PC-Compound ::= { id { id cid 91144 }, 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, 36, 37, 38 }, element { o, o, o, o, o, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 12, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 6, 9, 10, 13, 36, 15, 37, 22, 38, 7, 11, 23, 10, 24, 25, 9, 10, 13, 12, 17, 18, 15, 16, 14, 15, 19, 26, 27, 28, 20, 29, 21, 30, 31, 32, 33, 22, 34, 22, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 11, below 23, parity any, 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, 36, 37, 38 }, conformers { { x { { 6029, 10, -3 }, { 60174, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 103914, 10, -4 }, { 6935, 10, -3 }, { 6935, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6029, 10, -3 }, { 77991, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 86671, 10, -4 }, { 77953, 10, -4 }, { 25369, 10, -4 }, { 95312, 10, -4 }, { 86594, 10, -4 }, { 95273, 10, -4 }, { 74726, 10, -4 }, { 71441, 10, -4 }, { 75459, 10, -4 }, { 4889, 10, -3 }, { 4269, 10, -3 }, { 3649, 10, -3 }, { 86694, 10, -4 }, { 72571, 10, -4 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 }, { 100693, 10, -4 }, { 8657, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 109295, 10, -4 } }, y { { 9226, 10, -4 }, { -21467, 10, -4 }, { -21121, 10, -4 }, { 8879, 10, -4 }, { 24221, 10, -4 }, { 4087, 10, -4 }, { -6329, 10, -4 }, { -6121, 10, -4 }, { 3879, 10, -4 }, { -11467, 10, -4 }, { 9121, 10, -4 }, { 8879, 10, -4 }, { -11121, 10, -4 }, { -6121, 10, -4 }, { 3879, 10, -4 }, { 18879, 10, -4 }, { 4154, 10, -4 }, { 19121, 10, -4 }, { -11121, 10, -4 }, { 9188, 10, -4 }, { 24154, 10, -4 }, { 19187, 10, -4 }, { 998, 10, -4 }, { -12166, 10, -4 }, { -5268, 10, -4 }, { 18879, 10, -4 }, { 25079, 10, -4 }, { 18879, 10, -4 }, { -2046, 10, -4 }, { 222, 10, -2 }, { -5751, 10, -4 }, { -14221, 10, -4 }, { -1649, 10, -3 }, { 6108, 10, -4 }, { 30354, 10, -4 }, { -24221, 10, -4 }, { 5779, 10, -4 }, { 21142, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 8, 8, 9, 11, 11, 12, 13, 14, 17, 18, 20, 21 }, aid2 { 11, 9, 13, 12, 17, 18, 15, 14, 15, 20, 21, 22, 22 } } } } } }, 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 { 417, 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 5 }, { 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 3 }, { 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 '00000371E0783800000000000000000000000000000000000000346080 000000000000914000001A00000800000C14A098023206800006008802A0520000020800242000 0888010608C80C273686351A827960A5E01508B90788ECECCE2000020800080000400004100010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-chroman-4-one" }, { 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 "5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2 H-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydroch romen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihyd rochromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-chroman-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22 -17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DYHOLQACRGJEHX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 31, 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 { 300099774, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C17H16O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 30030594, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C2=C(C(=C1O)C)OC(CC2=O)C3=CC=C(C=C3)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C2=C(C(=C1O)C)OC(CC2=O)C3=CC=C(C=C3)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 { 87, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 300099774, 10, -6 } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 42 } }