PC-Compounds ::= { { id { id cid 156147 }, 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, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26 }, aid2 { 7, 39, 8, 40, 16, 17, 20, 25, 21, 27, 27, 8, 11, 12, 9, 28, 10, 29, 30, 13, 31, 32, 33, 34, 35, 36, 37, 38, 14, 15, 16, 41, 42, 43, 44, 45, 46, 18, 19, 20, 23, 21, 24, 22, 22, 47, 25, 48, 26, 49, 50, 27, 51 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 7, bottom 9, below 28, parity any, type tetrahedral }, planar { left 13, ltop 10, lbottom 15, right 14, rtop 16, rbottom 41, parity any, 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, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 98602, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 73424, 10, -4 }, { 37702, 10, -4 }, { 2, 10, 0 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 84942, 10, -4 }, { 94942, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 73424, 10, -4 }, { 37702, 10, -4 }, { 7926, 10, -3 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 81282, 10, -4 }, { 83402, 10, -4 }, { 87388, 10, -4 }, { 70501, 10, -4 }, { 66516, 10, -4 }, { 90312, 10, -4 }, { 81842, 10, -4 }, { 79573, 10, -4 }, { 89573, 10, -4 }, { 98042, 10, -4 }, { 100312, 10, -4 }, { 98602, 10, -4 }, { 72622, 10, -4 }, { 58592, 10, -4 }, { 78182, 10, -4 }, { 86651, 10, -4 }, { 84382, 10, -4 }, { 66082, 10, -4 }, { 70067, 10, -4 }, { 55301, 10, -4 }, { 7535, 10, -3 }, { 37773, 10, -4 }, { 8546, 10, -3 }, { 23284, 10, -4 } }, y { { 39573, 10, -4 }, { 34573, 10, -4 }, { -15427, 10, -4 }, { -43474, 10, -4 }, { -45773, 10, -4 }, { -45668, 10, -4 }, { 34573, 10, -4 }, { 29573, 10, -4 }, { 19573, 10, -4 }, { 14573, 10, -4 }, { 43234, 10, -4 }, { 25913, 10, -4 }, { 4573, 10, -4 }, { -427, 10, -4 }, { -427, 10, -4 }, { -10427, 10, -4 }, { -25427, 10, -4 }, { -30427, 10, -4 }, { -30427, 10, -4 }, { -40427, 10, -4 }, { -40427, 10, -4 }, { -45427, 10, -4 }, { -27379, 10, -4 }, { -2508, 10, -3 }, { -35427, 10, -4 }, { -30218, 10, -4 }, { -40635, 10, -4 }, { 35773, 10, -4 }, { 13747, 10, -4 }, { 2065, 10, -3 }, { 20399, 10, -4 }, { 13497, 10, -4 }, { 46334, 10, -4 }, { 48603, 10, -4 }, { 40134, 10, -4 }, { 22813, 10, -4 }, { 20544, 10, -4 }, { 29013, 10, -4 }, { 45773, 10, -4 }, { 40773, 10, -4 }, { 2673, 10, -4 }, { -5796, 10, -4 }, { -3527, 10, -4 }, { 4943, 10, -4 }, { -16253, 10, -4 }, { -935, 10, -3 }, { -51627, 10, -4 }, { -21486, 10, -4 }, { -1888, 10, -3 }, { -35427, 10, -4 }, { -27098, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 8, 13, 17, 17, 18, 18, 19, 19, 20, 21, 23, 24, 26 }, aid2 { 20, 25, 21, 27, 2, 14, 18, 19, 20, 23, 21, 24, 22, 22, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 596, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07838000000000000000000000000000001200000003040 0000000000004881F000001A00000800000C54A09802320EC00006408802A8D288000208002420 000888010608C80D373684351A827B60A5E01509A987CAECFCCE20000208000800004000041000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6,7-dihydroxy-3,7-dimethyl-oct-2-enoxy)furo[3,2-g]chrom en-7-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6,7-dihydroxy-3,7-dimethyloct-2-enoxy)-7-furo[3,2-g][1] benzopyranone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6,7-dihydroxy-3,7-dimethyloct-2-enoxy)furo[3,2-g]chrome n-7-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6,7-dihydroxy-3,7-dimethyloct-2-enoxy)furo[3,2-g]chrome n-7-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[3,7-dimethyl-6,7-bis(oxidanyl)oct-2-enoxy]furo[3,2-g]ch romen-7-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6,7-dihydroxy-3,7-dimethyl-oct-2-enoxy)furo[3,2-g]chrom en-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14- 5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IXZUPBUEKFXTSD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 34, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.15728848" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC(C(C)(C)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC(C(C)(C)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 891, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "372.15728848" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }