/m0/s1 | | Definition date: | 2022-05-31 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | (1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium |
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 | | Q2Q | | Name: | 3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one | | Formula: | C19 H12 F3 N3 O | | SMILES: | FC(F)(F)c1nn2C(=O)CC(=Nc2c1c3ccccc3)c4ccccc4 | | InChi: | InChI=1S/C19H12F3N3O/c20-19(21,22)17-16(13-9-5-2-6-10-13)18-23-14(11-15(26)25(18)24-17)12-7-3-1-4-8-12/h1-10H,11H2 | | Definition date: | 2022-10-12 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one |
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 | | Q7F | | Name: | 6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine | | Formula: | C17 H20 N6 S | | SMILES: | CN(Cc1sccc1C)Cc2nc(N)nc(Nc3ccccc3)n2 | | InChi: | InChI=1S/C17H20N6S/c1-12-8-9-24-14(12)10-23(2)11-15-20-16(18)22-17(21-15)19-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H3,18,19,20,21,22) | | Definition date: | 2022-10-14 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine |
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 | | Q8N | | Name: | 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine | | Formula: | C15 H17 N7 S | | SMILES: | Cn1ccnc1SCc2nc(N)nc(Nc3cccc(C)c3)n2 | | InChi: | InChI=1S/C15H17N7S/c1-10-4-3-5-11(8-10)18-14-20-12(19-13(16)21-14)9-23-15-17-6-7-22(15)2/h3-8H,9H2,1-2H3,(H3,16,18,19,20,21) | | Definition date: | 2022-10-17 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine |
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 | | Q8U | | Name: | 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine | | Formula: | C30 H34 N8 | | SMILES: | Nc1nc(Nc2ccc3CC[CH](CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5 | | InChi: | InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1 | | Synonyms: | Bemcentinib | | Definition date: | 2022-10-17 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine |
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 | | Q9X | | Name: | 6-[[(5-bromanylthiophen-2-yl)methyl-methyl-amino]methyl]-~{N}4-(4-methylphenyl)-1,3,5-triazine-2,4-diamine | | Formula: | C17 H19 Br N6 S | | SMILES: | CN(Cc1sc(Br)cc1)Cc2nc(N)nc(Nc3ccc(C)cc3)n2 | | InChi: | InChI=1S/C17H19BrN6S/c1-11-3-5-12(6-4-11)20-17-22-15(21-16(19)23-17)10-24(2)9-13-7-8-14(18)25-13/h3-8H,9-10H2,1-2H3,(H3,19,20,21,22,23) | | Definition date: | 2022-10-17 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 6-[[(5-bromanylthiophen-2-yl)methyl-methyl-amino]methyl]-~{N}4-(4-methylphenyl)-1,3,5-triazine-2,4-diamine |
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 | | PKH | | Name: | ~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7$l^{4}-azabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide | | Formula: | C21 H23 Cl N5 O S | | SMILES: | N/C(S)=[N+]1/C2CC(NC(=O)c3ccc(cc3Cl)c3cncc(n3)C3CC3)C1CC2 | | InChi: | InChI=1S/C21H22ClN5OS/c22-15-7-12(18-10-24-9-17(25-18)11-1-2-11)3-5-14(15)20(28)26-16-8-13-4-6-19(16)27(13)21(23)29/h3,5,7,9-11,13,16,19H,1-2,4,6,8H2,(H3,23,26,28,29)/p+1/t13-,16+,19+/m0/s1 | | Definition date: | 2022-05-26 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | (1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(4M)-2-chloro-4-(6-cyclopropylpyrazin-2-yl)benzene-1-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium |
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 | | F3U | | Name: | 4-methanoyl-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid | | Formula: | C21 H12 O6 | | SMILES: | OC(=O)c1ccc(C=O)cc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24 | | InChi: | InChI=1S/C21H12O6/c22-10-11-1-4-14(21(25)26)17(7-11)20-15-5-2-12(23)8-18(15)27-19-9-13(24)3-6-16(19)20/h1-10,23H,(H,25,26) | | Definition date: | 2022-01-19 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 4-methanoyl-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid |
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 | | LHX | | Name: | (1R,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol | | Formula: | C17 H20 O6 | | SMILES: | COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2 | | InChi: | InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m0/s1 | | Definition date: | 2022-07-05 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | (1~{R},2~{R})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol |
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 | | LJC | | Name: | (1S,2S)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol | | Formula: | C17 H20 O6 | | SMILES: | COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2 | | InChi: | InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m1/s1 | | Definition date: | 2022-07-05 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | (1~{S},2~{S})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol |
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 | | LJL | | Name: | (1R,2S)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol | | Formula: | C17 H20 O6 | | SMILES: | COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2 | | InChi: | InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m1/s1 | | Definition date: | 2022-07-05 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | (1~{R},2~{S})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol |
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 | | LJU | | Name: | (1S,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol | | Formula: | C17 H20 O6 | | SMILES: | COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2 | | InChi: | InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m0/s1 | | Definition date: | 2022-07-05 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | (1~{S},2~{R})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol |
