 | | YHA | | Name: | Homocitrulline | | Formula: | C7 H15 N3 O3 | | SMILES: | NC(CCCCNC(N)=O)C(=O)O | | InChi: | InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 | | Synonyms: | N~6~-carbamoyl-L-lysine | | Definition date: | 2021-03-04 | | Last modified: | 2024-09-27 | | Release date: | 2022-05-25 | | Identifier: | N~6~-carbamoyl-L-lysine |
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 | | PNY | | Name: | (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide | | Formula: | C11 H22 N2 O4 S | | SMILES: | O=C(NCCS)CCNC(=O)C(O)C(C)(C)CO | | InChi: | InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1 | | Synonyms: | pantetheine | | Definition date: | 2010-07-06 | | Last modified: | 2024-09-27 | | Identifier: | (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide |
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 | | PPI | | Name: | PROPANOIC ACID | | Formula: | C3 H6 O2 | | SMILES: | O=C(O)CC | | InChi: | InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | propanoic acid |
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 | | AQR | | Name: | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid | | Formula: | C29 H38 O4 | | SMILES: | C1=C2C(C(C)=C(C1=O)O)=CC=C3C4(C(CCC23C)(C5C(CC4)(CCC(C5)(C(=O)O)C)C)C)C | | InChi: | InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 | | Definition date: | 2018-11-20 | | Last modified: | 2024-09-27 | | Release date: | 2022-12-28 | | Identifier: | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid |
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 | | OYG | | Name: | 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione | | Formula: | C9 H10 N2 O3 | | SMILES: | N1C(NC(C([C@H]=[C@H]C(C)=O)=C1C)=O)=O | | InChi: | InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+ | | Definition date: | 2019-07-18 | | Last modified: | 2024-09-27 | | Release date: | 2020-02-19 | | Identifier: | 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione |
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 | | KOR | | Name: | L-HOMOCYSTEINE-S-N-S-L-CYSTEINE | | Formula: | C7 H15 N3 O5 S2 | | SMILES: | O=S(NSCCC(N)C(=O)O)CC(C(=O)O)N | | InChi: | InChI=1S/C7H15N3O5S2/c8-4(6(11)12)1-2-16-10-17(15)3-5(9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-,5-,17+/m0/s1 | | Synonyms: | N-THIOSULFOXIMIDE | | Definition date: | 2006-03-17 | | Last modified: | 2024-09-27 | | Identifier: | S-({(R)-[(2R)-2-amino-2-carboxyethyl]sulfinyl}amino)-L-homocysteine |
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 | | KUT | | Name: | KUT [2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl] | | Formula: | C35 H63 N3 O12 | | SMILES: | OC(=O)CCCCCCCCCCCCCCCCC(=O)N[CH](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC=O)C(O)=O | | InChi: | InChI=1S/C35H63N3O12/c39-21-24-49-26-25-47-23-20-37-33(42)29-50-28-27-48-22-19-36-31(40)18-17-30(35(45)46)38-32(41)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-34(43)44/h21,30H,1-20,22-29H2,(H,36,40)(H,37,42)(H,38,41)(H,43,44)(H,45,46)/t30-/m0/s1 | | Definition date: | 2019-06-28 | | Last modified: | 2024-09-27 | | Release date: | 2020-07-15 | | Identifier: | 18-[[(2~{S})-1-oxidanyl-1,5-bis(oxidanylidene)-5-[2-[2-[2-oxidanylidene-2-[2-[2-(2-oxidanylideneethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxidanylidene-octadecanoic acid |
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 | | K1R | | Name: | (2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMINO)SULFINYL]BUTANOIC ACID | | Formula: | C7 H15 N3 O5 S2 | | SMILES: | O=S(NSCC(N)C(=O)O)CCC(C(=O)O)N | | InChi: | InChI=1S/C7H15N3O5S2/c8-4(6(11)12)1-2-17(15)10-16-3-5(9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-,5-,17+/m0/s1 | | Synonyms: | N-THIOSULFOXIMIDE | | Definition date: | 2006-03-17 | | Last modified: | 2024-09-27 | | Identifier: | (2S)-2-amino-4-[(R)-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}amino)sulfinyl]butanoic acid |
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 | | SOA | | Name: | ISATOIC ANHYDRIDE | | Formula: | C7 H9 N O | | SMILES: | OCc1ccccc1N | | InChi: | InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | (2-aminophenyl)methanol |
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 | | BF6 | | Name: | [(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid | | Formula: | C20 H17 N3 O4 | | SMILES: | C(=C1N=C(CN)N(CC(O)=O)C1=O)c3ccc(C(c2ccccc2)=O)cc3 | | InChi: | InChI=1S/C20H17N3O4/c21-11-17-22-16(20(27)23(17)12-18(24)25)10-13-6-8-15(9-7-13)19(26)14-4-2-1-3-5-14/h1-10H,11-12,21H2,(H,24,25)/b16-10- | | Synonyms: | PEPTIDE DERIVED CHROMOPHORE | | Definition date: | 2018-12-20 | | Last modified: | 2024-09-27 | | Release date: | 2019-01-30 | | Identifier: | [(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
