PC-Compounds ::= { { id { id cid 71477924 }, 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 }, element { o, o, o, 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, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19 }, aid2 { 7, 12, 15, 20, 20, 5, 6, 21, 22, 7, 23, 24, 8, 25, 26, 10, 27, 9, 28, 29, 11, 30, 31, 32, 33, 34, 35, 36, 37, 13, 14, 15, 38, 17, 39, 16, 17, 18, 40, 19, 41, 20, 42 }, order { single, single, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 10, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { 80622, 10, -4 }, { 115542, 10, -4 }, { 133244, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115542, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 77331, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 11547, 10, -3 }, { 12996, 10, -3 } }, y { { -1, 10, 0 }, { -10347, 10, -4 }, { -10241, 10, -4 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 10347, 10, -4 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { -19, 10, -2 }, { -251, 10, -4 }, { -251, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 5, 10, -1 }, { 112, 10, -2 }, { 5, 10, -1 }, { 369, 10, -4 }, { -19, 10, -2 }, { -10369, 10, -4 }, { -162, 10, -2 }, { 81, 10, -2 }, { 162, 10, -2 }, { 16546, 10, -4 }, { 8329, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 12, 12, 13, 14, 15, 16, 16, 18, 19 }, aid2 { 15, 20, 10, 13, 14, 15, 17, 16, 17, 18, 19, 20 } } } } } }, 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 { 337, 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 7 }, { 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 00000000000000810000001A00000000000C14A09802320E80000400880220D208000208002020 000888000608C80C272284311A823A20A5C01508A98780E0AC0E20000008000800004000001000 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 "7-(1-methylheptoxy)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 "7-octan-2-yloxy-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 "7-octan-2-yloxychromen-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 "7-octan-2-yloxychromen-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 "7-octan-2-yloxychromen-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 "7-(1-methylheptoxy)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/C17H22O3/c1-3-4-5-6-7-13(2)19-15-10-8-14-9-11-17( 18)20-16(14)12-15/h8-13H,3-7H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DNTJHZJYOQBFMH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", 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 "274.15689456" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H22O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "274.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCC(C)OC1=CC2=C(C=C1)C=CC(=O)O2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCC(C)OC1=CC2=C(C=C1)C=CC(=O)O2" }, { 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 "274.15689456" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }