PC-Compounds ::= { { id { id cid 71545102 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 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, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 16, 23, 23, 25, 27, 32, 23, 33, 71, 32, 8, 9, 34, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 13, 42, 43, 14, 44, 45, 15, 46, 47, 16, 48, 49, 17, 50, 51, 52, 53, 18, 54, 19, 55, 20, 56, 57, 21, 58, 59, 22, 60, 61, 62, 63, 64, 25, 26, 28, 65, 66, 27, 29, 30, 32, 67, 31, 68, 33, 69, 33, 70 }, order { single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 17, ltop 15, lbottom 54, right 18, rtop 19, rbottom 55, 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, 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 }, conformers { { x { { 78003, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 60682, 10, -4 }, { 25381, 10, -4 }, { 78003, 10, -4 }, { 103984, 10, -4 }, { 95323, 10, -4 }, { 103984, 10, -4 }, { 95323, 10, -4 }, { 112644, 10, -4 }, { 86663, 10, -4 }, { 112644, 10, -4 }, { 86663, 10, -4 }, { 121304, 10, -4 }, { 78003, 10, -4 }, { 121304, 10, -4 }, { 129965, 10, -4 }, { 138625, 10, -4 }, { 147285, 10, -4 }, { 155945, 10, -4 }, { 164606, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 69343, 10, -4 }, { 34022, 10, -4 }, { 106104, 10, -4 }, { 11009, 10, -3 }, { 93203, 10, -4 }, { 89218, 10, -4 }, { 101863, 10, -4 }, { 97878, 10, -4 }, { 97444, 10, -4 }, { 101429, 10, -4 }, { 114765, 10, -4 }, { 11875, 10, -3 }, { 84543, 10, -4 }, { 80558, 10, -4 }, { 110524, 10, -4 }, { 106538, 10, -4 }, { 88784, 10, -4 }, { 92769, 10, -4 }, { 123425, 10, -4 }, { 12741, 10, -3 }, { 75882, 10, -4 }, { 71897, 10, -4 }, { 115935, 10, -4 }, { 129965, 10, -4 }, { 13464, 10, -3 }, { 14261, 10, -3 }, { 15127, 10, -3 }, { 1433, 10, -2 }, { 15196, 10, -3 }, { 159931, 10, -4 }, { 167706, 10, -4 }, { 169975, 10, -4 }, { 161506, 10, -4 }, { 58562, 10, -4 }, { 54577, 10, -4 }, { 74712, 10, -4 }, { 43154, 10, -4 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 2, 10, 0 } }, y { { -22927, 10, -4 }, { -37927, 10, -4 }, { -72927, 10, -4 }, { -22927, 10, -4 }, { -73168, 10, -4 }, { -72927, 10, -4 }, { 22073, 10, -4 }, { 17073, 10, -4 }, { 32073, 10, -4 }, { 7073, 10, -4 }, { 37073, 10, -4 }, { 2073, 10, -4 }, { 47073, 10, -4 }, { -7927, 10, -4 }, { 52073, 10, -4 }, { -12927, 10, -4 }, { 62073, 10, -4 }, { 67073, 10, -4 }, { 62073, 10, -4 }, { 67073, 10, -4 }, { 62073, 10, -4 }, { 67073, 10, -4 }, { -27927, 10, -4 }, { -52927, 10, -4 }, { -42927, 10, -4 }, { -57927, 10, -4 }, { -67927, 10, -4 }, { -57927, 10, -4 }, { -5258, 10, -3 }, { -73273, 10, -4 }, { -57718, 10, -4 }, { -67927, 10, -4 }, { -68135, 10, -4 }, { 16247, 10, -4 }, { 2315, 10, -3 }, { 22899, 10, -4 }, { 15997, 10, -4 }, { 37899, 10, -4 }, { 30997, 10, -4 }, { 1247, 10, -4 }, { 815, 10, -3 }, { 31247, 10, -4 }, { 3815, 10, -3 }, { 7899, 10, -4 }, { 997, 10, -4 }, { 52899, 10, -4 }, { 45997, 10, -4 }, { -13753, 10, -4 }, { -685, 10, -3 }, { 46247, 10, -4 }, { 5315, 10, -3 }, { -7101, 10, -4 }, { -14003, 10, -4 }, { 65173, 10, -4 }, { 73273, 10, -4 }, { 57324, 10, -4 }, { 57324, 10, -4 }, { 71823, 10, -4 }, { 71823, 10, -4 }, { 57324, 10, -4 }, { 57324, 10, -4 }, { 61704, 10, -4 }, { 70173, 10, -4 }, { 72443, 10, -4 }, { -37101, 10, -4 }, { -44003, 10, -4 }, { -54827, 10, -4 }, { -4638, 10, -3 }, { -79473, 10, -4 }, { -54598, 10, -4 }, { -70089, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 24, 24, 26, 26, 27, 28, 29, 30, 31 }, aid2 { 27, 32, 26, 28, 27, 29, 30, 32, 31, 33, 33 } } } } } }, 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 { 626, 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 6 }, { 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 18 }, { 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 '00000371F07838000000000000000000000000000000000000003040 00000000000000810000001A00000800000C04A09802320E80000600880220D208000208002020 000888000608C81C272286311AA27A20A5C0150CB907C0E0AC0E20000008000800004000001000 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 "[(Z)-hexadec-11-enyl] (7-hydroxy-2-oxo-chromen-4-yl)methyl carbonate" }, { 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 "carbonic acid [(Z)-hexadec-11-enyl] (7-hydroxy-2-oxo-1-benzopyran-4-yl)methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(Z)-hexadec-11-enyl] (7-hydroxy-2-oxochromen-4-yl)methyl carbonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(Z)-hexadec-11-enyl] (7-hydroxy-2-oxochromen-4-yl)methyl carbonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(Z)-hexadec-11-enyl] (7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl carbonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "carbonic acid [(Z)-hexadec-11-enyl] (7-hydroxy-2-keto-chromen-4-yl)methyl 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/C27H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18- 31-27(30)32-21-22-19-26(29)33-25-20-23(28)16-17-24(22)25/h5-6,16-17,19-20,28H, 2-4,7-15,18,21H2,1H3/b6-5-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MYGXDONVSWODQI-WAYWQWQTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.26683893" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H38O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC=CCCCCCCCCCCOC(=O)OCC1=CC(=O)OC2=C1C=CC(=C2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC/C=C\CCCCCCCCCCOC(=O)OCC1=CC(=O)OC2=C1C=CC(=C2)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 { 821, 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 "458.26683893" } }, count { heavy-atom 33, 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 } } }