 | | 638 | | Name: | [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] | | Formula: | C41 H38 N6 O5 S2 | | SMILES: | O=C(c1cccc(c1)CN5C(=O)N(Cc3cc(C(=O)Nc2nccs2)ccc3)C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6)Nc7nccs7 | | InChi: | InChI=1/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1/f/h44-45H | | Synonyms: | XV638 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]dimethanediyl}bis(N-1,3-thiazol-2-ylbenzamide) |
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 | | PNL | | Name: | PROPANAL | | Formula: | C3 H6 O | | SMILES: | O=CCC | | InChi: | InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | propanal |
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 | | 6AB | | Name: | 6-AMINOBENZOIC ACID | | Formula: | C7 H7 N O2 | | SMILES: | O=C(O)c1ccccc1N | | InChi: | InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H | | Definition date: | 1999-07-19 | | Last modified: | 2008-10-14 | | Identifier: | 2-aminobenzoic acid |
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 | | PTP | | Name: | THYMIDINE-3',5'-DIPHOSPHATE | | Formula: | C10 H16 N2 O11 P2 | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O | | InChi: | InChI=1/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1/f/h11,15-16,18-19H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | thymidine 3',5'-bis(dihydrogen phosphate) |
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 | | BZO | | Name: | CARBOBENZOXY GROUP | | Formula: | C8 H8 O2 | | SMILES: | O=COCc1ccccc1 | | InChi: | InChI=1/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | benzyl formate |
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 | | QX | | Name: | QUINOXALINE-2-CARBOXYLIC ACID | | Formula: | C9 H6 N2 O2 | | SMILES: | O=C(O)c1nc2ccccc2nc1 | | InChi: | InChI=1/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)/f/h12H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | quinoxaline-2-carboxylic acid |
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 | | CBZ | | Name: | CARBOBENZOXY GROUP | | Formula: | C8 H8 O2 | | SMILES: | O=COCc1ccccc1 | | InChi: | InChI=1/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | benzyl formate |
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 | | R51 | | Name: | 5-O-phosphono-D-ribose | | Formula: | C5 H11 O8 P | | SMILES: | O=P(O)(O)OCC(O)C(O)C(O)C=O | | InChi: | InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11H | | Definition date: | 2008-06-11 | | Last modified: | 2008-10-14 | | Identifier: | 5-O-phosphono-D-ribose |
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 | | RDP | | Name: | ALPHA-D-RIBOSE-1-PHOSPHATE | | Formula: | C5 H11 O8 P | | SMILES: | O=P(OC1OC(C(O)C1O)CO)(O)O | | InChi: | InChI=1/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1/f/h9-10H | | Definition date: | 2003-12-19 | | Last modified: | 2008-10-14 | | Identifier: | 1-O-phosphono-alpha-D-ribofuranose |
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 | | CMN | | Name: | (1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE-1,2,3-TRIOL | | Formula: | C7 H13 N O4 | | SMILES: | OC1C(=CC(N)C(O)C1O)CO | | InChi: | InChI=1/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1 | | Definition date: | 2000-06-30 | | Last modified: | 2008-10-14 | | Identifier: | (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol |
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 | | CN | | Name: | CYANIDE | | Formula: | C H N | | SMILES: | N#C | | InChi: | InChI=1/CHN/c1-2/h1H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | hydrocyanic acid |
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 | | 345 | | Name: | 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL-TETRAHYDRO-PYRAN;COMPOUND WITH N-HYDROXY-ACETAMIDE | | Formula: | C19 H20 Cl N O6 S | | SMILES: | O=S(=O)(c2ccc(Oc1ccc(Cl)cc1)cc2)C3(CC(=O)NO)CCOCC3 | | InChi: | InChI=1/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)/f/h21H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 2-(4-{[4-(4-chlorophenoxy)phenyl]sulfonyl}tetrahydro-2H-pyran-4-yl)-N-hydroxyacetamide |
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 | | BOT | | Name: | BENZOTHIAZOLE | | Formula: | C7 H5 N S | | SMILES: | n1c2ccccc2sc1 | | InChi: | InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 1,3-benzothiazole |
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 | | BOX | | Name: | BENZOIC ACID | | Formula: | C7 H6 O2 | | SMILES: | O=C(O)c1ccccc1 | | InChi: | InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | benzoic acid |
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 | | BP | | Name: | (-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE | | Formula: | C20 H16 O3 | | SMILES: | OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O | | InChi: | InChI=1/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-7,8,9-triol |
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 | | BPC | | Name: | (7R,8R,9R)-7,8,9,10-TETRAHYDROBENZO[DEF]CHRYSENE-7,8,9-TRIOL | | Formula: | C20 H16 O3 | | SMILES: | OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O | | InChi: | InChI=1/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1 | | Definition date: | 2001-10-04 | | Last modified: | 2008-10-14 | | Identifier: | (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-7,8,9-triol |
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 | | BRI | | Name: | (O4)-METHYL-2-DEOXYFUCOSE | | Formula: | C7 H14 O4 | | SMILES: | O(C1C(OC(O)CC1O)C)C | | InChi: | InChI=1/C7H14O4/c1-4-7(10-2)5(8)3-6(9)11-4/h4-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranose |
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 | | CPG | | Name: | GUANOSINE-5'-PHOSPHATE | | Formula: | C10 H14 N5 O8 P | | SMILES: | O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O | | InChi: | InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h14,19-20H,11H2 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 5'-guanylic acid |
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 | | CYL | | Name: | VALIENAMINE | | Formula: | C7 H13 N O4 | | SMILES: | OC1C(=CC(N)C(O)C1O)CO | | InChi: | InChI=1/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol |
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 | | CYP | | Name: | 9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO PHENANTHRENE | | Formula: | C24 H27 N3 O7 S | | SMILES: | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c1ccccc1c2c(cccc2)C3O | | InChi: | InChI=1/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21+,22+/m0/s1/f/h26-27,29,33H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | L-gamma-glutamyl-S-[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]-L-cysteinylglycine |
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 | | SPG | | Name: | 2-DEAMINO-6-DEOXY-6THIOPHOSPHITE-5'-PHOSPHATE GUANOSINE | | Formula: | C10 H15 N4 O10 P2 S | | SMILES: | O=P(O)(O)Sc1c2ncn(c2nc[nH+]1)C3OC(C(O)C3O)COP(=O)(O)O | | InChi: | InChI=1/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1/fC10H15N4O10P2S/h12,17-18,20-21H/q+1 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 9-(5-O-phosphono-beta-D-ribofuranosyl)-6-(phosphonosulfanyl)-9H-purin-1-ium |
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 | | STO | | Name: | STAUROSPORINE | | Formula: | C28 H26 N4 O3 | | SMILES: | O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C | | InChi: | InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1/f/h30H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | (5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one |
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 | | AC4 | | Name: | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE | | Formula: | C9 H15 N4 O8 P | | SMILES: | O=C(c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O)N | | InChi: | InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2 | | Synonyms: | AICAR | | Definition date: | 2002-08-14 | | Last modified: | 2008-10-14 | | Identifier: | 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide |
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 | | ADG | | Name: | O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSE | | Formula: | C6 H14 N O5 | | SMILES: | OC1C([NH3+])C(O)C(OC1O)CO | | InChi: | InChI=1/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6+/m1/s1/fC6H14NO5/h7H/q+1 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 3-ammonio-3-deoxy-alpha-D-glucopyranose |
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 | | AFL | | Name: | ALPHA-L-FUCOSE | | Formula: | C6 H12 O5 | | SMILES: | OC1C(O)C(OC(O)C1O)C | | InChi: | InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 | | Definition date: | 2002-09-19 | | Last modified: | 2008-10-14 | | Identifier: | 6-deoxy-beta-L-galactopyranose |
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