 | | IU2 | | Name: | 2-chloranyl-~{N}-methyl-9-phenyl-purin-6-amine | | Formula: | C12 H10 Cl N5 | | SMILES: | CNc1nc(Cl)nc2n(cnc12)c3ccccc3 | | InChi: | InChI=1S/C12H10ClN5/c1-14-10-9-11(17-12(13)16-10)18(7-15-9)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,16,17) | | Definition date: | 2023-08-03 | | Last modified: | 2023-12-01 | | Release date: | 2023-12-06 | | Identifier: | 2-chloranyl-~{N}-methyl-9-phenyl-purin-6-amine |
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 | | MHS | | Name: | N1-METHYLATED HISTIDINE | | Formula: | C7 H11 N3 O2 | | SMILES: | O=C(O)C(N)Cc1cncn1C | | InChi: | InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2023-11-03 | | Identifier: | 3-methyl-L-histidine |
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 | | N6X | | Name: | N-(5-amino-4-methylpyridin-3-yl)-2-(3-cyanophenyl)acetamide | | Formula: | C15 H14 N4 O | | SMILES: | O=C(Nc1cncc(N)c1C)Cc1cccc(C#N)c1 | | InChi: | InChI=1S/C15H14N4O/c1-10-13(17)8-18-9-14(10)19-15(20)6-11-3-2-4-12(5-11)7-16/h2-5,8-9H,6,17H2,1H3,(H,19,20) | | Definition date: | 2023-08-16 | | Last modified: | 2023-11-03 | | Release date: | 2023-11-08 | | Identifier: | N-(5-amino-4-methylpyridin-3-yl)-2-(3-cyanophenyl)acetamide |
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 | | B17 | | Name: | {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO~13~}COPPER | | Formula: | C17 H23 Cu N3 O9 S | | SMILES: | O=C1O[Cu]OC(=O)CN(C1)CCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N | | InChi: | InChI=1S/C17H25N3O9S.Cu/c18-30(26,27)14-3-1-13(2-4-14)17(25)19-5-7-28-9-10-29-8-6-20(11-15(21)22)12-16(23)24 | | Definition date: | 2006-03-27 | | Last modified: | 2023-09-23 | | Identifier: | {11-[(carboxy-kappaO)methyl]-1-oxo-1-(4-sulfamoylphenyl)-5,8-dioxa-2,11-diazatridecan-13-oato(2-)-kappaO~13~}copper |
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 | | M9I | | Name: | N-(alpha-L-Fucopyranosyl)benzamide | | Formula: | C13 H17 N O5 | | SMILES: | C[CH]1O[CH](NC(=O)c2ccccc2)[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C13H17NO5/c1-7-9(15)10(16)11(17)13(19-7)14-12(18)8-5-3-2-4-6-8/h2-7,9-11,13,15-17H,1H3,(H,14,18)/t7-,9+,10+,11-,13+/m0/s1 | | Synonyms: | ~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide | | Definition date: | 2022-07-26 | | Last modified: | 2022-10-28 | | Release date: | 2022-11-02 | | Identifier: | ~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide |
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 | | 8LK | | Name: | Pyrrolo-dC | | Formula: | C12 H15 N3 O4 | | SMILES: | CC1=CC2=CN([CH]3C[CH](O)[CH](CO)O3)C(=O)N=C2N1 | | InChi: | InChI=1S/C12H15N3O4/c1-6-2-7-4-15(12(18)14-11(7)13-6)10-3-8(17)9(5-16)19-10/h2,4,8-10,16-17H,3,5H2,1H3,(H,13,14,18)/t8-,9+,10+/m0/s1 | | Synonyms: | 3-[(2R,4S,5R)-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-one | | Definition date: | 2021-10-28 | | Last modified: | 2022-08-22 | | Release date: | 2021-11-17 | | Identifier: | 3-[(2~{R},4~{S},5~{R})-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]-6-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-2-one |
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 | | RGF | | Name: | (8S)-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid | | Formula: | C18 H17 F N4 O2 | | SMILES: | O=C(O)C1CN(CC21CCC2)c1ncnc2[NH]c3cc(F)ccc3c12 | | InChi: | InChI=1S/C18H17FN4O2/c19-10-2-3-11-13(6-10)22-15-14(11)16(21-9-20-15)23-7-12(17(24)25)18(8-23)4-1-5-18/h2-3,6,9,12H,1,4-5,7-8H2,(H,24,25)(H,20,21,22)/t12-/m0/s1 | | Definition date: | 2022-06-22 | | Last modified: | 2022-07-01 | | Release date: | 2022-07-06 | | Identifier: | (8S)-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid |
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 | | UKM | | Name: | (1R)-1-hydroxybutane-1-sulfonic acid | | Formula: | C4 H10 O4 S | | SMILES: | C(CCC)(O)S(=O)(O)=O | | InChi: | InChI=1S/C4H10O4S/c1-2-3-4(5)9(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)/t4-/m1/s1 | | Definition date: | 2020-05-20 | | Last modified: | 2021-11-19 | | Release date: | 2021-11-24 | | Identifier: | (1R)-1-hydroxybutane-1-sulfonic acid |
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 | | TEQ | | Name: | 5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine | | Formula: | C21 H19 F N6 | | SMILES: | Cc1ncccc1[CH]2C[CH](Nc3n2ncc3F)c4cccc5nc(N)ccc45 | | InChi: | InChI=1S/C21H19FN6/c1-12-13(5-3-9-24-12)19-10-18(27-21-16(22)11-25-28(19)21)14-4-2-6-17-15(14)7-8-20(23)26-17/h2-9,11,18-19,27H,10H2,1H3,(H2,23,26)/t18-,19+/m0/s1 | | Synonyms: | 5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine | | Definition date: | 2020-12-21 | | Last modified: | 2021-07-23 | | Release date: | 2021-07-28 | | Identifier: | 5-[(5~{S},7~{R})-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine |