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 | | 0M6 | | Name: | N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide | | Formula: | C17 H27 N3 O3 S | | SMILES: | S=C(Nc1ccccc1)NC(C(=O)NC(CCO)CO)CC(C)C | | InChi: | InChI=1S/C17H27N3O3S/c1-12(2)10-15(16(23)18-14(11-22)8-9-21)20-17(24)19-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3,(H,18,23)(H2,19,20,24)/t14-,15-/m0/s1 | | Synonyms: | SNJ-1715, bound form | | Definition date: | 2012-02-28 | | Last modified: | 2024-09-27 | | Identifier: | N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide |
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 | | 30S | | Name: | 2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid | | Formula: | C15 H14 N4 O4 S | | SMILES: | O=S(=O)(O)c1ccccc1COc3c2c(nc(nc2N)N)ccc3 | | InChi: | InChI=1S/C15H14N4O4S/c16-14-13-10(18-15(17)19-14)5-3-6-11(13)23-8-9-4-1-2-7-12(9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19) | | Definition date: | 2014-05-14 | | Last modified: | 2024-09-27 | | Release date: | 2015-05-13 | | Identifier: | 2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid |
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 | | 2RG | | Name: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid | | Formula: | C22 H27 N3 O7 S | | SMILES: | O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2C(=NC(C2C)C(C=O)C(O)C)C(=O)O)C3 | | InChi: | InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-,19+/m1/s1 | | Synonyms: | ERTAPENEM, bound form POST-ISOMERIZED | | Definition date: | 2010-04-07 | | Last modified: | 2024-09-27 | | Identifier: | (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
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 | | 2XG | | Name: | 3,4-difluorobenzenethiol | | Formula: | C6 H4 F2 S | | SMILES: | Fc1ccc(S)cc1F | | InChi: | InChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H | | Definition date: | 2014-04-04 | | Last modified: | 2024-09-27 | | Release date: | 2014-09-10 | | Identifier: | 3,4-difluorobenzenethiol |
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 | | 3P7 | | Name: | (2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3
-oxazine-4-carboxylic acid | | Formula: | C18 H18 N2 O9 | | SMILES: | O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=C(C(=C)CO2)C(=O)O | | InChi: | InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17-,18+/m1/s1 | | Synonyms: | MOXALACTAM DERIVATIVE (open form) | | Definition date: | 2014-10-01 | | Last modified: | 2024-09-27 | | Release date: | 2014-10-15 | | Identifier: | (2R)-2-[(1R)-1-{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid |
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 | | 65T | | Name: | (2E)-2-[(4-sulfamoylphenyl)methoxyimino]ethanoic acid | | Formula: | C9 H10 N2 O5 S | | SMILES: | N[S](=O)(=O)c1ccc(CON=CC(O)=O)cc1 | | InChi: | InChI=1S/C9H10N2O5S/c10-17(14,15)8-3-1-7(2-4-8)6-16-11-5-9(12)13/h1-5H,6H2,(H,12,13)(H2,10,14,15)/b11-5- | | Definition date: | 2021-07-23 | | Last modified: | 2024-09-27 | | Release date: | 2023-01-18 | | Identifier: | (2~{E})-2-[(4-sulfamoylphenyl)methoxyimino]ethanoic acid |
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 | | 9CD | | Name: | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose | | Formula: | C10 H17 N O6 | | SMILES: | OC1C(C(OC(C1O)CO)O)NC([C@H]=CC)=O | | InChi: | InChI=1S/C10H17NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h2-3,5,7-10,12,14-16H,4H2,1H3,(H,11,13)/b3-2+/t5-,7-,8-,9-,10-/m1/s1 | | Synonyms: | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucose | | Definition date: | 2017-04-18 | | Last modified: | 2024-09-27 | | Release date: | 2017-10-18 | | Identifier: | 2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose |
