 | | VDF | | Name: | 2-O-phosphono-beta-L-arabinopyranose | | Formula: | C5 H11 O8 P | | SMILES: | O[CH]1CO[CH](O)[CH](O[P](O)(O)=O)[CH]1O | | InChi: | InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1 | | Synonyms: | 2-O-phosphono-beta-L-arabinose | | Definition date: | 2023-03-01 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | [(2~{S},3~{R},4~{S},5~{S})-2,4,5-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate |
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 | | Q30 | | Name: | 3-[(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one | | Formula: | C23 H34 O5 | | SMILES: | C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5 | | InChi: | InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21+,22-,23-/m0/s1 | | Definition date: | 2023-03-15 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 3-[(3~{S},5~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one |
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 | | UKU | | Name: | [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-N-[9-[(2R,3S,5R)-5-[[[(2R,3S)-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid | | Formula: | C21 H34 N6 O16 P2 | | SMILES: | CC(C)[CH](O)[CH](O)C(=O)N[P](O)(=O)O[CH]1C[CH](O)[CH](O1)n2cnc3c(N[P](O)(=O)O[CH]4[CH](O)O[CH](CO)[CH](O)[CH]4O)ncnc23 | | InChi: | InChI=1S/C21H34N6O16P2/c1-7(2)12(30)15(33)19(34)26-45(38,39)42-10-3-8(29)20(41-10)27-6-24-11-17(22-5-23-18(11)27)25-44(36,37)43-16-14(32)13(31)9(4-28)40-21(16)35/h5-10,12-16,20-21,28-33,35H,3-4H2,1-2H3,(H2,26,34,38,39)(H2,22,23,25,36,37)/t8-,9+,10+,12-,13+,14-,15+,16+,20+,21-/m0/s1 | | Synonyms: | Agrocin 84 (alpha-D-glucopyranose form) | | Definition date: | 2023-02-07 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-~{N}-[9-[(2~{R},3~{S},5~{R})-5-[[[(2~{R},3~{S})-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid |
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 | | Y8X | | Name: | (2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one | | Formula: | C15 H13 Cl N2 O | | SMILES: | Cc1cccc(c1)C1Nc2cccc(Cl)c2C(=O)N1 | | InChi: | InChI=1S/C15H13ClN2O/c1-9-4-2-5-10(8-9)14-17-12-7-3-6-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/t14-/m0/s1 | | Definition date: | 2023-01-12 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one |
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 | | XBF | | Name: | ~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide | | Formula: | C16 H25 N O4 | | SMILES: | CCCCCCCCN(C)C(=O)c1cc(O)c(O)c(O)c1 | | InChi: | InChI=1S/C16H25NO4/c1-3-4-5-6-7-8-9-17(2)16(21)12-10-13(18)15(20)14(19)11-12/h10-11,18-20H,3-9H2,1-2H3 | | Definition date: | 2023-10-27 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | ~{N}-methyl-~{N}-octyl-3,4,5-tris(oxidanyl)benzamide |
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 | | VWE | | Name: | 2-fluoranyl-5-sulfo-benzoic acid | | Formula: | C7 H5 F O5 S | | SMILES: | OC(=O)c1cc(ccc1F)[S](O)(=O)=O | | InChi: | InChI=1S/C7H5FO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,(H,9,10)(H,11,12,13) | | Definition date: | 2023-04-12 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 2-fluoranyl-5-sulfo-benzoic acid |
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 | | VWO | | Name: | 6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid | | Formula: | C10 H9 N O4 S | | SMILES: | Nc1ccc2cc(cc(O)c2c1)[S](O)(=O)=O | | InChi: | InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15) | | Synonyms: | 7-amino-1-naphthol-3-sulfonic acid | | Definition date: | 2023-04-12 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid |
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 | | YAT | | Name: | emetine | | Formula: | C29 H40 N2 O4 | | SMILES: | COc1cc2CCNC(CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC | | InChi: | InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 | | Synonyms: | (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine | | Definition date: | 2023-01-20 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (5S)-6',7',10,11-tetramethoxyemetan |
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 | | VWZ | | Name: | 4-phenylbenzenesulfonic acid | | Formula: | C12 H10 O3 S | | SMILES: | O[S](=O)(=O)c1ccc(cc1)c2ccccc2 | | InChi: | InChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15) | | Definition date: | 2023-04-12 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 4-phenylbenzenesulfonic acid |
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 | | YBE | | Name: | tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate | | Formula: | C28 H37 N5 O4 | | SMILES: | Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c2cc1 | | InChi: | InChI=1S/C28H37N5O4/c1-16-25(17(2)37-32-16)18-9-14-23-22(15-18)31-26(21-7-6-8-24(34)30-21)33(23)20-12-10-19(11-13-20)29-27(35)36-28(3,4)5/h9,14-15,19-21H,6-8,10-13H2,1-5H3,(H,29,35)(H,30,34)/t19-,20+,21-/m0/s1 | | Definition date: | 2023-01-23 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate |
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 | | YBO | | Name: | (2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid | | Formula: | C24 H20 F2 N4 O4 S2 | | SMILES: | NS(=O)(=O)c1ccc(cc1F)Cc1c(nn(c2nc(cs2)C(=O)O)c1CC1CC1)c1ccc(F)cc1 | | InChi: | InChI=1S/C24H20F2N4O4S2/c25-16-6-4-15(5-7-16)22-17(9-14-3-8-21(18(26)10-14)36(27,33)34)20(11-13-1-2-13)30(29-22)24-28-19(12-35-24)23(31)32/h3-8,10,12-13H,1-2,9,11H2,(H,31,32)(H2,27,33,34) | | Definition date: | 2023-01-23 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid |
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 | | WX9 | | Name: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one | | Formula: | C26 H27 F3 N6 O | | SMILES: | C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C | | InChi: | InChI=1S/C26H27F3N6O/c1-16-10-25(11-16,24-32-30-15-33(24)3)20-7-5-6-18(8-20)22-9-21(26(27,28)29)14-35(23(22)36)17(2)19-12-31-34(4)13-19/h5-9,12-17H,10-11H2,1-4H3/t16-,17-,25+/m0/s1 | | Definition date: | 2023-10-17 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{S})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one |
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 | | VXZ | | Name: | 2-azanyl-5-sulfo-benzoic acid | | Formula: | C7 H7 N O5 S | | SMILES: | Nc1ccc(cc1C(O)=O)[S](O)(=O)=O | | InChi: | InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13) | | Definition date: | 2023-04-12 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 2-azanyl-5-sulfo-benzoic acid |
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 | | S9F | | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-1$l^{4},3,5,7-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | | Formula: | C10 H17 N5 O14 P3 | | SMILES: | NC1=NC(=O)[N-]2=C(N1)N(C=C2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O | | InChi: | InChI=1S/C10H17N5O14P3/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,4-7,16-17H,3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,12,13,18)/q-1/t4-,5-,6-,7-/m1/s1 | | Definition date: | 2023-08-24 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-3,5,7-triaza-1-azanuidabicyclo[4.3.0]nona-1(6),3,8-trien-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
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 | | A1ABA | | Name: | [2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol | | Formula: | C12 H14 F3 N O2 | | SMILES: | FC(F)(F)c1cc(CO)c(cc1)N1CCOCC1 | | InChi: | InChI=1S/C12H14F3NO2/c13-12(14,15)10-1-2-11(9(7-10)8-17)16-3-5-18-6-4-16/h1-2,7,17H,3-6,8H2 | | Definition date: | 2024-01-04 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | [2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol |
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 | | A1ABE | | Name: | (3M)-3-(furan-2-yl)benzoic acid | | Formula: | C11 H8 O3 | | SMILES: | O=C(O)c1cccc(c1)c1ccco1 | | InChi: | InChI=1S/C11H8O3/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H,(H,12,13) | | Definition date: | 2024-01-04 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (3M)-3-(furan-2-yl)benzoic acid |
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 | | A1ABF | | Name: | 4-[(pyridin-2-yl)oxy]benzonitrile | | Formula: | C12 H8 N2 O | | SMILES: | N#Cc1ccc(cc1)Oc1ccccn1 | | InChi: | InChI=1S/C12H8N2O/c13-9-10-4-6-11(7-5-10)15-12-3-1-2-8-14-12/h1-8H | | Definition date: | 2024-01-04 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 4-[(pyridin-2-yl)oxy]benzonitrile |
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 | | A1ABQ | | Name: | (5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine | | Formula: | C10 H11 F N2 S | | SMILES: | CC1CN=C(Nc2ccc(F)cc2)S1 | | InChi: | InChI=1S/C10H11FN2S/c1-7-6-12-10(14-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1 | | Definition date: | 2024-01-04 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine |
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 | | A1ABU | | Name: | 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | | Formula: | C13 H17 N3 O | | SMILES: | O=C1NCN(c2ccccc2)C21CCNCC2 | | InChi: | InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17) | | Definition date: | 2024-01-04 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one |
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 | | A1ABV | | Name: | (4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione | | Formula: | C11 H15 N O3 S | | SMILES: | CC(C)N1CC(O)c2ccccc2S1(=O)=O | | InChi: | InChI=1S/C11H15NO3S/c1-8(2)12-7-10(13)9-5-3-4-6-11(9)16(12,14)15/h3-6,8,10,13H,7H2,1-2H3/t10-/m1/s1 | | Definition date: | 2024-01-04 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione |
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 | | A1ABY | | Name: | 1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one | | Formula: | C15 H20 N2 O3 | | SMILES: | CC(=O)N1CC(Oc2ccccn2)C2CC1CCC2O | | InChi: | InChI=1S/C15H20N2O3/c1-10(18)17-9-14(20-15-4-2-3-7-16-15)12-8-11(17)5-6-13(12)19/h2-4,7,11-14,19H,5-6,8-9H2,1H3/t11-,12-,13+,14-/m0/s1 | | Definition date: | 2024-01-04 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | 1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one |
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 | | A1ACE | | Name: | (4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one | | Formula: | C35 H39 N O6 | | SMILES: | Nc1cccc(c1)Cc1ccc(cc1)C1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO | | InChi: | InChI=1S/C35H39NO6/c1-33-13-12-25(38)16-23(33)10-11-26-27-17-30-35(29(40)19-37,34(27,2)18-28(39)31(26)33)42-32(41-30)22-8-6-20(7-9-22)14-21-4-3-5-24(36)15-21/h3-9,12-13,15-16,26-28,30-32,37,39H,10-11,14,17-19,36H2,1-2H3/t26-,27-,28+,30+,31+,32+,33-,34-,35+/m0/s1 | | Definition date: | 2024-01-11 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one |
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 | | A1ACJ | | Name: | (2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide | | Formula: | C17 H15 Br N4 O6 | | SMILES: | O=C(Nc1conc1)C=1N=C(c2cccc(Br)c2OCCO)N(C)C(=O)C=1O | | InChi: | InChI=1S/C17H15BrN4O6/c1-22-15(10-3-2-4-11(18)14(10)27-6-5-23)21-12(13(24)17(22)26)16(25)20-9-7-19-28-8-9/h2-4,7-8,23-24H,5-6H2,1H3,(H,20,25) | | Definition date: | 2024-01-12 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide |
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 | | 9T4 | | Name: | (4R)-N-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide | | Formula: | C21 H18 Cl2 N2 O3 | | SMILES: | CC1=C([CH](c2occc2)C3=C(CCCC3=O)N1)C(=O)Nc4cc(Cl)ccc4Cl | | InChi: | InChI=1S/C21H18Cl2N2O3/c1-11-18(21(27)25-15-10-12(22)7-8-13(15)23)20(17-6-3-9-28-17)19-14(24-11)4-2-5-16(19)26/h3,6-10,20,24H,2,4-5H2,1H3,(H,25,27)/t20-/m0/s1 | | Definition date: | 2023-04-19 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (4~{R})-~{N}-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide |
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 | | 9UJ | | Name: | (2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid | | Formula: | C22 H19 Cl N2 O4 S | | SMILES: | Cc1onc(C)c1c2ccc(cc2)C(=O)N3[CH](CS[CH]3c4ccccc4Cl)C(O)=O | | InChi: | InChI=1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1 | | Synonyms: | TUG-1375 | | Definition date: | 2023-04-20 | | Last modified: | 2024-01-19 | | Release date: | 2024-01-24 | | Identifier: | (2~{R},4~{R})-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid |
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