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 | | NMR | | Name: | [3,5-bis(chloranyl)phenyl]-oxidanyl-oxidanylidene-boron | | Formula: | C6 H4 B Cl2 O2 | | SMILES: | O[B](=O)c1cc(Cl)cc(Cl)c1 | | InChi: | InChI=1S/C6H4BCl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10H | | Definition date: | 2021-02-26 | | Last modified: | 2021-06-25 | | Release date: | 2021-06-30 | | Identifier: | [3,5-bis(chloranyl)phenyl]-oxidanyl-oxidanylidene-boron |
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 | | OXB | | Name: | 3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide | | Formula: | C16 H26 N2 O3 S | | SMILES: | C[CH]1CO[CH](CN1CCC[S](N)(=O)=O)c2cc(C)ccc2C | | InChi: | InChI=1S/C16H26N2O3S/c1-12-5-6-13(2)15(9-12)16-10-18(14(3)11-21-16)7-4-8-22(17,19)20/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3,(H2,17,19,20)/t14-,16-/m0/s1 | | Definition date: | 2020-04-07 | | Last modified: | 2020-07-10 | | Release date: | 2020-07-15 | | Identifier: | 3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide |
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 | | YTZ | | Name: | 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide | | Formula: | C9 H9 N3 O2 S2 | | SMILES: | O=S(=O)(Nc1nccs1)c2ccc(N)cc2 | | InChi: | InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) | | Synonyms: | Sulfathiazole | | Definition date: | 2011-10-14 | | Last modified: | 2020-06-17 | | Identifier: | 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide |
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 | | 88A | | Name: | 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine | | Formula: | C23 H23 N5 O3 S | | SMILES: | O=S(=O)(c1ccc(cc1)c2cccn3nc(nc23)Nc5ccc(N4CCOCC4)cc5)C | | InChi: | InChI=1S/C23H23N5O3S/c1-32(29,30)20-10-4-17(5-11-20)21-3-2-12-28-22(21)25-23(26-28)24-18-6-8-19(9-7-18)27-13-15-31-16-14-27/h2-12H,13-16H2,1H3,(H,24,26) | | Synonyms: | [8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-morpholin-4-yl-phenyl)-amine | | Definition date: | 2012-04-16 | | Last modified: | 2020-06-17 | | Identifier: | 8-[4-(methylsulfonyl)phenyl]-N-[4-(morpholin-4-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine |
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 | | IVM | | Name: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17
-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy
clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside | | Formula: | C48 H74 O14 | | SMILES: | O=C5OC2CC(OC1(OC(C(C)CC)C(C)CC1)C2)CC=C(C)C(OC4OC(C)C(OC3OC(C)C(O)C(OC)C3)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC5C67O)C)C | | InChi: | InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 | | Synonyms: | 22,23-DIHYDROAVERMECTIN B1A | | Definition date: | 2011-04-15 | | Last modified: | 2020-06-17 | | Identifier: | (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside |
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 | | AX0 | | Name: | N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide | | Formula: | C24 H20 N6 O3 | | SMILES: | C4(=O)NN=C(c5c(c2oc1ccc(cc1c2C)C)n(c3ccc(cc3)NC(/C=C)=O)nc45)N | | InChi: | InChI=1S/C24H20N6O3/c1-4-18(31)26-14-6-8-15(9-7-14)30-21(19-20(29-30)24(32)28-27-23(19)25)22-13(3)16-11-12(2)5-10-17(16)33-22/h4-11H,1H2,2-3H3,(H2,25,27)(H,26,31)(H,28,32) | | Definition date: | 2018-12-04 | | Last modified: | 2019-11-01 | | Release date: | 2019-11-06 | | Identifier: | N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide |
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 | | FWN | | Name: | 2-[2-(2-ethoxyethoxy)ethoxy]ethanol | | Formula: | C8 H18 O4 | | SMILES: | CCOCCOCCOCCO | | InChi: | InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3 | | Definition date: | 2018-08-08 | | Last modified: | 2019-02-08 | | Release date: | 2019-02-13 | | Identifier: | 2-[2-(2-ethoxyethoxy)ethoxy]ethanol |
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 | | 8LU | | Name: | (2R)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide | | Formula: | C28 H31 Cl F2 N6 O4 | | SMILES: | FCC(=O)N1CCC[CH]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN5CCOCC5 | | InChi: | InChI=1S/C28H31ClF2N6O4/c29-20-13-18(4-5-21(20)31)34-27-19-14-23(35-28(39)24-3-1-7-37(24)26(38)16-30)25(15-22(19)32-17-33-27)41-10-2-6-36-8-11-40-12-9-36/h4-5,13-15,17,24H,1-3,6-12,16H2,(H,35,39)(H,32,33,34)/t24-/m1/s1 | | Definition date: | 2017-08-02 | | Last modified: | 2018-07-20 | | Release date: | 2018-07-25 | | Identifier: | (2~{R})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide |