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 | | TZX | | Name: | 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine | | Formula: | C26 H29 N3 O4 | | SMILES: | COc1cc(cc(OC)c1OC)c2cncc3c2CCOc4cc(ccc34)N5CCNCC5 | | InChi: | InChI=1S/C26H29N3O4/c1-30-24-12-17(13-25(31-2)26(24)32-3)21-15-28-16-22-19(21)6-11-33-23-14-18(4-5-20(22)23)29-9-7-27-8-10-29/h4-5,12-16,27H,6-11H2,1-3H3 | | Definition date: | 2023-01-18 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine |
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 | | VFX | | Name: | 1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol | | Formula: | C17 H27 N O2 | | SMILES: | OC1(CCCCC1)C(CN(C)C)c1ccc(OC)cc1 | | InChi: | InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m0/s1 | | Definition date: | 2022-11-14 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol |
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 | | JLC | | Name: | ~{N}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide | | Formula: | C17 H14 N6 O | | SMILES: | Cn1cc(NC(=O)c2cc(nc3ccnn23)c4ccccc4)cn1 | | InChi: | InChI=1S/C17H14N6O/c1-22-11-13(10-19-22)20-17(24)15-9-14(12-5-3-2-4-6-12)21-16-7-8-18-23(15)16/h2-11H,1H3,(H,20,24) | | Definition date: | 2022-05-05 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | ~{N}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide |
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 | | JPO | | Name: | [(2R,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-(2-azanylethanoyl)sulfamate | | Formula: | C12 H16 Cl N7 O7 S | | SMILES: | NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(Cl)nc23 | | InChi: | InChI=1S/C12H16ClN7O7S/c13-12-17-9(15)6-10(18-12)20(3-16-6)11-8(23)7(22)4(27-11)2-26-28(24,25)19-5(21)1-14/h3-4,7-8,11,22-23H,1-2,14H2,(H,19,21)(H2,15,17,18)/t4-,7-,8-,11-/m1/s1 | | Definition date: | 2022-08-25 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(2-azanylethanoyl)sulfamate |
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 | | S8L | | Name: | 1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-pyrrole-2-carbaldehyde | | Formula: | C10 H16 N O14 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cccc2C=O)C(O)C1O | | InChi: | InChI=1S/C10H16NO14P3/c12-4-6-2-1-3-11(6)10-9(14)8(13)7(23-10)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-4,7-10,13-14H,5H2,(H,18,19)(H,20,21)(H2,15,16,17)/t7-,8-,9-,10?/m1/s1 | | Definition date: | 2022-06-27 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-pyrrole-2-carbaldehyde |
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 | | S8U | | Name: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrrole-2-carbaldehyde | | Formula: | C10 H14 N O7 P | | SMILES: | O=P(O)(O)OCC1OC(CC1O)n1cccc1C=O | | InChi: | InChI=1S/C10H14NO7P/c12-5-7-2-1-3-11(7)10-4-8(13)9(18-10)6-17-19(14,15)16/h1-3,5,8-10,13H,4,6H2,(H2,14,15,16)/t8-,9+,10+/m0/s1 | | Definition date: | 2022-06-27 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrrole-2-carbaldehyde |
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 | | S96 | | Name: | (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine | | Formula: | C15 H18 N3 O13 P3 S | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C(O)C1O)n1cnc2c(ccnc21)c1cccs1 | | InChi: | InChI=1S/C15H18N3O13P3S/c19-12-9(6-28-33(24,25)31-34(26,27)30-32(21,22)23)29-15(13(12)20)18-7-17-11-8(3-4-16-14(11)18)10-2-1-5-35-10/h1-5,7,9,12-13,15,19-20H,6H2,(H,24,25)(H,26,27)(H2,21,22,23)/t9-,12-,13-,15-/m1/s1 | | Definition date: | 2022-06-27 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine |
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 | | T7I | | Name: | 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one | | Formula: | C19 H12 F3 N3 O | | SMILES: | FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4 | | InChi: | InChI=1S/C19H12F3N3O/c20-19(21,22)17-16(13-9-5-2-6-10-13)18-23-14(11-15(26)25(18)24-17)12-7-3-1-4-8-12/h1-11,24H | | Definition date: | 2022-12-22 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one |
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 | | WHX | | Name: | 5-aminopentan-1-ol | | Formula: | C5 H13 N O | | SMILES: | NCCCCCO | | InChi: | InChI=1S/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2 | | Definition date: | 2022-09-09 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 5-aminopentan-1-ol |
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 | | IJB | | Name: | 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid | | Formula: | C16 H12 N2 O3 | | SMILES: | Nc1ccc2c(NC(=O)C2=Cc3ccc(cc3)C(O)=O)c1 | | InChi: | InChI=1S/C16H12N2O3/c17-11-5-6-12-13(15(19)18-14(12)8-11)7-9-1-3-10(4-2-9)16(20)21/h1-8H,17H2,(H,18,19)(H,20,21)/b13-7+ | | Definition date: | 2022-03-22 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid |
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 | | IL7 | | Name: | 4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide | | Formula: | C34 H44 Cl N3 O3 Si | | SMILES: | CN=C1C=CC2=C(c3ccc(cc3C)C(=O)NCCOCCOCCCCCCCl)c4ccc(N)cc4[Si](C)(C)C2=C1 | | InChi: | InChI=1S/C34H44ClN3O3Si/c1-24-21-25(34(39)38-16-18-41-20-19-40-17-8-6-5-7-15-35)9-12-28(24)33-29-13-10-26(36)22-31(29)42(3,4)32-23-27(37-2)11-14-30(32)33/h9-14,21-23H,5-8,15-20,36H2,1-4H3,(H,38,39)/b37-27+ | | Synonyms: | HaloTag with Me-TRaQ-G ligand | | Definition date: | 2022-03-31 | | Last modified: | 2023-01-27 | | Release date: | 2023-02-01 | | Identifier: | 4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide |
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