 | | ALA | | Name: | ALANINE | | Formula: | C3 H7 N O2 | | SMILES: | O=C(O)C(N)C | | InChi: | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | L-alanine |
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 | | ZIN | | Name: | 7-(pyridin-2-ylmethyl)quinolin-8-ol | | Formula: | C15 H12 N2 O | | SMILES: | Oc1c(ccc2cccnc12)Cc3ncccc3 | | InChi: | InChI=1S/C15H12N2O/c18-15-12(10-13-5-1-2-8-16-13)7-6-11-4-3-9-17-14(11)15/h1-9,18H,10H2 | | Definition date: | 2009-09-15 | | Last modified: | 2024-09-27 | | Identifier: | 7-(pyridin-2-ylmethyl)quinolin-8-ol |
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 | | N80 | | Name: | 1-ethenyl-L-proline | | Formula: | C7 H11 N O2 | | SMILES: | O=C(O)C1N(C=C)CCC1 | | InChi: | InChI=1S/C7H11NO2/c1-2-8-5-3-4-6(8)7(9)10/h2,6H,1,3-5H2,(H,9,10)/t6-/m0/s1 | | Definition date: | 2014-11-25 | | Last modified: | 2024-09-27 | | Release date: | 2015-03-11 | | Identifier: | 1-ethenyl-L-proline |
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 | | ZNH | | Name: | PROTOPORPHYRIN IX CONTAINING ZN | | Formula: | C34 H32 N4 O4 Zn | | SMILES: | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Zn][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=C)C(=C(CCC(O)=O)C5=C2)C | | InChi: | InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | | Definition date: | 2001-03-01 | | Last modified: | 2024-09-27 |
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 | | PR4 | | Name: | 1-[(2R)-2-carboxy-2-hydroxyethyl]-L-proline | | Formula: | C8 H13 N O5 | | SMILES: | O=C(O)C(O)CN1C(C(=O)O)CCC1 | | InChi: | InChI=1S/C8H13NO5/c10-6(8(13)14)4-9-3-1-2-5(9)7(11)12/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5-,6+/m0/s1 | | Definition date: | 2010-04-02 | | Last modified: | 2024-09-27 | | Identifier: | 1-[(2R)-2-carboxy-2-hydroxyethyl]-L-proline |
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 | | PR7 | | Name: | 1-[(2S)-2-carboxy-2-hydroxyethyl]-L-proline | | Formula: | C8 H13 N O5 | | SMILES: | O=C(O)C(O)CN1C(C(=O)O)CCC1 | | InChi: | InChI=1S/C8H13NO5/c10-6(8(13)14)4-9-3-1-2-5(9)7(11)12/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 | | Definition date: | 2010-06-07 | | Last modified: | 2024-09-27 | | Identifier: | 1-[(2S)-2-carboxy-2-hydroxyethyl]-L-proline |
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 | | OJ8 | | Name: | (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-2-yl-1,3-oxazol-2-yl)methanol | | Formula: | C25 H22 N2 O3 | | SMILES: | n5c(c1oc(nc1)C(O)C4Cc3ccc(Oc2ccccc2)cc3CC4)cccc5 | | InChi: | InChI=1S/C25H22N2O3/c28-24(25-27-16-23(30-25)22-8-4-5-13-26-22)19-10-9-18-15-21(12-11-17(18)14-19)29-20-6-2-1-3-7-20/h1-8,11-13,15-16,19,24,28H,9-10,14H2/t19-,24-/m0/s1 | | Definition date: | 2010-08-31 | | Last modified: | 2024-09-27 | | Identifier: | (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl][5-(pyridin-2-yl)-1,3-oxazol-2-yl]methanol |
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 | | XP1 | | Name: | 4-(DIMETHYLAMINO)BENZOIC ACID | | Formula: | C9 H11 N O2 | | SMILES: | O=C(O)c1ccc(N(C)C)cc1 | | InChi: | InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12) | | Definition date: | 2007-07-19 | | Last modified: | 2024-09-27 | | Identifier: | 4-(dimethylamino)benzoic acid |
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 | | BZ2 | | Name: | 1-benzofuran-2-carboxylic acid | | Formula: | C9 H6 O3 | | SMILES: | O=C(O)c2oc1ccccc1c2 | | InChi: | InChI=1S/C9H6O3/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11) | | Definition date: | 2009-08-11 | | Last modified: | 2024-09-27 | | Identifier: | 1-benzofuran-2-carboxylic acid |
