PC-Compounds ::= { { id { id cid 69524833 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92 }, 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, 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, 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, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 22, 29, 22, 30, 91, 40, 92, 6, 9, 41, 42, 10, 43, 44, 8, 11, 45, 46, 12, 47, 48, 13, 49, 50, 14, 51, 52, 15, 53, 54, 16, 55, 56, 17, 57, 58, 18, 59, 60, 19, 61, 62, 20, 63, 64, 21, 65, 66, 19, 67, 68, 22, 69, 70, 71, 72, 73, 24, 25, 26, 27, 28, 30, 31, 34, 74, 75, 35, 76, 77, 36, 37, 32, 33, 32, 33, 78, 79, 80, 81, 82, 83, 84, 85, 86, 38, 87, 39, 88, 40, 89, 40, 90 }, 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, 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, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 18, ltop 14, lbottom 67, right 19, rtop 15, rbottom 68, parity same, type planar }, planar { left 23, ltop 25, lbottom 26, right 24, rtop 27, rbottom 28, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92 }, conformers { { x { { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 62565, 10, -4 }, { 6655, 10, -3 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 71225, 10, -4 }, { 7521, 10, -3 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 9136, 10, -3 }, { 9136, 10, -3 }, { 45244, 10, -4 }, { 4923, 10, -3 }, { 4515, 10, -3 }, { 5135, 10, -3 }, { 5755, 10, -3 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 4023, 10, -3 }, { 3403, 10, -3 }, { 2783, 10, -3 }, { 71771, 10, -4 }, { 7404, 10, -3 }, { 65571, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 2, 10, 0 }, { 5672, 10, -3 } }, y { { 2345, 10, -3 }, { 2345, 10, -3 }, { 5345, 10, -3 }, { 10845, 10, -3 }, { -8155, 10, -3 }, { -7155, 10, -3 }, { -2155, 10, -3 }, { -1155, 10, -3 }, { -8655, 10, -3 }, { -6655, 10, -3 }, { -2655, 10, -3 }, { -655, 10, -3 }, { -9655, 10, -3 }, { -5655, 10, -3 }, { -3655, 10, -3 }, { 345, 10, -3 }, { -10155, 10, -3 }, { -5155, 10, -3 }, { -4155, 10, -3 }, { 845, 10, -3 }, { -11155, 10, -3 }, { 1845, 10, -3 }, { 6345, 10, -3 }, { 6845, 10, -3 }, { 5345, 10, -3 }, { 6845, 10, -3 }, { 6345, 10, -3 }, { 7845, 10, -3 }, { 3345, 10, -3 }, { 4845, 10, -3 }, { 4845, 10, -3 }, { 3845, 10, -3 }, { 3845, 10, -3 }, { 7845, 10, -3 }, { 6845, 10, -3 }, { 8345, 10, -3 }, { 8345, 10, -3 }, { 9345, 10, -3 }, { 9345, 10, -3 }, { 9845, 10, -3 }, { -87376, 10, -4 }, { -80473, 10, -4 }, { -65724, 10, -4 }, { -72627, 10, -4 }, { -20473, 10, -4 }, { -27376, 10, -4 }, { -12627, 10, -4 }, { -5724, 10, -4 }, { -80724, 10, -4 }, { -87627, 10, -4 }, { -72376, 10, -4 }, { -65473, 10, -4 }, { -27627, 10, -4 }, { -20724, 10, -4 }, { -5473, 10, -4 }, { -12376, 10, -4 }, { -102376, 10, -4 }, { -95473, 10, -4 }, { -50724, 10, -4 }, { -57627, 10, -4 }, { -35473, 10, -4 }, { -42376, 10, -4 }, { 2373, 10, -4 }, { 9276, 10, -4 }, { -95724, 10, -4 }, { -102627, 10, -4 }, { -5465, 10, -3 }, { -3845, 10, -3 }, { 9527, 10, -4 }, { 2624, 10, -4 }, { -11155, 10, -3 }, { -11775, 10, -3 }, { -11155, 10, -3 }, { 69527, 10, -4 }, { 62624, 10, -4 }, { 587, 10, -2 }, { 587, 10, -2 }, { 5155, 10, -3 }, { 3535, 10, -3 }, { 3535, 10, -3 }, { 7845, 10, -3 }, { 8465, 10, -3 }, { 7845, 10, -3 }, { 63081, 10, -4 }, { 7155, 10, -3 }, { 73819, 10, -4 }, { 8035, 10, -3 }, { 8035, 10, -3 }, { 9655, 10, -3 }, { 9655, 10, -3 }, { 5035, 10, -3 }, { 11155, 10, -3 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 23, 25, 25, 28, 28, 29, 29, 30, 31, 36, 37, 38, 39 }, aid2 { 24, 30, 31, 36, 37, 32, 33, 32, 33, 38, 39, 40, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 718, 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 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 21 }, { 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 '00000371F07C38000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04809800320E80000600880220D208000208002020 000888010608880C273286311A827A20A5C01508B80788E8AC8E20000008000800004000001000 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 "[4-[1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]-3-hydroxy-pheny l] (Z)-octadec-9-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 "(Z)-9-octadecenoic acid [3-hydroxy-4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] 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-hydroxy-4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] (Z)-octadec-9-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-hydroxy-4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] (Z)-octadec-9-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]-3-oxidanyl-phenyl] (Z)-octadec-9-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-octadec-9-enoic acid [4-[1-ethyl-2-(4-hydroxyphenyl)but-1-enyl]-3-hydroxy-phenyl] 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/C36H52O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19 -20-21-36(39)40-31-26-27-34(35(38)28-31)33(6-3)32(5-2)29-22-24-30(37)25-23-29/ h13-14,22-28,37-38H,4-12,15-21H2,1-3H3/b14-13-,33-32?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HKRYRYJPOSMNLY-XQUDTNLWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 128, 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 "548.38656014" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C36H52O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "548.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC=CCCCCCCCC(=O)OC1=CC(=C(C=C1)C(=C(CC)C2=CC=C(C=C2 )O)CC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC(=C(C=C1)C(=C(CC)C2=CC=C(C= C2)O)CC)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 { 668, 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 "548.38656014" } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }