 | | OER | | Name: | SR-MN4-O5 CLUSTER | | Formula: | Mn4 O5 Sr | | SMILES: | O1[Mn][O-]2|3[Mn]4|O5[Sr++]2|O6[Mn]1|3[O+]4[Mn]56 | | InChi: | InChI=1S/4Mn.5O.Sr/q | | Synonyms: | Mn4SrOt5-cluster | | Definition date: | 2013-02-12 | | Last modified: | 2020-06-17 |
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 | | ABV | | Name: | 1,3-benzothiazol-2-amine | | Formula: | C7 H6 N2 S | | SMILES: | n1c2ccccc2sc1N | | InChi: | InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9) | | Synonyms: | 2-Aminobenzothiazole | | Definition date: | 2010-04-12 | | Last modified: | 2020-06-17 | | Identifier: | 1,3-benzothiazol-2-amine |
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 | | ACZ | | Name: | CIS-AMICLENOMYCIN | | Formula: | C10 H16 N2 O2 | | SMILES: | O=C(O)C(N)CCC1C=CC(N)C=C1 | | InChi: | InChI=1S/C10H16N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,7-9H,3,6,11-12H2,(H,13,14)/t7-,8?,9-/m0/s1 | | Synonyms: | 2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID | | Definition date: | 2002-09-05 | | Last modified: | 2020-06-17 | | Identifier: | (2S)-2-amino-4-(trans-4-aminocyclohexa-2,5-dien-1-yl)butanoic acid |
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 | | AD7 | | Name: | octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside | | Formula: | C20 H39 N O8 | | SMILES: | O(CCCCCCCC)C2OC(C(O)C(N)C2OC1OC(C)C(O)C(O)C1)CO | | InChi: | InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 | | Synonyms: | 2-deoxy-Fuc-3-amino-Gal-H-antigen disaccharide | | Definition date: | 2008-01-04 | | Last modified: | 2020-06-17 | | Identifier: | octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside |
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 | | ADJ | | Name: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE-ADENYLATE INTERMEDIATE | | Formula: | C31 H44 N11 O21 P3 | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH](O)C4=CCCN(C4)[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[CH](O)[CH]5O)[CH](O)[CH]3O | | InChi: | InChI=1S/C31H44N11O21P3/c32-24-16-26(36-8-34-24)41(10-38-16)29-22(47)19(44)14(60-29)5-56-64(50,51)62-31(49)12-2-1-3-40(4-12)28-21(46)18(43)13(59-28)6-57-65(52,53)63-66(54,55)58-7-15-20(45)23(48)30(61-15)42-11-39-17-25(33)35-9-37-27(17)42/h2,8-11,13-15,18-23,28-31,43-49H,1,3-7H2,(H,50,51)(H,52,53)(H,54,55)(H2,32,34,36)(H2,33,35,37)/t13-,14-,15-,18-,19-,20-,21-,22-,23-,28-,29-,30-,31?/m1/s1 | | Synonyms: | NADP-A | | Definition date: | 2002-01-28 | | Last modified: | 2020-06-17 | | Identifier: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-[3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-methyl]-5,6-dihydro-2H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate |
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 | | ADQ | | Name: | ADENOSINE-5'-DIPHOSPHATE-GLUCOSE | | Formula: | C16 H25 N5 O15 P2 | | SMILES: | O=P(OC1OC(C(O)C(O)C1O)CO)(O)OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O | | InChi: | InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 | | Synonyms: | ADENOSINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER | | Definition date: | 2000-04-06 | | Last modified: | 2020-06-17 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
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 | | ADV | | Name: | ALPHA-BETA METHYLENE ADP-RIBOSE | | Formula: | C16 H25 N5 O13 P2 | | SMILES: | O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC4OC(O)C(O)C4O | | InChi: | InChI=1S/C16H25N5O13P2/c17-13-8-14(19-3-18-13)21(4-20-8)15-11(24)9(22)6(33-15)1-31-35(27,28)5-36(29,30)32-2-7-10(23)12(25)16(26)34-7/h3-4,6-7,9-12,15-16,22-26H,1-2,5H2,(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,15-,16+/m1/s1 | | Synonyms: | AMPCPR | | Definition date: | 2001-12-07 | | Last modified: | 2020-06-17 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name) |
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 | | AFS | | Name: | N-[(1R)-1-phosphonoethyl]-L-alaninamide | | Formula: | C5 H13 N2 O4 P | | SMILES: | O=C(NC(C)P(=O)(O)O)C(N)C | | InChi: | InChI=1S/C5H13N2O4P/c1-3(6)5(8)7-4(2)12(9,10)11/h3-4H,6H2,1-2H3,(H,7,8)(H2,9,10,11)/t3-,4+/m0/s1 | | Synonyms: | Alafosfalin | | Definition date: | 2013-01-17 | | Last modified: | 2020-06-17 | | Release date: | 2013-07-10 | | Identifier: | N-[(1R)-1-phosphonoethyl]-L-alaninamide |
