 | | YDO | | Name: | 5'-deoxy-5'-(ethylsulfamamido)adenosine | | Formula: | C12 H19 N7 O5 S | | SMILES: | CCNS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C12H19N7O5S/c1-2-17-25(22,23)18-3-6-8(20)9(21)12(24-6)19-5-16-7-10(13)14-4-15-11(7)19/h4-6,8-9,12,17-18,20-21H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 | | Definition date: | 2023-12-01 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 5'-deoxy-5'-(ethylsulfamamido)adenosine |
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 | | UDI | | Name: | butane-1,4-dithiol | | Formula: | C4 H10 S2 | | SMILES: | SCCCCS | | InChi: | InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2 | | Synonyms: | 1,2-dithiane 1-oxide (reacted) | | Definition date: | 2023-02-01 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | butane-1,4-dithiol |
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 | | XHZ | | Name: | 6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde | | Formula: | C13 H8 O2 | | SMILES: | C#Cc1cc2ccc(O)c(C=O)c2cc1 | | InChi: | InChI=1S/C13H8O2/c1-2-9-3-5-11-10(7-9)4-6-13(15)12(11)8-14/h1,3-8,15H | | Definition date: | 2023-06-06 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde |
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 | | W2T | | Name: | (3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide | | Formula: | C26 H24 Cl F N4 O3 | | SMILES: | Fc1ccc(cc1)C(C)NC(=O)c1cc2c(cc1)NC(=O)C/2=C/c1[NH]c(C)c(NC(=O)CCl)c1C | | InChi: | InChI=1S/C26H24ClFN4O3/c1-13-22(29-15(3)24(13)32-23(33)12-27)11-20-19-10-17(6-9-21(19)31-26(20)35)25(34)30-14(2)16-4-7-18(28)8-5-16/h4-11,14,29H,12H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b20-11-/t14-/m1/s1 | | Definition date: | 2023-09-22 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | (3Z)-3-{[4-(2-chloroacetamido)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide |
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 | | V8O | | Name: | 5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide | | Formula: | C19 H15 N3 O2 S2 | | SMILES: | Cc1cc(cnc1c2cccc3ncccc23)c4sc(cc4)[S](N)(=O)=O | | InChi: | InChI=1S/C19H15N3O2S2/c1-12-10-13(17-7-8-18(25-17)26(20,23)24)11-22-19(12)15-4-2-6-16-14(15)5-3-9-21-16/h2-11H,1H3,(H2,20,23,24) | | Definition date: | 2023-02-27 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide |
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 | | W3F | | Name: | (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide | | Formula: | C30 H27 F N4 O5 | | SMILES: | O=C(Nc1c(C)c(/C=C2/c3cc(ccc3NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C)C(O)c1ccco1 | | InChi: | InChI=1S/C30H27FN4O5/c1-15-24(32-17(3)26(15)35-30(39)27(36)25-5-4-12-40-25)14-22-21-13-19(8-11-23(21)34-29(22)38)28(37)33-16(2)18-6-9-20(31)10-7-18/h4-14,16,27,32,36H,1-3H3,(H,33,37)(H,34,38)(H,35,39)/b22-14-/t16-,27+/m1/s1 | | Definition date: | 2023-09-22 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide |
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 | | XJB | | Name: | 3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid | | Formula: | C23 H26 N4 O5 | | SMILES: | Nc1nc(c2ccc(OC)cc2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 | | InChi: | InChI=1S/C23H26N4O5/c1-30-17-10-7-16(8-11-17)20-21(22(24)27-23(25)26-20)32-14-4-13-31-18-6-3-2-5-15(18)9-12-19(28)29/h2-3,5-8,10-11H,4,9,12-14H2,1H3,(H,28,29)(H4,24,25,26,27) | | Definition date: | 2022-11-22 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
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 | | XJN | | Name: | 3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid | | Formula: | C21 H30 N4 O4 | | SMILES: | Nc1nc(CCCCC)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 | | InChi: | InChI=1S/C21H30N4O4/c1-2-3-4-9-16-19(20(22)25-21(23)24-16)29-14-7-13-28-17-10-6-5-8-15(17)11-12-18(26)27/h5-6,8,10H,2-4,7,9,11-14H2,1H3,(H,26,27)(H4,22,23,24,25) | | Definition date: | 2022-11-23 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid |
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 | | XJT | | Name: | 3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid | | Formula: | C23 H23 F3 N4 O4 | | SMILES: | Nc1nc(c2cc(ccc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 | | InChi: | InChI=1S/C23H23F3N4O4/c24-23(25,26)16-7-3-6-15(13-16)19-20(21(27)30-22(28)29-19)34-12-4-11-33-17-8-2-1-5-14(17)9-10-18(31)32/h1-3,5-8,13H,4,9-12H2,(H,31,32)(H4,27,28,29,30) | | Definition date: | 2022-11-23 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid |
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 | | XJZ | | Name: | 3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid | | Formula: | C23 H23 F3 N4 O4 | | SMILES: | Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 | | InChi: | InChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30) | | Definition date: | 2022-11-23 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid |
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 | | XK8 | | Name: | 3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid | | Formula: | C20 H28 N4 O5 | | SMILES: | Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 | | InChi: | InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24) | | Definition date: | 2022-11-23 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
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 | | YIZ | | Name: | 4-(acetamidomethyl)-N-hydroxybenzamide | | Formula: | C10 H12 N2 O3 | | SMILES: | ONC(=O)c1ccc(CNC(C)=O)cc1 | | InChi: | InChI=1S/C10H12N2O3/c1-7(13)11-6-8-2-4-9(5-3-8)10(14)12-15/h2-5,15H,6H2,1H3,(H,11,13)(H,12,14) | | Definition date: | 2023-02-06 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 4-(acetamidomethyl)-N-hydroxybenzamide |
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 | | YJ5 | | Name: | 4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide | | Formula: | C17 H26 N2 O3 | | SMILES: | CCCCC(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO | | InChi: | InChI=1S/C17H26N2O3/c1-3-5-7-16(20)19(12-6-4-2)13-14-8-10-15(11-9-14)17(21)18-22/h8-11,22H,3-7,12-13H2,1-2H3,(H,18,21) | | Definition date: | 2023-02-06 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide |
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 | | XKI | | Name: | 3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid | | Formula: | C23 H23 F3 N4 O4 | | SMILES: | Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 | | InChi: | InChI=1S/C23H23F3N4O4/c24-23(25,26)16-8-3-2-7-15(16)19-20(21(27)30-22(28)29-19)34-13-5-12-33-17-9-4-1-6-14(17)10-11-18(31)32/h1-4,6-9H,5,10-13H2,(H,31,32)(H4,27,28,29,30) | | Definition date: | 2022-11-23 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid |
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 | | UHU | | Name: | (1~{S},2~{S},3~{S},4~{S},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol | | Formula: | C6 H11 N O3 | | SMILES: | OC[CH]1[CH](O)[CH](O)[CH]2N[CH]12 | | InChi: | InChI=1S/C6H11NO3/c8-1-2-3-4(7-3)6(10)5(2)9/h2-10H,1H2/t2-,3+,4+,5+,6+/m1/s1 | | Definition date: | 2023-09-05 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | (1~{S},2~{S},3~{S},4~{S},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol |
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 | | UI5 | | Name: | (1~{S},2~{S},3~{S},4~{R})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol | | Formula: | C6 H13 N O3 | | SMILES: | N[CH]1C[CH](O)[CH](O)[CH]1CO | | InChi: | InChI=1S/C6H13NO3/c7-4-1-5(9)6(10)3(4)2-8/h3-6,8-10H,1-2,7H2/t3-,4-,5+,6+/m1/s1 | | Definition date: | 2023-09-05 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | (1~{S},2~{S},3~{S},4~{R})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol |
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 | | WOK | | Name: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C30 H37 F4 N5 O5 S | | SMILES: | FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3cc(F)ccc3s1)C2(C)C)C(C)(C)C | | InChi: | InChI=1S/C30H37F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-15-19(29(15,4)5)20(39)24(42)36-17(10-13-8-9-35-23(13)41)21(40)25-37-16-11-14(31)6-7-18(16)45-25/h6-7,11,13,15,17,19-22,40H,8-10,12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,15-,17-,19-,20-,21-,22+/m0/s1 | | Synonyms: | Inhibitor TKB-272, hemithioacetal bound form | | Definition date: | 2023-10-09 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | | VQO | | Name: | methanimidate | | Formula: | C H2 N O | | SMILES: | [O-]C=N | | InChi: | InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)/p-1 | | Definition date: | 2023-08-04 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | methanimidate |
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 | | XLK | | Name: | (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name) | | Formula: | C25 H41 F O3 | | SMILES: | FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C | | InChi: | InChI=1S/C25H41FO3/c1-15(4-6-18(28)14-26)20-8-9-21-19-7-5-16-12-17(27)10-11-24(16,2)22(19)13-23(29)25(20,21)3/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+,23+,24+,25-/m1/s1 | | Definition date: | 2022-11-29 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name) |
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 | | XLW | | Name: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol | | Formula: | C16 H13 F N4 O | | SMILES: | Fc1ccc(CNc2ncccc2c2ccncn2)c(O)c1 | | InChi: | InChI=1S/C16H13FN4O/c17-12-4-3-11(15(22)8-12)9-20-16-13(2-1-6-19-16)14-5-7-18-10-21-14/h1-8,10,22H,9H2,(H,19,20) | | Definition date: | 2022-11-29 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol |
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 | | XM6 | | Name: | 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol | | Formula: | C17 H14 F N3 O | | SMILES: | Fc1ccc(CNc2ncccc2c2ccccn2)c(O)c1 | | InChi: | InChI=1S/C17H14FN3O/c18-13-7-6-12(16(22)10-13)11-21-17-14(4-3-9-20-17)15-5-1-2-8-19-15/h1-10,22H,11H2,(H,20,21) | | Definition date: | 2022-11-29 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol |
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 | | XML | | Name: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol | | Formula: | C15 H13 F N4 O | | SMILES: | Fc1ccc(CNc2ncccc2c2c[NH]cn2)c(O)c1 | | InChi: | InChI=1S/C15H13FN4O/c16-11-4-3-10(14(21)6-11)7-19-15-12(2-1-5-18-15)13-8-17-9-20-13/h1-6,8-9,21H,7H2,(H,17,20)(H,18,19) | | Definition date: | 2022-11-29 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol |
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 | | XMR | | Name: | 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol | | Formula: | C15 H12 F N3 O2 | | SMILES: | Fc1ccc(CNc2ncccc2c2cocn2)c(O)c1 | | InChi: | InChI=1S/C15H12FN3O2/c16-11-4-3-10(14(20)6-11)7-18-15-12(2-1-5-17-15)13-8-21-9-19-13/h1-6,8-9,20H,7H2,(H,17,18) | | Definition date: | 2022-11-29 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol |
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 | | XMX | | Name: | 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol | | Formula: | C15 H12 F N3 O2 | | SMILES: | Fc1ccc(CNc2ncccc2c2ccon2)c(O)c1 | | InChi: | InChI=1S/C15H12FN3O2/c16-11-4-3-10(14(20)8-11)9-18-15-12(2-1-6-17-15)13-5-7-21-19-13/h1-8,20H,9H2,(H,17,18) | | Definition date: | 2022-11-29 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol |
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 | | L4F | | Name: | 2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate | | Formula: | C41 H49 N7 O6 S | | SMILES: | NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5 | | InChi: | InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1 | | Definition date: | 2022-11-10 | | Last modified: | 2023-12-08 | | Release date: | 2023-12-13 | | Identifier: | 2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate |
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