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 | | NBQ | | Name: | 2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)TYROSINE | | Formula: | C23 H22 N2 O6 | | SMILES: | O=C(O)C(N)Cc3c(O)cc(O)c(NC(=CC=O)COc2cc1ccccc1cc2)c3 | | InChi: | InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1 | | Definition date: | 2004-03-08 | | Last modified: | 2024-09-27 | | Identifier: | 2-hydroxy-5-({(1E)-1-[(naphthalen-2-yloxy)methyl]-3-oxoprop-1-en-1-yl}amino)-L-tyrosine |
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 | | P07 | | Name: | 1,8-DIETHYL-1,8-DIHYDRODIBENZO[3,4:7,8][1,2,3]TRIAZOLO[4',5':5,6]CYCLOOCTA[1,2-D][1,2,3]TRIAZOLE | | Formula: | C20 H18 N6 | | SMILES: | n1nn(c4c1c5c(c2c(nnn2CC)c3ccccc34)cccc5)CC | | InChi: | InChI=1S/C20H18N6/c1-3-25-19-15-11-7-5-9-13(15)18-20(26(4-2)24-22-18)16-12-8-6-10-14(16)17(19)21-23-25/h5-12H,3-4H2,1-2H3/b17-14+,18-13+,19-15+,20-16+ | | Definition date: | 2015-01-22 | | Last modified: | 2024-09-27 | | Release date: | 2016-01-27 | | Identifier: | 1,8-diethyl-1,8-dihydrodibenzo[3,4:7,8][1,2,3]triazolo[4',5':5,6]cycloocta[1,2-d][1,2,3]triazole (non-preferred name) |
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 | | S99 | | Name: | 7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol | | Formula: | C21 H24 N2 O3 | | SMILES: | n3c(c1nc(oc1)C(O)(O)CCCCCCc2ccccc2)cccc3 | | InChi: | InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-19(16-26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2 | | Definition date: | 2009-05-19 | | Last modified: | 2024-09-27 | | Identifier: | 7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol |
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 | | PUB | | Name: | PHYCOUROBILIN | | Formula: | C33 H42 N4 O6 | | SMILES: | CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid |
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 | | LRN | | Name: | 1-[(3R)-3-{(cyclohexylmethyl)[(1r,4R)-4-hydroxycyclohexyl]amino}piperidin-1-yl]ethan-1-one | | Formula: | C20 H36 N2 O2 | | SMILES: | O=C(C)N1CCCC(C1)N(CC1CCCCC1)C1CCC(O)CC1 | | InChi: | InChI=1S/C20H36N2O2/c1-16(23)21-13-5-8-19(15-21)22(14-17-6-3-2-4-7-17)18-9-11-20(24)12-10-18/h17-20,24H,2-15H2,1H3/t18-,19-,20-/m1/s1 | | Definition date: | 2023-08-15 | | Last modified: | 2024-09-27 | | Release date: | 2023-11-08 | | Identifier: | 1-[(3R)-3-{(cyclohexylmethyl)[(1r,4R)-4-hydroxycyclohexyl]amino}piperidin-1-yl]ethan-1-one |
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 | | AUX | | Name: | 4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE | | Formula: | C21 H29 N2 O3 | | SMILES: | CN[CH]([CH](O)[CH](C)CC=CCCC[n+]1cccc2ccccc12)C(O)=O | | InChi: | InChI=1S/C21H28N2O3/c1-16(20(24)19(22-2)21(25)26)10-5-3-4-8-14-23-15-9-12-17-11-6-7-13-18(17)23/h3,5-7,9,11-13,15-16,19-20,22,24H,4,8,10,14H2,1-2H3/p+1/b5-3+/t16-,19+,20-/m1/s1 | | Definition date: | 2015-05-14 | | Last modified: | 2024-09-27 | | Release date: | 2015-12-29 | | Identifier: | (E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-10-quinolin-1-ium-1-yl-dec-6-enoic acid |
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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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 | | 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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 | | LSR | | Name: | 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene | | Formula: | C15 H24 | | SMILES: | C(/C1=C(CCCC1(C)C)C)=CC(=CC)C | | InChi: | InChI=1S/C15H24/c1-6-12(2)9-10-14-13(3)8-7-11-15(14,4)5/h6,9-10H,7-8,11H2,1-5H3/b10-9+,12-6+ | | Definition date: | 2008-04-17 | | Last modified: | 2024-09-27 | | Identifier: | 1,3,3-trimethyl-2-[(1E,3E)-3-methylpenta-1,3-dien-1-yl]cyclohexene |
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 | | V53 | | Name: | 8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid | | Formula: | C11 H11 N2 O6 P | | SMILES: | Nc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O | | InChi: | InChI=1S/C11H11N2O6P/c12-7-3-1-2-6-9(19-5-20(16,17)18)4-8(11(14)15)13-10(6)7/h1-4H,5,12H2,(H,14,15)(H2,16,17,18) | | Definition date: | 2023-02-21 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-19 | | Identifier: | 8-azanyl-4-(phosphonomethoxy)quinoline-2-carboxylic acid |
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 | | XV1 | | Name: | 7-(2-fluorobenzyl)quinolin-8-ol | | Formula: | C16 H12 F N O | | SMILES: | Fc1ccccc1Cc2c(O)c3ncccc3cc2 | | InChi: | InChI=1S/C16H12FNO/c17-14-6-2-1-4-12(14)10-13-8-7-11-5-3-9-18-15(11)16(13)19/h1-9,19H,10H2 | | Definition date: | 2009-09-11 | | Last modified: | 2024-09-27 | | Identifier: | 7-(2-fluorobenzyl)quinolin-8-ol |
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 | | NIN | | Name: | DINITROPHENYLENE | | Formula: | C6 H4 N2 O4 | | SMILES: | O=[N+]([O-])c1cccc([N+]([O-])=O)c1 | | InChi: | InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H | | Definition date: | 2001-01-26 | | Last modified: | 2024-09-27 | | Identifier: | 1,3-dinitrobenzene |
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 | | JUG | | Name: | 5-hydroxynaphthalene-1,4-dione | | Formula: | C10 H6 O3 | | SMILES: | O=C2c1c(c(O)ccc1)C(=O)C=C2 | | InChi: | InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H | | Synonyms: | Juglone | | Definition date: | 2007-11-01 | | Last modified: | 2024-09-27 | | Identifier: | 5-hydroxynaphthalene-1,4-dione |
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 | | MBQ | | Name: | 2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)-L-TYROSINE | | Formula: | C20 H22 N2 O6 | | SMILES: | O=C(O)C(N)Cc2c(O)cc(O)c(NC(=CC=O)COc1ccc(cc1)C)c2 | | InChi: | InChI=1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6+/t16-/m0/s1 | | Definition date: | 2004-03-04 | | Last modified: | 2024-09-27 | | Identifier: | 2-hydroxy-5-({(1E)-1-[(4-methylphenoxy)methyl]-3-oxoprop-1-en-1-yl}amino)-L-tyrosine |
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 | | AZP | | Name: | (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE | | Formula: | C32 H43 N5 O9 | | SMILES: | O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N | | InChi: | InChI=1S/C32H43N5O9/c1-4-45-31(43)26(38)19-28(40)37(16-15-27(33)39)36-30(42)25(18-22-11-7-5-8-12-22)34-29(41)24(17-21(2)3)35-32(44)46-20-23-13-9-6-10-14-23/h5-14,21,24-26,38H,4,15-20H2,1-3H3,(H2,33,39)(H,34,41)(H,35,44)(H,36,42)/t24-,25-,26-/m0/s1 | | Definition date: | 2005-07-25 | | Last modified: | 2024-09-27 | | Identifier: | ethyl (5S,8S,14S)-11-(3-amino-3-oxopropyl)-8-benzyl-14-hydroxy-5-(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate (non-preferred name) |
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 | | SGE | | Name: | 13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine | | Formula: | C20 H15 N O4 | | SMILES: | CN1Cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 | | InChi: | InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 | | Definition date: | 2010-02-21 | | Last modified: | 2024-09-27 |
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