 | | R00 | | Name: | N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine | | Formula: | C19 H24 N2 O3 | | SMILES: | O=C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2 | | InChi: | InChI=1S/C19H24N2O3/c20-16(11-14-7-3-1-4-8-14)18(22)13-21-17(19(23)24)12-15-9-5-2-6-10-15/h1-10,16-18,21-22H,11-13,20H2,(H,23,24)/t16-,17-,18-/m0/s1 | | Definition date: | 2010-11-17 | | Last modified: | 2012-01-13 | | Identifier: | N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine |
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 | | R35 | | Name: | (2R)-2-tert-butylbutanedioic acid | | Formula: | C8 H14 O4 | | SMILES: | O=C(O)C(CC(=O)O)C(C)(C)C | | InChi: | InChI=1S/C8H14O4/c1-8(2,3)5(7(11)12)4-6(9)10/h5H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-/m0/s1 | | Definition date: | 2010-11-03 | | Last modified: | 2012-01-13 | | Identifier: | (2R)-2-tert-butylbutanedioic acid |
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 | | REI | | Name: | Tricarbonyl (aqua) (imidazole) rhenium(I) | | Formula: | C6 H6 N2 O4 Re | | SMILES: | O|[Re+](|[C-]#[O+])(|[C-]#[O+])(|[C-]#[O+])|n1c[nH]cc1 | | InChi: | InChI=1S/C3H4N2.3CO.H2O.Re/c1-2-5-3-4-1 | | Definition date: | 2011-02-03 | | Last modified: | 2012-01-13 | | Identifier: | 1H-imidazol-3-yl-$l^{3}-oxidanyl-tris($l^{3}-oxidanylidynemethyl)rhenium(1+) |
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 | | RH0 | | Name: | 3-amino-5-S-benzyl-2,3-dideoxy-5-thio-D-erythro-pentonic acid | | Formula: | C12 H17 N O3 S | | SMILES: | O=C(O)CC(N)C(O)CSCc1ccccc1 | | InChi: | InChI=1S/C12H17NO3S/c13-10(6-12(15)16)11(14)8-17-7-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8,13H2,(H,15,16)/t10-,11+/m0/s1 | | Definition date: | 2010-10-09 | | Last modified: | 2012-01-13 | | Identifier: | 3-amino-5-S-benzyl-2,3-dideoxy-5-thio-D-erythro-pentonic acid |
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 | | RT1 | | Name: | (2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid | | Formula: | C12 H18 N O4 P | | SMILES: | O=C(O)C(C)CP(=O)(O)C(N)Cc1ccccc1 | | InChi: | InChI=1S/C12H18NO4P/c1-9(12(14)15)8-18(16,17)11(13)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H,16,17)/t9-,11-/m1/s1 | | Definition date: | 2010-03-14 | | Last modified: | 2012-01-13 | | Identifier: | (2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid |
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 | | D0M | | Name: | pentan-3-amine | | Formula: | C5 H13 N | | SMILES: | NC(CC)CC | | InChi: | InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3 | | Definition date: | 2010-11-03 | | Last modified: | 2012-01-13 | | Identifier: | pentan-3-amine |
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 | | SZ0 | | Name: | (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxylic acid | | Formula: | C21 H27 N3 O5 S | | SMILES: | O=C(O)C2N(CC(O)C(N)Cc1ccccc1)CCC(C2)S(=O)(=O)c3ccncc3 | | InChi: | InChI=1S/C21H27N3O5S/c22-18(12-15-4-2-1-3-5-15)20(25)14-24-11-8-17(13-19(24)21(26)27)30(28,29)16-6-9-23-10-7-16/h1-7,9-10,17-20,25H,8,11-14,22H2,(H,26,27)/t17-,18+,19+,20-/m1/s1 | | Definition date: | 2010-11-03 | | Last modified: | 2012-01-13 | | Identifier: | (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxylic acid |
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 | | T00 | | Name: | N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine | | Formula: | C19 H24 N2 O3 | | SMILES: | O=C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2 | | InChi: | InChI=1S/C19H24N2O3/c20-16(11-14-7-3-1-4-8-14)18(22)13-21-17(19(23)24)12-15-9-5-2-6-10-15/h1-10,16-18,21-22H,11-13,20H2,(H,23,24)/t16-,17-,18+/m0/s1 | | Definition date: | 2010-11-17 | | Last modified: | 2012-01-13 | | Identifier: | N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine |
