PC-Compounds ::= { { id { id cid 70576038 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 20, 21, 21, 21, 23 }, aid2 { 6, 13, 12, 14, 22, 44, 18, 23, 45, 7, 8, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 11, 31, 32, 33, 34, 15, 20, 21, 17, 19, 16, 17, 18, 23, 18, 22, 35, 22, 42, 36, 37, 38, 39, 40, 41, 43 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 12, lbottom 18, right 23, rtop 5, rbottom 43, parity same, type planar } }, 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 }, conformers { { x { { 46038, 10, -4 }, { 8134, 10, -3 }, { 63856, 10, -4 }, { 8134, 10, -3 }, { 10732, 10, -3 }, { 37359, 10, -4 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 2, 10, 0 }, { 9, 10, 0 }, { 54679, 10, -4 }, { 72679, 10, -4 }, { 9, 10, 0 }, { 72679, 10, -4 }, { 6374, 10, -3 }, { 8134, 10, -3 }, { 54679, 10, -4 }, { 95, 10, -1 }, { 1, 10, 1 }, { 6374, 10, -3 }, { 9866, 10, -3 }, { 42716, 10, -4 }, { 4343, 10, -3 }, { 39418, 10, -4 }, { 24751, 10, -4 }, { 32722, 10, -4 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 13929, 10, -4 }, { 1794, 10, -3 }, { 17857, 10, -4 }, { 13898, 10, -4 }, { 63812, 10, -4 }, { 89631, 10, -4 }, { 981, 10, -2 }, { 100369, 10, -4 }, { 1, 10, 1 }, { 1062, 10, -2 }, { 1, 10, 1 }, { 49322, 10, -4 }, { 9866, 10, -3 }, { 58522, 10, -4 }, { 11269, 10, -3 } }, y { { -15165, 10, -4 }, { -14924, 10, -4 }, { 15422, 10, -4 }, { 15076, 10, -4 }, { 76, 10, -4 }, { -10199, 10, -4 }, { -199, 10, -4 }, { -15232, 10, -4 }, { 4768, 10, -4 }, { -10266, 10, -4 }, { -266, 10, -4 }, { -9924, 10, -4 }, { -10132, 10, -4 }, { -9924, 10, -4 }, { 76, 10, -4 }, { 76, 10, -4 }, { -1527, 10, -3 }, { 5076, 10, -4 }, { 284, 10, -4 }, { -18584, 10, -4 }, { -9924, 10, -4 }, { 5423, 10, -4 }, { 5076, 10, -4 }, { -7078, 10, -4 }, { -1252, 10, -4 }, { 5635, 10, -4 }, { -19997, 10, -4 }, { -19966, 10, -4 }, { 9533, 10, -4 }, { 9502, 10, -4 }, { -9212, 10, -4 }, { -161, 10, -2 }, { 5552, 10, -4 }, { -1366, 10, -4 }, { -2147, 10, -3 }, { -21684, 10, -4 }, { -23953, 10, -4 }, { -15484, 10, -4 }, { -16124, 10, -4 }, { -9924, 10, -4 }, { -3724, 10, -4 }, { 3405, 10, -4 }, { 11276, 10, -4 }, { 18584, 10, -4 }, { 3176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 16, 19 }, aid2 { 17, 19, 16, 17, 22, 22 } } } } } }, 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 { 478, 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 2 }, { 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 2 }, { 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 80000000000000910000001A00000800000C54A098023206800006008802A05200000208002420 000088010608C80C373686351A827960A5E01508B98788ECFCCE20000008000800004000001000 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 "(3E)-7-(cyclohexoxy)-5-hydroxy-3-(hydroxymethylene)-2,2-di methyl-chroman-4-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 "(3E)-7-cyclohexyloxy-5-hydroxy-3-(hydroxymethylidene)-2,2- dimethyl-3,4-dihydro-2H-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-7-cyclohexyloxy-5-hydroxy-3-(hydroxymethyliden e)-2,2-dimethylchromen-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-7-cyclohexyloxy-5-hydroxy-3-(hydroxymethylidene)-2,2- dimethylchromen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-7-cyclohexyloxy-2,2-dimethyl-5-oxidanyl-3-(oxidanylme thylidene)chromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-7-(cyclohexoxy)-5-hydroxy-3-(hydroxymethylene)-2,2-di methyl-chroman-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H22O5/c1-18(2)13(10-19)17(21)16-14(20)8-12(9-1 5(16)23-18)22-11-6-4-3-5-7-11/h8-11,19-20H,3-7H2,1-2H3/b13-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LKQWMOQZTFFWRE-RAXLEYEMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 37, 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 "318.14672380" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H22O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(C(=CO)C(=O)C2=C(C=C(C=C2O1)OC3CCCCC3)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(/C(=C\O)/C(=O)C2=C(C=C(C=C2O1)OC3CCCCC3)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 { 76, 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 "318.14672380" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }