| V46 | Name: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | Formula: | C21 H30 Cl N3 O8 S | SMILES: | CC(C)CC(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C21H30ClN3O8S/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1 | Definition date: | 2022-01-19 | Last modified: | 2024-09-27 | Release date: | 2022-05-04 | Identifier: | (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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| UPJ | Name: | 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide | Formula: | C15 H20 N2 O2 | SMILES: | N(c1ccccc1)(C)C(C2CCN(C(C)=O)CC2)=O | InChi: | InChI=1S/C15H20N2O2/c1-12(18)17-10-8-13(9-11-17)15(19)16(2)14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3 | Definition date: | 2020-05-26 | Last modified: | 2024-09-27 | Release date: | 2020-06-10 | Identifier: | 1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide |
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| UPK | Name: | 2-(hydroxymethyl)-5-(2-phenylimidazol-1-yl)phenol | Formula: | C16 H12 N2 O2 | SMILES: | Oc1cc(ccc1C=O)n2ccnc2c3ccccc3 | InChi: | InChI=1S/C16H12N2O2/c19-11-13-6-7-14(10-15(13)20)18-9-8-17-16(18)12-4-2-1-3-5-12/h1-11,20H | Definition date: | 2021-03-04 | Last modified: | 2024-09-27 | Release date: | 2021-06-16 | Identifier: | 2-oxidanyl-4-(2-phenylimidazol-1-yl)benzaldehyde |
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| TX2 | Name: | 5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine | Formula: | C12 H20 N3 O7 P S | SMILES: | O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS | InChi: | InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10+/m0/s1 | Definition date: | 2009-10-01 | Last modified: | 2024-09-27 | Identifier: | 5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine |
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| V48 | Name: | (5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate | Formula: | C16 H13 N O6 | SMILES: | COc1cccc(CC(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)c1 | InChi: | InChI=1S/C16H13NO6/c1-22-13-4-2-3-11(7-13)9-16(19)23-15-8-12(10-18)5-6-14(15)17(20)21/h2-8,10H,9H2,1H3 | Definition date: | 2021-04-12 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | (5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate |
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| T3R | Name: | N,5-dimethyl-L-norleucine | Formula: | C8 H17 N O2 | SMILES: | CNC(CCC(C)C)C(=O)O | InChi: | InChI=1S/C8H17NO2/c1-6(2)4-5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1 | Definition date: | 2022-07-15 | Last modified: | 2024-09-27 | Release date: | 2023-05-24 | Identifier: | N,5-dimethyl-L-norleucine |
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| V4B | Name: | [5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate | Formula: | C15 H9 F3 N2 O5 | SMILES: | Cc1nc(ccc1C(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)C(F)(F)F | InChi: | InChI=1S/C15H9F3N2O5/c1-8-10(3-5-13(19-8)15(16,17)18)14(22)25-12-6-9(7-21)2-4-11(12)20(23)24/h2-7H,1H3 | Definition date: | 2021-04-12 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | (5-methanoyl-2-nitro-phenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate |
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| ZUV | Name: | ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate | Formula: | C17 H31 F N O4 P | SMILES: | FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC | InChi: | InChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1 | Definition date: | 2023-04-04 | Last modified: | 2024-09-27 | Release date: | 2024-04-17 | Identifier: | ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate |
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| TX6 | Name: | (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile | Formula: | C17 H21 N3 O2 | SMILES: | N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O | InChi: | InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1 | Definition date: | 2015-08-20 | Last modified: | 2024-09-27 | Release date: | 2016-08-10 | Identifier: | (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile |
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| SAL | Name: | 2-HYDROXYBENZOIC ACID | Formula: | C7 H6 O3 | SMILES: | O=C(O)c1ccccc1O | InChi: | InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) | Synonyms: | SALICYLIC ACID | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 2-hydroxybenzoic acid |
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| TIG | Name: | N-(2-aminoethyl)-L-tryptophan | Formula: | C13 H17 N3 O2 | SMILES: | O=C(O)C(NCCN)Cc2c1ccccc1nc2 | InChi: | InChI=1S/C13H17N3O2/c14-5-6-15-12(13(17)18)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,15-16H,5-7,14H2,(H,17,18)/t12-/m0/s1 | Definition date: | 2010-10-14 | Last modified: | 2024-09-27 | Identifier: | N-(2-aminoethyl)-L-tryptophan |
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| WFP | Name: | 3,5-difluoro-L-phenylalanine | Formula: | C9 H9 F2 N O2 | SMILES: | N[CH](Cc1cc(F)cc(F)c1)C(O)=O | InChi: | InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1 | Definition date: | 2009-12-13 | Last modified: | 2024-09-27 | Identifier: | (2S)-2-azanyl-3-(3,5-difluorophenyl)propanoic acid |
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| T3V | Name: | 1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one | Formula: | C12 H15 F N2 O3 S | SMILES: | N2(CCN(S(c1ccccc1F)(=O)=O)CC2)C(=O)C | InChi: | InChI=1S/C12H15FN2O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3 | Definition date: | 2020-03-16 | Last modified: | 2024-09-27 | Release date: | 2020-03-25 | Identifier: | 1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one |
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| UPQ | Name: | 4-(4-methylimidazol-1-yl)benzaldehyde | Formula: | C11 H10 N2 O | SMILES: | Cc1cn(cn1)c2ccc(C=O)cc2 | InChi: | InChI=1S/C11H10N2O/c1-9-6-13(8-12-9)11-4-2-10(7-14)3-5-11/h2-8H,1H3 | Definition date: | 2021-03-04 | Last modified: | 2024-09-27 | Release date: | 2021-06-16 | Identifier: | 4-(4-methylimidazol-1-yl)benzaldehyde |
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| XTJ | Name: | (3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate | Formula: | C21 H28 F N3 O5 | SMILES: | C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2cccc(c2)F)=O)CCN3 | InChi: | InChI=1S/C21H28FN3O5/c22-16-3-1-2-14(8-16)12-30-21(29)25-18(9-13-4-5-13)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h1-3,8,13,15,17-18,26H,4-7,9-12H2,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1 | Definition date: | 2021-01-12 | Last modified: | 2024-09-27 | Release date: | 2021-07-07 | Identifier: | (3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
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| TIH | Name: | BETA(2-THIENYL)ALANINE | Formula: | C7 H9 N O2 S | SMILES: | O=C(O)C(N)Cc1sccc1 | InChi: | InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 3-thiophen-2-yl-L-alanine |
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| V4F | Name: | 8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid | Formula: | C12 H13 N2 O6 P | SMILES: | NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O | InChi: | InChI=1S/C12H13N2O6P/c13-5-7-2-1-3-8-10(20-6-21(17,18)19)4-9(12(15)16)14-11(7)8/h1-4H,5-6,13H2,(H,15,16)(H2,17,18,19) | Definition date: | 2023-02-21 | Last modified: | 2024-09-27 | Release date: | 2023-07-19 | Identifier: | 8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid |
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| VKC | Name: | (2-hydroxyethoxy)acetic acid | Formula: | C4 H8 O4 | SMILES: | [O-]C(=O)COCCO | InChi: | InChI=1S/C4H8O4/c5-1-2-8-3-4(6)7/h5H,1-3H2,(H,6,7)/p-1 | Definition date: | 2013-10-29 | Last modified: | 2024-09-27 | Release date: | 2014-01-22 | Identifier: | (2-hydroxyethoxy)acetate |
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| XD1 | Name: | (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | Formula: | C8 H14 N2 O3 S | SMILES: | O=C(O)C1NC(SC1(C)C)C(N)C=O | InChi: | InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1 | Synonyms: | 6-aminopenicillian, bound form | Definition date: | 2010-06-08 | Last modified: | 2024-09-27 | Identifier: | (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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| V4H | Name: | 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde | Formula: | C13 H15 N O3 | SMILES: | O[CH]1CCCN(C1)C(=O)c2ccc(C=O)cc2 | InChi: | InChI=1S/C13H15NO3/c15-9-10-3-5-11(6-4-10)13(17)14-7-1-2-12(16)8-14/h3-6,9,12,16H,1-2,7-8H2/t12-/m1/s1 | Definition date: | 2021-04-12 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde |
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| XD2 | Name: | (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | Formula: | C18 H20 N6 O5 S2 | SMILES: | O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C | InChi: | InChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1 | Synonyms: | Cefamandole, bound form | Definition date: | 2010-06-09 | Last modified: | 2024-09-27 | Identifier: | (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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| IWW | Name: | [(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid | Formula: | C14 H12 B2 Cl2 O4 | SMILES: | c1(cc(c(cc1)C=Cc2ccc(cc2Cl)B(O)O)Cl)B(O)O | InChi: | InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+ | Definition date: | 2016-12-07 | Last modified: | 2024-09-27 | Release date: | 2017-09-27 | Identifier: | [(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid |
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| XTM | Name: | N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Formula: | C21 H30 F N3 O5 | SMILES: | C2(=O)C(CC(NC(C(CC(C)C)NC(OCc1cccc(F)c1)=O)=O)CO)CCN2 | InChi: | InChI=1S/C21H30FN3O5/c1-13(2)8-18(25-21(29)30-12-14-4-3-5-16(22)9-14)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h3-5,9,13,15,17-18,26H,6-8,10-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1 | Definition date: | 2021-01-13 | Last modified: | 2024-09-27 | Release date: | 2022-12-07 | Identifier: | N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
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| ZV4 | Name: | (2S)-2-azanyl-3-(4-phosphonophenyl)propanoic acid | Formula: | C9 H12 N O5 P | SMILES: | N[CH](Cc1ccc(cc1)[P](O)(O)=O)C(O)=O | InChi: | InChI=1S/C9H12NO5P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 | Synonyms: | phosphophenylalanine | Definition date: | 2023-04-06 | Last modified: | 2024-09-27 | Release date: | 2023-04-19 | Identifier: | (2~{S})-2-azanyl-3-(4-phosphonophenyl)propanoic acid |
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| SAR | Name: | SARCOSINE | Formula: | C3 H7 N O2 | SMILES: | O=C(O)CNC | InChi: | InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | N-methylglycine |
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