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 | | AG3 | | Name: | 1-{4-[(3-aminopropyl)amino]butyl}guanidine | | Formula: | C8 H21 N5 | | SMILES: | [N@H]=C(N)NCCCCNCCCN | | InChi: | InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13) | | Synonyms: | N1-aminopropylagmatine | | Definition date: | 2007-06-26 | | Last modified: | 2020-06-17 | | Identifier: | 1-{4-[(3-aminopropyl)amino]butyl}guanidine |
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 | | AGA | | Name: | (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE | | Formula: | C19 H36 O10 P | | SMILES: | O=C(OC(COP([O-])(=O)OCC(O)CO)COC(=O)CCCC)CCCCCCC | | InChi: | InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1 | | Synonyms: | PHOSPHATIDYL GLYCEROL | | Definition date: | 2003-08-21 | | Last modified: | 2020-06-17 | | Identifier: | (2S)-2,3-dihydroxypropyl (2R)-2-(octanoyloxy)-3-(pentanoyloxy)propyl phosphate |
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 | | AGE | | Name: | (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide | | Formula: | C16 H16 N2 O3 | | SMILES: | O=C(c1cc(C=CC(=O)NO)n(c1)C)Cc2ccccc2 | | InChi: | InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+ | | Synonyms: | APHA Compound 8 | | Definition date: | 2008-11-03 | | Last modified: | 2020-06-17 | | Identifier: | (2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide |
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 | | AGG | | Name: | TIROFIBAN | | Formula: | C22 H36 N2 O5 S | | SMILES: | O=S(=O)(NC(C(=O)O)Cc2ccc(OCCCCC1CCNCC1)cc2)CCCC | | InChi: | InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 | | Synonyms: | N-(BUTYLSULFONYL)-O-[4-(4-PIPERIDINYL)BUTYL]-L-TYROSINE | | Definition date: | 2004-07-19 | | Last modified: | 2020-06-17 | | Identifier: | N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine |
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 | | AGI | | Name: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one | | Formula: | C15 H10 O5 | | SMILES: | O=C1c3c(OC(=C1)c2ccc(O)cc2)cc(O)cc3O | | InChi: | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H | | Synonyms: | Apigenin | | Definition date: | 2008-03-06 | | Last modified: | 2020-06-17 | | Identifier: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one |
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 | | AGK | | Name: | (3R,4S,5R)-3-(hydroxymethyl)-1,2-diazinane-4,5-diol | | Formula: | C5 H12 N2 O3 | | SMILES: | OC[CH]1NNC[CH](O)[CH]1O | | InChi: | InChI=1S/C5H12N2O3/c8-2-3-5(10)4(9)1-6-7-3/h3-10H,1-2H2/t3-,4-,5+/m1/s1 | | Synonyms: | AZA-GALACTO-FAGOMINE | | Definition date: | 2015-03-17 | | Last modified: | 2020-06-17 | | Release date: | 2015-03-25 | | Identifier: | (3R,4S,5R)-3-(hydroxymethyl)-1,2-diazinane-4,5-diol |
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 | | AGS | | Name: | PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | | Formula: | C10 H16 N5 O12 P3 S | | SMILES: | O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1 | | Synonyms: | ATP-GAMMA-S | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | 5'-O-[(S)-hydroxy{[(S)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]adenosine |
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 | | AHI | | Name: | 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}PROPAN-1-AMINIUM | | Formula: | C4 H13 N4 O | | SMILES: | N(/O)=C(/N)NCCC[NH3+] | | InChi: | InChI=1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1 | | Synonyms: | DESCARBOXY-NOR-N(OMEGA)-HYDROXY-L-ARGININE | | Definition date: | 2004-05-20 | | Last modified: | 2020-06-17 | | Identifier: | 3-(N''-hydroxycarbamimidamido)propan-1-aminium |
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 | | AHN | | Name: | N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE | | Formula: | C7 H11 N3 O | | SMILES: | O=C(NCCc1ncnc1)C | | InChi: | InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) | | Synonyms: | N-ACETYLHISTAMINE | | Definition date: | 2005-07-29 | | Last modified: | 2020-06-17 | | Identifier: | N-[2-(1H-imidazol-4-yl)ethyl]acetamide |