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 | | 9AL | | Name: | (2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butanamide | | Formula: | C13 H20 N2 O2 | | SMILES: | O=C(NC(c1ccccc1)CC)C(O)C(N)C | | InChi: | InChI=1S/C13H20N2O2/c1-3-11(10-7-5-4-6-8-10)15-13(17)12(16)9(2)14/h4-9,11-12,16H,3,14H2,1-2H3,(H,15,17)/t9-,11+,12-/m0/s1 | | Definition date: | 2010-09-24 | | Last modified: | 2012-01-13 | | Identifier: | (2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butanamide |
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 | | 00H | | Name: | 3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]propanoic acid | | Formula: | C11 H16 N O4 P | | SMILES: | O=C(O)CCP(=O)(O)C(N)Cc1ccccc1 | | InChi: | InChI=1S/C11H16NO4P/c12-10(8-9-4-2-1-3-5-9)17(15,16)7-6-11(13)14/h1-5,10H,6-8,12H2,(H,13,14)(H,15,16)/t10-/m1/s1 | | Definition date: | 2010-08-21 | | Last modified: | 2012-01-13 | | Identifier: | 3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]propanoic acid |
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 | | 00M | | Name: | (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid | | Formula: | C10 H13 N O3 | | SMILES: | O=C(O)C(O)C(N)Cc1ccccc1 | | InChi: | InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m0/s1 | | Definition date: | 2010-07-16 | | Last modified: | 2012-01-13 | | Identifier: | (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid |
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 | | 00O | | Name: | beta-phenyl-D-phenylalanine | | Formula: | C15 H15 N O2 | | SMILES: | O=C(O)C(N)C(c1ccccc1)c2ccccc2 | | InChi: | InChI=1S/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)/t14-/m1/s1 | | Definition date: | 2010-11-12 | | Last modified: | 2012-01-13 | | Identifier: | beta-phenyl-D-phenylalanine |
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 | | 00T | | Name: | (4-chlorobenzene-1,2-diyl)dimethanamine | | Formula: | C8 H11 Cl N2 | | SMILES: | Clc1cc(c(cc1)CN)CN | | InChi: | InChI=1S/C8H11ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H,4-5,10-11H2 | | Definition date: | 2010-11-12 | | Last modified: | 2012-01-13 | | Identifier: | (4-chlorobenzene-1,2-diyl)dimethanamine |
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 | | 00U | | Name: | (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid | | Formula: | C15 H19 N3 O3 | | SMILES: | O=C(O)C2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3 | | InChi: | InChI=1S/C15H19N3O3/c16-15(10-11-4-2-1-3-5-11)7-9-17-8-6-12(13(19)20)18(17)14(15)21/h1-5,12H,6-10,16H2,(H,19,20)/t12-,15+/m0/s1 | | Definition date: | 2010-11-12 | | Last modified: | 2012-01-13 | | Identifier: | (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxylic acid |
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 | | 00X | | Name: | (1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol | | Formula: | C9 H11 N O | | SMILES: | OC2Cc1ccccc1C2N | | InChi: | InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m1/s1 | | Definition date: | 2010-07-16 | | Last modified: | 2012-01-13 | | Identifier: | (1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol |
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 | | 013 | | Name: | 1,3-thiazol-5-ylmethyl hydrogen carbonate | | Formula: | C5 H5 N O3 S | | SMILES: | O=C(O)OCc1scnc1 | | InChi: | InChI=1S/C5H5NO3S/c7-5(8)9-2-4-1-6-3-10-4/h1,3H,2H2,(H,7,8) | | Definition date: | 2010-12-10 | | Last modified: | 2012-01-13 | | Identifier: | 1,3-thiazol-5-ylmethyl hydrogen carbonate |
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 | | 015 | | Name: | (2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol | | Formula: | C18 H24 N2 O | | SMILES: | OC(C(N)Cc1ccccc1)CC(N)Cc2ccccc2 | | InChi: | InChI=1S/C18H24N2O/c19-16(11-14-7-3-1-4-8-14)13-18(21)17(20)12-15-9-5-2-6-10-15/h1-10,16-18,21H,11-13,19-20H2/t16-,17-,18-/m0/s1 | | Definition date: | 2010-12-10 | | Last modified: | 2012-01-13 | | Identifier: | (2S,3S,5S)-2,5-diamino-1,6-diphenylhexan-3-ol |
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 | | 01C | | Name: | (4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one | | Formula: | C13 H11 F5 N2 O | | SMILES: | FC(F)(F)C(F)(F)C(=O)C(N)Cc2c1ccccc1nc2 | | InChi: | InChI=1S/C13H11F5N2O/c14-12(15,13(16,17)18)11(21)9(19)5-7-6-20-10-4-2-1-3-8(7)10/h1-4,6,9,20H,5,19H2/t9-/m0/s1 | | Definition date: | 2011-02-22 | | Last modified: | 2012-01-13 | | Identifier: | (4S)-4-amino-1,1,1,2,2-pentafluoro-5-(1H-indol-3-yl)pentan-3-one |
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 | | 01J | | Name: | N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine | | Formula: | C20 H24 N2 O4 | | SMILES: | O=C(O)C(NC(O)N1CCOCC1)C(c2ccccc2)c3ccccc3 | | InChi: | InChI=1S/C20H24N2O4/c23-19(24)18(21-20(25)22-11-13-26-14-12-22)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20-21,25H,11-14H2,(H,23,24)/t18-,20+/m1/s1 | | Definition date: | 2011-02-22 | | Last modified: | 2012-01-13 | | Identifier: | N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine |
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 | | 01R | | Name: | N-(pyridin-4-yl)ethane-1,2-diamine | | Formula: | C7 H11 N3 | | SMILES: | n1ccc(NCCN)cc1 | | InChi: | InChI=1S/C7H11N3/c8-3-6-10-7-1-4-9-5-2-7/h1-2,4-5H,3,6,8H2,(H,9,10) | | Definition date: | 2011-02-24 | | Last modified: | 2012-01-13 | | Identifier: | N-(pyridin-4-yl)ethane-1,2-diamine |
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 | | 01U | | Name: | 1,3-benzothiazole-2,6-diamine | | Formula: | C7 H7 N3 S | | SMILES: | n1c2ccc(cc2sc1N)N | | InChi: | InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10) | | Definition date: | 2011-02-24 | | Last modified: | 2012-01-13 | | Identifier: | 1,3-benzothiazole-2,6-diamine |
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 | | 01V | | Name: | 1-(2,5-dichlorophenyl)methanamine | | Formula: | C7 H7 Cl2 N | | SMILES: | Clc1ccc(Cl)cc1CN | | InChi: | InChI=1S/C7H7Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2 | | Definition date: | 2011-02-24 | | Last modified: | 2012-01-13 | | Identifier: | 1-(2,5-dichlorophenyl)methanamine |
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 | | 01X | | Name: | [2-(aminomethyl)-4-chlorophenoxy]acetic acid | | Formula: | C9 H10 Cl N O3 | | SMILES: | Clc1cc(c(OCC(=O)O)cc1)CN | | InChi: | InChI=1S/C9H10ClNO3/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3H,4-5,11H2,(H,12,13) | | Definition date: | 2011-02-24 | | Last modified: | 2012-01-13 | | Identifier: | [2-(aminomethyl)-4-chlorophenoxy]acetic acid |
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 | | 025 | | Name: | 3-(trifluoromethyl)benzenesulfonic acid | | Formula: | C7 H5 F3 O3 S | | SMILES: | FC(F)(F)c1cc(ccc1)S(=O)(=O)O | | InChi: | InChI=1S/C7H5F3O3S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-4H,(H,11,12,13) | | Definition date: | 2011-02-25 | | Last modified: | 2012-01-13 | | Identifier: | 3-(trifluoromethyl)benzenesulfonic acid |
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 | | 02B | | Name: | 4-methoxy-2,3,6-trimethylbenzenesulfonic acid | | Formula: | C10 H14 O4 S | | SMILES: | O=S(=O)(O)c1c(c(c(OC)cc1C)C)C | | InChi: | InChI=1S/C10H14O4S/c1-6-5-9(14-4)7(2)8(3)10(6)15(11,12)13/h5H,1-4H3,(H,11,12,13) | | Definition date: | 2011-02-25 | | Last modified: | 2012-01-13 | | Identifier: | 4-methoxy-2,3,6-trimethylbenzenesulfonic acid |
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