PC-Compounds ::= { { id { id cid 70578830 }, 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, 53, 54, 55, 56, 57 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 7, 16, 8, 19, 9, 57, 13, 7, 12, 15, 9, 10, 13, 18, 11, 14, 11, 14, 30, 31, 17, 32, 17, 33, 20, 34, 22, 35, 36, 37, 21, 38, 24, 39, 40, 21, 41, 43, 23, 42, 26, 27, 25, 44, 28, 29, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 5, lbottom 32, right 17, rtop 37, rbottom 13, parity opposite, 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, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 68671, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 5672, 10, -3 }, { 54641, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 5672, 10, -3 }, { 827, 10, -2 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 827, 10, -2 }, { 45981, 10, -4 }, { 106412, 10, -4 }, { 108681, 10, -4 }, { 100212, 10, -4 }, { 88451, 10, -4 }, { 94651, 10, -4 }, { 100851, 10, -4 }, { 5381, 10, -3 }, { 6001, 10, -3 }, { 6621, 10, -3 }, { 71771, 10, -4 }, { 7404, 10, -3 }, { 65571, 10, -4 }, { 2, 10, 0 } }, y { { 225, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { 325, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { 475, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { -275, 10, -2 }, { 525, 10, -2 }, { 475, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { -525, 10, -2 }, { -375, 10, -2 }, { 56, 10, -2 }, { -106, 10, -2 }, { 356, 10, -2 }, { -106, 10, -2 }, { 506, 10, -2 }, { 1275, 10, -3 }, { 1275, 10, -3 }, { 194, 10, -2 }, { 344, 10, -2 }, { -28577, 10, -4 }, { -21674, 10, -4 }, { 587, 10, -2 }, { 287, 10, -2 }, { 506, 10, -2 }, { -406, 10, -2 }, { 17131, 10, -4 }, { 256, 10, -2 }, { 27869, 10, -4 }, { 75, 10, -2 }, { 13, 10, -2 }, { 75, 10, -2 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 }, { -42869, 10, -4 }, { -344, 10, -2 }, { -32131, 10, -4 }, { 44, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 8, 9, 10, 15, 18, 20 }, aid2 { 7, 15, 9, 10, 18, 11, 14, 11, 14, 20, 21, 21 } } } } } }, 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 { 596, 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 4 }, { 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 1 }, { 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 9 }, { 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 '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04A098023206800006008802A05200000208002420 000888010608C80C273686351A827960A5E01508B98788ECACCE20000008000800004000001000 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 "(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[2-(3-me thylbut-2-enoxy)phenyl]prop-2-en-1-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 "(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[2-(3-me thylbut-2-enoxy)phenyl]-2-propen-1-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[ 2-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[2-(3-me thylbut-2-enoxy)phenyl]prop-2-en-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-1-[4-(3-methylbut-2-enoxy)-2-oxidanyl-phenyl]-3-[2-(3- methylbut-2-enoxy)phenyl]prop-2-en-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[2-(3-me thylbut-2-enoxy)phenyl]prop-2-en-1-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/C25H28O4/c1-18(2)13-15-28-21-10-11-22(24(27)17-21 )23(26)12-9-20-7-5-6-8-25(20)29-16-14-19(3)4/h5-14,17,27H,15-16H2,1-4H3/b12-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GELNQKWFSIJJGN-FMIVXFBMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 68, 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 "392.19875937" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H28O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CCOC1=CC(=C(C=C1)C(=O)C=CC2=CC=CC=C2OCC=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(=CCOC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2OCC=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 { 558, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.19875937" } }, count { heavy-atom 29, 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 } } }