 | | UJ9 | | Name: | Cefepime (open) | | Formula: | C19 H29 N6 O5 S2 | | SMILES: | CON=C(C(=O)N[CH](CO)[CH]1SC[CH](C[N+]2(C)CCCC2)C(=N1)C(O)=O)c3csc(N)n3 | | InChi: | InChI=1S/C19H28N6O5S2/c1-25(5-3-4-6-25)7-11-9-31-17(23-14(11)18(28)29)12(8-26)21-16(27)15(24-30-2)13-10-32-19(20)22-13/h10-12,17,26H,3-9H2,1-2H3,(H3-,20,21,22,27,28,29)/p+1/b24-15-/t11-,12-,17-/m1/s1 | | Synonyms: | (2R,5S)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-ethyl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | | Definition date: | 2023-02-06 | | Last modified: | 2024-09-27 | | Release date: | 2024-09-04 | | Identifier: | (2~{R},5~{S})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-ethyl]-5-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
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 | | U4L | | Name: | (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile | | Formula: | C26 H30 N8 O | | SMILES: | CCC(=O)N1CC2(CCN(C2)c2nc(nc(c3c(C)ccc4[NH]ncc34)c2C#N)N2CCCC2)C1 | | InChi: | InChI=1S/C26H30N8O/c1-3-21(35)34-15-26(16-34)8-11-33(14-26)24-18(12-27)23(29-25(30-24)32-9-4-5-10-32)22-17(2)6-7-20-19(22)13-28-31-20/h6-7,13H,3-5,8-11,14-16H2,1-2H3,(H,28,31) | | Definition date: | 2022-08-04 | | Last modified: | 2024-09-27 | | Release date: | 2022-08-17 | | Identifier: | (4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile |
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 | | W6X | | Name: | 1,1,1-tris(fluoranyl)propan-2-one | | Formula: | C3 H3 F3 O | | SMILES: | CC(=O)C(F)(F)F | | InChi: | InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3 | | Definition date: | 2020-06-06 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 1,1,1-tris(fluoranyl)propan-2-one |
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 | | Q2X | | Name: | 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide | | Formula: | C21 H17 Cl N2 O2 | | SMILES: | Clc1ccc(cc1C(=O)Nc2ccccc2)C(=O)NCc3ccccc3 | | InChi: | InChI=1S/C21H17ClN2O2/c22-19-12-11-16(20(25)23-14-15-7-3-1-4-8-15)13-18(19)21(26)24-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,25)(H,24,26) | | Definition date: | 2022-10-12 | | Last modified: | 2024-09-27 | | Release date: | 2022-12-28 | | Identifier: | 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide |
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 | | KCX | | Name: | LYSINE NZ-CARBOXYLIC ACID | | Formula: | C7 H14 N2 O4 | | SMILES: | O=C(O)NCCCCC(C(=O)O)N | | InChi: | InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | N~6~-carboxy-L-lysine |
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 | | AAK | | Name: | ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate | | Formula: | C16 H22 N2 O3 | | SMILES: | CCC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12 | | InChi: | InChI=1S/C16H22N2O3/c1-5-14(19)17-10-11-18(15(20)21-16(2,3)4)13-9-7-6-8-12(13)17/h6-9H,5,10-11H2,1-4H3 | | Definition date: | 2017-08-18 | | Last modified: | 2024-09-27 | | Release date: | 2018-03-14 | | Identifier: | ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate |
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 | | Q2Y | | Name: | 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID | | Formula: | C27 H25 N5 O5 S | | SMILES: | O=C(NC(C(=O)C)CC(=O)O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4 | | InChi: | InChI=1S/C27H25N5O5S/c1-16(33)23(13-26(35)36)32-25(34)12-19-10-11-20(38-19)14-29-27(37)17-6-8-18(9-7-17)30-24-15-28-21-4-2-3-5-22(21)31-24/h2-11,15,23H,12-14H2,1H3,(H,29,37)(H,30,31)(H,32,34)(H,35,36)/t23-/m0/s1 | | Definition date: | 2004-01-09 | | Last modified: | 2024-09-27 | | Identifier: | (3S)-4-oxo-3-[({5-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]thiophen-2-yl}acetyl)amino]pentanoic acid |
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 | | KCY | | Name: | D-homocysteine | | Formula: | C4 H9 N O2 S | | SMILES: | C(C(N)CCS)(=O)O | | InChi: | InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1 | | Definition date: | 2015-03-10 | | Last modified: | 2024-09-27 | | Release date: | 2015-04-15 | | Identifier: | D-homocysteine |
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 | | J50 | | Name: | 8-(2-chloroacetyl)-4-((5-phenylfuran-2-yl)methyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one | | Formula: | C20 H21 Cl N2 O3 S | | SMILES: | ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4ccccc4 | | InChi: | InChI=1S/C20H21ClN2O3S/c21-12-18(24)22-10-8-20(9-11-22)23(19(25)14-27-20)13-16-6-7-17(26-16)15-4-2-1-3-5-15/h1-7H,8-14H2 | | Definition date: | 2021-04-09 | | Last modified: | 2024-09-27 | | Release date: | 2022-02-16 | | Identifier: | 8-(2-chloranylethanoyl)-4-[(5-phenylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one |
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 | | LKE | | Name: | 2-[(4~{Z})-2-(aminomethyl)-4-[(4-azidophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid | | Formula: | C13 H12 N6 O3 | | SMILES: | NCC1=NC(=Cc2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O | | InChi: | InChI=1S/C13H12N6O3/c14-6-11-16-10(13(22)19(11)7-12(20)21)5-8-1-3-9(4-2-8)17-18-15/h1-5H,6-7,14H2,(H,20,21)/b10-5- | | Definition date: | 2019-08-21 | | Last modified: | 2024-09-27 | | Release date: | 2021-02-17 | | Identifier: | 2-[(4~{Z})-2-(aminomethyl)-4-[(4-azidophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
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 | | SO0 | | Name: | (1S,3aR,6aS)-2-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide | | Formula: | C23 H29 Cl2 N3 O5 | | SMILES: | O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)COc1ccc(Cl)cc1Cl | | InChi: | InChI=1S/C23H29Cl2N3O5/c24-15-4-5-19(18(25)9-15)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-16(11-29)8-13-6-7-26-22(13)31/h4-5,9,13-14,16-17,21,29H,1-3,6-8,10-12H2,(H,26,31)(H,27,32)/t13-,14-,16-,17-,21-/m0/s1 | | Definition date: | 2023-08-28 | | Last modified: | 2024-09-27 | | Release date: | 2024-08-28 | | Identifier: | (1S,3aR,6aS)-2-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide |
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 | | W6Z | | Name: | 1,1,1-tris(fluoranyl)propane-2,2-diol | | Formula: | C3 H5 F3 O2 | | SMILES: | CC(O)(O)C(F)(F)F | | InChi: | InChI=1S/C3H5F3O2/c1-2(7,8)3(4,5)6/h7-8H,1H3 | | Definition date: | 2020-06-06 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 1,1,1-tris(fluoranyl)propane-2,2-diol |
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 | | J51 | | Name: | benzyl acetylcarbamate | | Formula: | C10 H11 N O3 | | SMILES: | N(C(OCc1ccccc1)=O)C(C)=O | | InChi: | InChI=1S/C10H11NO3/c1-8(12)11-10(13)14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,12,13) | | Definition date: | 2018-08-13 | | Last modified: | 2024-09-27 | | Release date: | 2019-12-18 | | Identifier: | benzyl acetylcarbamate |
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 | | IPP | | Name: | (P-IODOPHENYLACETYLAMINO)METHYLPHOSPHINIC ACID | | Formula: | C9 H11 I N O3 P | | SMILES: | Ic1ccc(cc1)CC(=O)NCP(=O)O | | InChi: | InChI=1S/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14) | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | (R)-({[(4-iodophenyl)acetyl]amino}methyl)phosphinic acid |
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 | | JJJ | | Name: | S-(pyridin-3-ylcarbonyl)-L-cysteine | | Formula: | C9 H10 N2 O3 S | | SMILES: | O=C(O)C(N)CSC(=O)c1cccnc1 | | InChi: | InChI=1S/C9H10N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1 | | Definition date: | 2010-08-06 | | Last modified: | 2024-09-27 | | Identifier: | S-(pyridin-3-ylcarbonyl)-L-cysteine |
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 | | YWF | | Name: | gamma-aminobutenoic acid | | Formula: | C4 H7 N O2 | | SMILES: | NCC=CC(O)=O | | InChi: | InChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1+ | | Synonyms: | (E)-4-azanylbut-2-enoic acid | | Definition date: | 2023-06-22 | | Last modified: | 2024-09-27 | | Release date: | 2024-06-05 | | Identifier: | (~{E})-4-azanylbut-2-enoic acid |
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 | | IB9 | | Name: | Beta-tyrosine | | Formula: | C9 H11 N O3 | | SMILES: | N[CH](CC(O)=O)c1ccc(O)cc1 | | InChi: | InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 | | Synonyms: | (3S)-3-azanyl-3-(4-hydroxyphenyl)propanoic acid | | Definition date: | 2022-03-08 | | Last modified: | 2024-09-27 | | Release date: | 2023-01-18 | | Identifier: | (3~{S})-3-azanyl-3-(4-hydroxyphenyl)propanoic acid |
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 | | Q33 | | Name: | 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide | | Formula: | C21 H16 Cl2 N2 O2 | | SMILES: | Clc1cc(cc(C(=O)Nc2ccccc2)c1Cl)C(=O)NCc3ccccc3 | | InChi: | InChI=1S/C21H16Cl2N2O2/c22-18-12-15(20(26)24-13-14-7-3-1-4-8-14)11-17(19(18)23)21(27)25-16-9-5-2-6-10-16/h1-12H,13H2,(H,24,26)(H,25,27) | | Definition date: | 2022-10-12 | | Last modified: | 2024-09-27 | | Release date: | 2022-12-28 | | Identifier: | 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide |
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 | | 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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 | | L70 | | Name: | (3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide | | Formula: | C19 H28 Cl2 N4 O2 S2 | | SMILES: | CN(C)CCSSCCNC(=O)[CH]1CCCN(C1)C(=O)c2cc(Cl)cc(Cl)c2N | | InChi: | InChI=1S/C19H28Cl2N4O2S2/c1-24(2)7-9-29-28-8-5-23-18(26)13-4-3-6-25(12-13)19(27)15-10-14(20)11-16(21)17(15)22/h10-11,13H,3-9,12,22H2,1-2H3,(H,23,26)/t13-/m0/s1 | | Definition date: | 2022-06-20 | | Last modified: | 2024-09-27 | | Release date: | 2023-04-26 | | Identifier: | (3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide |
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 | | JJK | | Name: | S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine | | Formula: | C9 H12 N2 O3 S | | SMILES: | O=C(O)C(N)CSC(O)c1cccnc1 | | InChi: | InChI=1S/C9H12N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7,9,14H,5,10H2,(H,12,13)/t7-,9-/m0/s1 | | Definition date: | 2010-08-06 | | Last modified: | 2024-09-27 | | Identifier: | S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine |
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 | | L71 | | Name: | (3S)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-dione | | Formula: | C13 H16 N2 O2 | | SMILES: | O=C2N(C(=O)CC2c1cccc(c1)CN)CC | | InChi: | InChI=1S/C13H16N2O2/c1-2-15-12(16)7-11(13(15)17)10-5-3-4-9(6-10)8-14/h3-6,11H,2,7-8,14H2,1H3/t11-/m0/s1 | | Definition date: | 2014-07-02 | | Last modified: | 2024-09-27 | | Release date: | 2015-03-04 | | Identifier: | (3S)-3-[3-(aminomethyl)phenyl]-1-ethylpyrrolidine-2,5-dione |
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 | | JJL | | Name: | S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine | | Formula: | C10 H14 N2 O4 S | | SMILES: | O=C(O)C(N)CSC(O)c1cncc(OC)c1 | | InChi: | InChI=1S/C10H14N2O4S/c1-16-7-2-6(3-12-4-7)10(15)17-5-8(11)9(13)14/h2-4,8,10,15H,5,11H2,1H3,(H,13,14)/t8-,10-/m0/s1 | | Definition date: | 2010-08-06 | | Last modified: | 2024-09-27 | | Identifier: | S-[(S)-hydroxy(5-methoxypyridin-3-yl)methyl]-L-cysteine |
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 | | J54 | | Name: | (2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID | | Formula: | C11 H14 N2 O4 | | SMILES: | O=C(O)C(O)CNC(=O)NCc1ccccc1 | | InChi: | InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1 | | Definition date: | 2007-06-13 | | Last modified: | 2024-09-27 | | Identifier: | (2R)-3-[(benzylcarbamoyl)amino]-2-hydroxypropanoic acid |
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 | | WOC | | Name: | 2,2-dimethylbutanedioic acid | | Formula: | C6 H10 O4 | | SMILES: | O=C(O)C(C)(C)CC(=O)O | | InChi: | InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10) | | Definition date: | 2014-07-25 | | Last modified: | 2024-09-27 | | Release date: | 2014-08-20 | | Identifier: | 2,2-dimethylbutanedioic acid |
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