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 | | 47V | | Name: | 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide | | Formula: | C12 H12 N2 O2 | | SMILES: | O=C(c1cc(oc1C)C)Nc2ccncc2 | | InChi: | InChI=1S/C12H12N2O2/c1-8-7-11(9(2)16-8)12(15)14-10-3-5-13-6-4-10/h3-7H,1-2H3,(H,13,14,15) | | Definition date: | 2015-02-11 | | Last modified: | 2016-02-26 | | Release date: | 2016-03-02 | | Identifier: | 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide |
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 | | 21E | | Name: | 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide | | Formula: | C17 H19 N5 O | | SMILES: | O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(C)(C)C)N | | InChi: | InChI=1S/C17H19N5O/c1-17(2,3)22-15(18)13(16(19)23)14(21-22)12-9-8-10-6-4-5-7-11(10)20-12/h4-9H,18H2,1-3H3,(H2,19,23) | | Definition date: | 2013-08-15 | | Last modified: | 2013-09-27 | | Release date: | 2013-10-02 | | Identifier: | 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide |
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 | | RFN | | Name: | (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-phenylpyridin-1(2H)-yl)butanamide | | Formula: | C17 H20 N2 O5 S | | SMILES: | O=S(=O)(C(C(=O)NO)(CCN1C=CC(=CC1=O)c2ccccc2)C)C | | InChi: | InChI=1S/C17H20N2O5S/c1-17(16(21)18-22,25(2,23)24)9-11-19-10-8-14(12-15(19)20)13-6-4-3-5-7-13/h3-8,10,12,22H,9,11H2,1-2H3,(H,18,21)/t17-/m1/s1 | | Definition date: | 2011-11-04 | | Last modified: | 2012-01-27 | | Identifier: | (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-phenylpyridin-1(2H)-yl)butanamide |
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 | | GOB | | Name: | 4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid | | Formula: | C24 H25 N3 O7 S | | SMILES: | O=S(=O)(N(c1ccccc1)c2ccc(N)cc2)c3cc(c(OC)cc3OC)NC(=O)CCC(=O)O | | InChi: | InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30) | | Definition date: | 2011-10-05 | | Last modified: | 2011-10-14 | | Identifier: | 4-({5-[(4-aminophenyl)(phenyl)sulfamoyl]-2,4-dimethoxyphenyl}amino)-4-oxobutanoic acid |
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 | | XK9 | | Name: | N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide | | Formula: | C18 H17 N7 O4 | | SMILES: | [O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc(C(=NNC(=[N@H])NO)C)cc3 | | InChi: | InChI=1S/C18H17N7O4/c1-10(22-23-18(19)24-27)11-5-7-13(8-6-11)20-17(26)14-9-12-3-2-4-15(25(28)29)16(12)21-14/h2-9,21,27H,1H3,(H,20,26)(H3,19,23,24)/b22-10+ | | Definition date: | 2010-07-07 | | Last modified: | 2011-07-15 | | Identifier: | N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide |
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 | | Z12 | | Name: | 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide | | Formula: | C21 H12 Cl4 N2 O3 S | | SMILES: | Clc1ccc(c(Cl)c1)S(=O)(=O)Nc4cc(Cl)c(Oc2cc3ccccc3nc2)c(Cl)c4 | | InChi: | InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H | | Definition date: | 2009-01-20 | | Last modified: | 2011-06-04 | | Identifier: | 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide |
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 | | GNB | | Name: | S-P-NITROBENZYLOXYCARBONYLGLUTATHIONE | | Formula: | C18 H24 N4 O10 S | | SMILES: | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC(OCc1ccc(cc1)[N+]([O-])=O)O | | InChi: | InChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,18?/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | L-gamma-glutamyl-S-{(S)-hydroxy[(4-nitrobenzyl)oxy]methyl}-L-cysteinylglycine |
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 | | A47 | | Name: | N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE | | Formula: | C11 H16 N5 O7 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c2ncnc1NOC)CC3O | | InChi: | InChI=1S/C11H16N5O7P/c1-21-15-10-9-11(13-4-12-10)16(5-14-9)8-2-6(17)7(23-8)3-22-24(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,15)(H2,18,19,20)/t6-,7+,8+/m0/s1 | | Definition date: | 2000-02-16 | | Last modified: | 2011-06-04 | | Identifier: | 2'-deoxy-N-methoxyadenosine 5'-(dihydrogen phosphate) |
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