PC-Compound ::= { id { id cid 185617 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 16, 17, 16, 19, 13, 39, 14, 40, 15, 41, 18, 43, 18, 22, 26, 21, 45, 24, 46, 25, 33, 51, 14, 15, 34, 16, 35, 17, 36, 37, 18, 38, 20, 21, 22, 42, 24, 23, 24, 25, 27, 27, 28, 44, 29, 30, 31, 47, 32, 48, 33, 49, 33, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 15, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 16, bottom 13, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 13, bottom 17, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 15, bottom 18, below 38, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 8627, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 86155, 10, -4 }, { 129895, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 8627, 10, -3 }, { 95331, 10, -4 }, { 95331, 10, -4 }, { 103972, 10, -4 }, { 112651, 10, -4 }, { 103933, 10, -4 }, { 121292, 10, -4 }, { 112574, 10, -4 }, { 121254, 10, -4 }, { 6538, 10, -3 }, { 6538, 10, -3 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 68671, 10, -4 }, { 7404, 10, -3 }, { 5672, 10, -3 }, { 68671, 10, -4 }, { 2, 10, 0 }, { 100688, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 112675, 10, -4 }, { 98552, 10, -4 }, { 126674, 10, -4 }, { 11255, 10, -3 }, { 135276, 10, -4 } }, y { { 1, 10, 0 }, { -5, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { -4653, 10, -4 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35346, 10, -4 }, { 10341, 10, -4 }, { 2, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25347, 10, -4 }, { -9792, 10, -4 }, { -20208, 10, -4 }, { -4758, 10, -4 }, { -9725, 10, -4 }, { 5241, 10, -4 }, { -4692, 10, -4 }, { 10275, 10, -4 }, { 5308, 10, -4 }, { 169, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 19, 10, -2 }, { 169, 10, -2 }, { 312, 10, -2 }, { 81, 10, -2 }, { 381, 10, -2 }, { 12, 10, -2 }, { 231, 10, -2 }, { -23329, 10, -4 }, { -219, 10, -2 }, { -381, 10, -2 }, { -15925, 10, -4 }, { 8321, 10, -4 }, { -7771, 10, -4 }, { 16475, 10, -4 }, { 7262, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 13, 14, 15, 16, 17, 19, 19, 20, 21, 22, 23, 23, 25, 26, 28, 28, 29, 30, 31, 32 }, aid2 { 22, 26, 3, 4, 5, 2, 18, 20, 21, 22, 24, 23, 24, 25, 27, 27, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 777, 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 12 }, { 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 7 }, { 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 4 }, { 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 '00000371E0783C00000000000000000000000000000000000000346081 000000000000814000001A00000800000C14B09803300E800006008802A0D20802020800242000 0888014688C81D373686351EA27963A5E0150FB907CAECBCCE2100010800084000420002100010 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 "(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo- chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid" }, { 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 "(2S,3S,4S,5R,6S)-6-[[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo -1-benzopyran-7-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxoc hromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2S,3S,4S,5R,6S)-6-[2-(4-hydroxyphenyl)-5,6-bis(oxidanyl)-4- oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-keto -chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6 -12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22, 24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "DJSISFGPUUYILV-ZFORQUDYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 8, 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 { 462079826, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H18O12" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 46236042, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O )O)O)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=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C @@H]([C@H](O4)C(=O)O)O)O)O)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 { 203, 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 { 462079826, 10, -6 } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 48 } }