PC-Compounds ::= { { id { id cid 70697403 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21 }, aid2 { 9, 12, 14, 22, 22, 5, 6, 23, 24, 8, 25, 26, 7, 10, 9, 27, 13, 28, 29, 30, 31, 32, 33, 12, 14, 16, 15, 18, 19, 17, 20, 34, 21, 35, 20, 36, 38, 39, 40, 41, 42, 43, 37, 22, 44 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 4, lbottom 10, right 7, rtop 27, rbottom 9, 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 }, conformers { { x { { 63301, 10, -4 }, { 80901, 10, -4 }, { 98602, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 49272, 10, -4 }, { 80829, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 95319, 10, -4 } }, y { { -14827, 10, -4 }, { -45173, 10, -4 }, { -45068, 10, -4 }, { 15173, 10, -4 }, { 20173, 10, -4 }, { 5173, 10, -4 }, { 173, 10, -4 }, { 30173, 10, -4 }, { -9827, 10, -4 }, { 173, 10, -4 }, { -29827, 10, -4 }, { -24827, 10, -4 }, { 35173, 10, -4 }, { -39827, 10, -4 }, { -29827, 10, -4 }, { -2448, 10, -3 }, { -44827, 10, -4 }, { 45173, 10, -4 }, { 30173, 10, -4 }, { -39827, 10, -4 }, { -29618, 10, -4 }, { -40035, 10, -4 }, { 14097, 10, -4 }, { 20999, 10, -4 }, { 2125, 10, -3 }, { 14347, 10, -4 }, { 3273, 10, -4 }, { 33273, 10, -4 }, { -875, 10, -3 }, { -15653, 10, -4 }, { 5543, 10, -4 }, { -2927, 10, -4 }, { -5196, 10, -4 }, { -26727, 10, -4 }, { -1828, 10, -3 }, { -51027, 10, -4 }, { -42927, 10, -4 }, { 45173, 10, -4 }, { 51373, 10, -4 }, { 45173, 10, -4 }, { 35543, 10, -4 }, { 27073, 10, -4 }, { 24804, 10, -4 }, { -26498, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 11, 11, 12, 14, 15, 16, 17, 21 }, aid2 { 14, 22, 12, 14, 16, 15, 17, 20, 21, 20, 22 } } } } } }, 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 { 469, 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 3 }, { 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 0 }, { 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 6 }, { 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 '00000371E07830000000000000000000000000000000000000003040 00000000000000810000001A00000000000C04A09802320E80000400880220D208000208002020 000888000608C80C272284311A823A20A5C01508A98780E02C0E00000008000800000000001000 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 "5-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-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 "5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-benzopyran-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[(2E)-3,7-dimethylocta-2,6-dienoxy]coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H22O3/c1-14(2)6-4-7-15(3)12-13-21-17-8-5-9-18- 16(17)10-11-19(20)22-18/h5-6,8-12H,4,7,13H2,1-3H3/b15-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KRYXJBRXTZUNQA-NTCAYCPXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 52, 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 "298.15689456" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H22O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "298.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CCCC(=CCOC1=CC=CC2=C1C=CC(=O)O2)C)C" }, { 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/COC1=CC=CC2=C1C=CC(=O)O2)/C)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 { 355, 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 "298.15689456" } }, count { heavy-atom 22, 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 } } }