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 | | AI1 | | Name: | N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE | | Formula: | C20 H23 N O7 | | SMILES: | O=C(NCc1ccccc1)c3cc(OC2OC(C(O)C(O)C2O)CO)ccc3 | | InChi: | InChI=1S/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1 | | Synonyms: | N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE | | Definition date: | 2000-07-20 | | Last modified: | 2020-06-17 | | Identifier: | N-benzyl-3-(alpha-D-galactopyranosyloxy)benzamide |
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 | | AI3 | | Name: | 2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM | | Formula: | C19 H16 N O4 | | SMILES: | O1c2c(OC1)cc5c(c2)c3c(c4c(c[nH+]3)cc(OC)c(OC)c4)C5 | | InChi: | InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3/p+1 | | Synonyms: | AI-III-52 | | Definition date: | 2004-10-06 | | Last modified: | 2020-06-17 | | Identifier: | 2,3-dimethoxy-12H-[1,3]dioxolo[5,6]indeno[1,2-c]isoquinolin-6-ium |
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 | | AIC | | Name: | (2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC
ACID | | Formula: | C16 H19 N3 O4 S | | SMILES: | O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C | | InChi: | InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 | | Synonyms: | AMPICILLIN | | Definition date: | 2001-02-17 | | Last modified: | 2020-06-17 | | Identifier: | (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
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 | | AIH | | Name: | (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-
OL | | Formula: | C28 H31 N O4 S | | SMILES: | O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CC(C)C(C)C3)cc4)cc(O)cc5 | | InChi: | InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27-,28+/m0/s1 | | Synonyms: | COMPOUND 15 | | Definition date: | 2004-10-12 | | Last modified: | 2020-06-17 | | Identifier: | (2S,3R)-2-(4-{2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol |
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 | | AIJ | | Name: | (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-YLPROPYL]OXY}PHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL | | Formula: | C27 H29 N O4 S | | SMILES: | O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCC(N3CCCC3)C)cc4)cc(O)cc5 | | InChi: | InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27+/m0/s1 | | Synonyms: | COMPOUND 18 | | Definition date: | 2004-10-12 | | Last modified: | 2020-06-17 | | Identifier: | (2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2S)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol |
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 | | 3K8 | | Name: | (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline | | Formula: | C24 H27 N O3 | | SMILES: | O(c2ccc1c5c(c3c(c1c2)cc(OC)c(OC)c3)CC4N(CCCC4)C5)C | | InChi: | InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1 | | Synonyms: | Cryptopleurine | | Definition date: | 2014-09-01 | | Last modified: | 2020-06-17 | | Release date: | 2014-10-22 | | Identifier: | (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline |
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 | | 3KA | | Name: | 1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione | | Formula: | C9 H13 N2 O8 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O | | InChi: | InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m1/s1 | | Synonyms: | L-2'-DEOXYURIDINE-5'-MONOPHOSPHATE | | Definition date: | 2014-09-03 | | Last modified: | 2020-06-17 | | Release date: | 2015-05-06 | | Identifier: | 1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione |
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 | | 3KE | | Name: | 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid | | Formula: | C24 H21 N5 O4 | | SMILES: | O=C(O)c1ccc(cc1)CNC(=O)c4cccc(c2nn(nn2)Cc3ccc(OC)cc3)c4 | | InChi: | InChI=1S/C24H21N5O4/c1-33-21-11-7-17(8-12-21)15-29-27-22(26-28-29)19-3-2-4-20(13-19)23(30)25-14-16-5-9-18(10-6-16)24(31)32/h2-13H,14-15H2,1H3,(H,25,30)(H,31,32) | | Synonyms: | 4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)methyl)benzoic acid | | Definition date: | 2009-10-29 | | Last modified: | 2020-06-17 | | Identifier: | 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid |
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