PC-Compound ::= { id { id cid 9064 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20 }, aid2 { 8, 11, 7, 28, 13, 32, 18, 33, 19, 34, 21, 35, 8, 9, 22, 12, 23, 10, 24, 25, 11, 13, 14, 15, 16, 17, 18, 26, 19, 27, 20, 29, 18, 30, 21, 21, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single } }, stereo { tetrahedral { center 7, above 2, top 9, bottom 8, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 12, below 23, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 68671, 10, -4 }, { 5135, 10, -3 }, { 86155, 10, -4 }, { 103972, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 8627, 10, -3 }, { 8627, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 95331, 10, -4 }, { 95331, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 86199, 10, -4 }, { 5672, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 100688, 10, -4 }, { 2866, 10, -3 }, { 91488, 10, -4 }, { 109353, 10, -4 }, { 48059, 10, -4 }, { 2, 10, 0 } }, y { { 2704, 10, -4 }, { -17296, 10, -4 }, { -27642, 10, -4 }, { 2945, 10, -4 }, { 27704, 10, -4 }, { 17704, 10, -4 }, { -12296, 10, -4 }, { -2296, 10, -4 }, { -17296, 10, -4 }, { -12296, 10, -4 }, { -2296, 10, -4 }, { 2704, 10, -4 }, { -17643, 10, -4 }, { 3051, 10, -4 }, { 12704, 10, -4 }, { -2296, 10, -4 }, { -12504, 10, -4 }, { -2088, 10, -4 }, { 17704, 10, -4 }, { 2704, 10, -4 }, { 12704, 10, -4 }, { -9196, 10, -4 }, { -5396, 10, -4 }, { -22046, 10, -4 }, { -22046, 10, -4 }, { 925, 10, -3 }, { 15804, 10, -4 }, { -23496, 10, -4 }, { -8496, 10, -4 }, { -15625, 10, -4 }, { -396, 10, -4 }, { -30804, 10, -4 }, { -134, 10, -4 }, { 30804, 10, -4 }, { 14604, 10, -4 } }, style { annotation { wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 10, 10, 11, 12, 12, 13, 14, 15, 16, 17, 19, 20 }, aid2 { 2, 12, 11, 13, 14, 15, 16, 17, 18, 19, 20, 18, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 364, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371C0703800000000000000000000000000000000000000346080 000000000000914000001A00000800000C14A09802300680000600800220420000020800202000 0888000688880D372286311A827821A5C0150BB807C0E0FC0E2000010800084000400002100010 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran- 3,5,7-triol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5, 7-triol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene- 3,5,7-triol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1 -2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "PFTAWBLQPZVEMU-DZGCQCFKSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 290079038, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H14O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 29026806, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 290079038, 10, -6 } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 90 } }