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 | | FO6 | | Name: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | | Formula: | C27 H36 O3 | | SMILES: | CC(C)(O)C#CC#C[C]1(C)CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C | | InChi: | InChI=1S/C27H36O3/c1-19-21(17-22(28)18-24(19)29)11-10-20-9-8-15-27(5)23(20)12-16-26(27,4)14-7-6-13-25(2,3)30/h10-11,22-24,28-30H,1,8-9,12,15-18H2,2-5H3/b20-10+,21-11-/t22-,23+,24+,26+,27+/m1/s1 | | Definition date: | 2023-07-20 | | Last modified: | 2024-06-21 | | Release date: | 2024-06-26 | | Identifier: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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 | | ZUS | | Name: | 2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[(4-sulfamoylphenyl)methyl]acetamide | | Formula: | C18 H16 N2 O6 S | | SMILES: | NS(=O)(=O)c1ccc(cc1)CNC(=O)COc1ccc2C=CC(=O)Oc2c1 | | InChi: | InChI=1S/C18H16N2O6S/c19-27(23,24)15-6-1-12(2-7-15)10-20-17(21)11-25-14-5-3-13-4-8-18(22)26-16(13)9-14/h1-9H,10-11H2,(H,20,21)(H2,19,23,24) | | Definition date: | 2023-04-04 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | 2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-N-[(4-sulfamoylphenyl)methyl]acetamide |
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 | | P5X | | Name: | N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide | | Formula: | C24 H22 Cl N3 O S | | SMILES: | Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(cc2)N(C)C)sc1 | | InChi: | InChI=1S/C24H22ClN3OS/c1-27(2)20-7-9-21(10-8-20)28(15-22-12-19(25)16-30-22)24(29)11-18-14-26-13-17-5-3-4-6-23(17)18/h3-10,12-14,16H,11,15H2,1-2H3 | | Definition date: | 2022-05-25 | | Last modified: | 2023-08-25 | | Release date: | 2023-08-30 | | Identifier: | N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide |
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 | | 7PK | | Name: | (2~{S},4~{S},6~{R})-2-[(2~{S},3~{R},5~{S},6~{R})-3,5-bis(methylamino)-2,4,6-tris(oxidanyl)cyclohexyl]oxy-6-methyl-4-oxidanyl-oxan-3-one | | Formula: | C14 H26 N2 O7 | | SMILES: | CN[CH]1[CH](O)[CH](NC)[CH](O)[CH](O[CH]2O[CH](C)C[CH](O)C2=O)[CH]1O | | InChi: | InChI=1S/C14H26N2O7/c1-5-4-6(17)9(18)14(22-5)23-13-11(20)7(15-2)10(19)8(16-3)12(13)21/h5-8,10-17,19-21H,4H2,1-3H3/t5-,6+,7-,8+,10+,11+,12-,13+,14+/m1/s1 | | Definition date: | 2022-02-22 | | Last modified: | 2022-12-23 | | Release date: | 2022-12-28 | | Identifier: | (2~{S},4~{S},6~{R})-2-[(2~{S},3~{R},5~{S},6~{R})-3,5-bis(methylamino)-2,4,6-tris(oxidanyl)cyclohexyl]oxy-6-methyl-4-oxidanyl-oxan-3-one |
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 | | IEU | | Name: | 6-chloro-2-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-4-(morpholin-4-yl)quinazoline | | Formula: | C23 H24 Cl N5 O2 | | SMILES: | CN1CC(N=C1COc1nc(N2CCOCC2)c2cc(Cl)ccc2n1)c1ccccc1 | | InChi: | InChI=1S/C23H24ClN5O2/c1-28-14-20(16-5-3-2-4-6-16)25-21(28)15-31-23-26-19-8-7-17(24)13-18(19)22(27-23)29-9-11-30-12-10-29/h2-8,13,20H,9-12,14-15H2,1H3/t20-/m1/s1 | | Definition date: | 2022-01-25 | | Last modified: | 2022-10-07 | | Release date: | 2022-10-12 | | Identifier: | 6-chloro-2-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-4-(morpholin-4-yl)quinazoline |
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 | | FWR | | Name: | 1-[5-[2-(3-azanylpropyl)-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone | | Formula: | C15 H21 N3 O S | | SMILES: | CCc1c([nH]c(C)c1C(C)=O)c2csc(CCCN)n2 | | InChi: | InChI=1S/C15H21N3OS/c1-4-11-14(10(3)19)9(2)17-15(11)12-8-20-13(18-12)6-5-7-16/h8,17H,4-7,16H2,1-3H3 | | Definition date: | 2022-01-26 | | Last modified: | 2022-09-23 | | Release date: | 2022-09-28 | | Identifier: | 1-[5-[2-(3-azanylpropyl)-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone |
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 | | NJ0 | | Name: | (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide | | Formula: | C31 H32 N4 O2 S | | SMILES: | O=C(Cc1cccnc1)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCc1cccnc1 | | InChi: | InChI=1S/C31H32N4O2S/c36-30(19-26-13-7-15-32-20-26)35-28(17-24-9-3-1-4-10-24)23-38-29(18-25-11-5-2-6-12-25)31(37)34-22-27-14-8-16-33-21-27/h1-16,20-21,28-29H,17-19,22-23H2,(H,34,37)(H,35,36)/t28-,29+/m0/s1 | | Definition date: | 2022-04-04 | | Last modified: | 2022-07-22 | | Release date: | 2022-07-27 | | Identifier: | (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide |
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 | | QFC | | Name: | Mezigdomide | | Formula: | C32 H30 F N5 O4 | | SMILES: | O=C1NC(=O)CCC1N1Cc2c(cccc2OCc2ccc(cc2)CN2CCN(CC2)c2ccc(C#N)cc2F)C1=O | | InChi: | InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)/t28-/m0/s1 | | Definition date: | 2022-06-08 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | 4-[4-({4-[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}oxy)methyl]phenyl}methyl)piperazin-1-yl]-3-fluorobenzonitrile |
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