PC-Compounds ::= { { id { id cid 68597072 }, 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, 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, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 10, 15, 15, 22, 24, 19, 49, 6, 7, 9, 25, 8, 26, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 36, 12, 37, 13, 14, 38, 39, 40, 41, 42, 43, 16, 17, 44, 18, 45, 19, 20, 21, 23, 46, 22, 47, 23, 48, 50, 51, 52 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 25, parity any, type tetrahedral }, planar { left 16, ltop 15, lbottom 44, right 17, rtop 18, rbottom 45, 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, 52 }, conformers { { x { { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 63301, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 6311, 10, -3 }, { 54641, 10, -4 }, { 5691, 10, -3 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 9136, 10, -3 }, { 97751, 10, -4 }, { 100021, 10, -4 }, { 91551, 10, -4 }, { 80431, 10, -4 }, { 71962, 10, -4 }, { 74231, 10, -4 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 2, 10, 0 }, { 4825, 10, -3 }, { 5672, 10, -3 }, { 5445, 10, -3 } }, y { { 25, 10, -2 }, { 25, 10, -2 }, { -575, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { 625, 10, -2 }, { 625, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { -625, 10, -2 }, { 244, 10, -2 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 37869, 10, -4 }, { 356, 10, -2 }, { 27131, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 444, 10, -2 }, { 57131, 10, -4 }, { 656, 10, -2 }, { 67869, 10, -4 }, { 67869, 10, -4 }, { 656, 10, -2 }, { 57131, 10, -4 }, { -156, 10, -2 }, { -144, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -306, 10, -2 }, { -67869, 10, -4 }, { -656, 10, -2 }, { -57131, 10, -4 } }, style { annotation { wavy, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 16, 18, 18, 19, 20, 21, 22 }, aid2 { 9, 17, 19, 20, 21, 23, 22, 23 } } } } } }, 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 { 423, 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 10 }, { 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 '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000D04A09802320E80000600880220D208000208002020 000888000608C80C272286311A82702025C01508B98780E02C0E20000008000800004000001000 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 "3,7-dimethyloct-6-enyl 3-(2-hydroxy-4-methoxy-phenyl)prop-2-enoate" }, { 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 "3-(2-hydroxy-4-methoxyphenyl)-2-propenoic acid 3,7-dimethyloct-6-enyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,7-dimethyloct-6-enyl 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,7-dimethyloct-6-enyl 3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,7-dimethyloct-6-enyl 3-(4-methoxy-2-oxidanyl-phenyl)prop-2-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2-hydroxy-4-methoxy-phenyl)acrylic acid 3,7-dimethyloct-6-enyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H28O4/c1-15(2)6-5-7-16(3)12-13-24-20(22)11-9-1 7-8-10-18(23-4)14-19(17)21/h6,8-11,14,16,21H,5,7,12-13H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WTLZZMKHIJKWBG-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 { 55, 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 "332.19875937" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H28O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CCC=C(C)C)CCOC(=O)C=CC1=C(C=C(C=C1)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CCC=C(C)C)CCOC(=O)C=CC1=C(C=C(C=C1)OC)O" }, { 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 "332.19875937" } }, count { heavy-atom 24, 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 } } }