PC-Compounds ::= { { id { id cid 70689919 }, 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, 52 }, element { 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, c, c, h, h, h, h, h, h, 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, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 7, 16, 10, 37, 11, 38, 14, 23, 52, 7, 10, 12, 8, 11, 14, 10, 11, 13, 17, 29, 30, 18, 31, 32, 15, 16, 19, 20, 21, 33, 22, 34, 24, 35, 23, 36, 25, 26, 27, 28, 24, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 52 }, conformers { { x { { 60682, 10, -4 }, { 95984, 10, -4 }, { 78167, 10, -4 }, { 60682, 10, -4 }, { 25381, 10, -4 }, { 78282, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 87343, 10, -4 }, { 87343, 10, -4 }, { 78282, 10, -4 }, { 78167, 10, -4 }, { 95984, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 86768, 10, -4 }, { 104663, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 86653, 10, -4 }, { 113304, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 95255, 10, -4 }, { 77935, 10, -4 }, { 121984, 10, -4 }, { 113266, 10, -4 }, { 72074, 10, -4 }, { 75979, 10, -4 }, { 99951, 10, -4 }, { 9198, 10, -3 }, { 92173, 10, -4 }, { 104687, 10, -4 }, { 43154, 10, -4 }, { 43154, 10, -4 }, { 101365, 10, -4 }, { 835, 10, -2 }, { 28665, 10, -4 }, { 92093, 10, -4 }, { 100588, 10, -4 }, { 98416, 10, -4 }, { 74898, 10, -4 }, { 7253, 10, -3 }, { 80973, 10, -4 }, { 118904, 10, -4 }, { 127365, 10, -4 }, { 125063, 10, -4 }, { 119466, 10, -4 }, { 113242, 10, -4 }, { 107066, 10, -4 }, { 2, 10, 0 } }, y { { -1481, 10, -4 }, { -1723, 10, -4 }, { 28864, 10, -4 }, { 28519, 10, -4 }, { -1723, 10, -4 }, { -1828, 10, -4 }, { 3519, 10, -4 }, { 13518, 10, -4 }, { 13727, 10, -4 }, { 331, 10, -3 }, { 18865, 10, -4 }, { -11827, 10, -4 }, { 1876, 10, -3 }, { 18518, 10, -4 }, { 13518, 10, -4 }, { 3519, 10, -4 }, { -16927, 10, -4 }, { 13793, 10, -4 }, { 18865, 10, -4 }, { -1828, 10, -4 }, { -26927, 10, -4 }, { 18827, 10, -4 }, { 331, 10, -3 }, { 13727, 10, -4 }, { -32026, 10, -4 }, { -31826, 10, -4 }, { 1386, 10, -3 }, { 28827, 10, -4 }, { -1068, 10, -3 }, { -17629, 10, -4 }, { 23525, 10, -4 }, { 23494, 10, -4 }, { -13889, 10, -4 }, { 7593, 10, -4 }, { 25065, 10, -4 }, { -8028, 10, -4 }, { 1356, 10, -4 }, { 32026, 10, -4 }, { 16847, 10, -4 }, { -3736, 10, -3 }, { -35188, 10, -4 }, { -26693, 10, -4 }, { -26421, 10, -4 }, { -34864, 10, -4 }, { -37231, 10, -4 }, { 8479, 10, -4 }, { 10781, 10, -4 }, { 19242, 10, -4 }, { 28851, 10, -4 }, { 35027, 10, -4 }, { 28803, 10, -4 }, { 1356, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 8, 8, 9, 9, 14, 15, 15, 16, 19, 20, 23 }, aid2 { 7, 16, 7, 10, 8, 11, 14, 10, 11, 15, 16, 19, 20, 24, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 631, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07838000000000000000000000000000000000000003460 80000000000000914000001A00000800000C048098003206800006008802A05200000208002420 000888010608C80C273686351A827960A5E01508B98788ECECCE20000208000800004000041000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3,6-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3,6-trihydroxy-2,4-bis(3-methylbut-2-enyl)-9-xanthenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3,6-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3,6-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,4-bis(3-methylbut-2-enyl)-1,3,6-tris(oxidanyl)xanthen-9- one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3,6-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H24O5/c1-12(2)5-8-16-20(25)17(9-6-13(3)4)23-19 (22(16)27)21(26)15-10-7-14(24)11-18(15)28-23/h5-7,10-11,24-25,27H,8-9H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HHHZYUKPVCUMDR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 63, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.16237386" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H24O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C=C(C=C3)O)CC=C(C)C)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C=C(C=C3)O)CC=C(C)C)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 87, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.16237386" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }