PC-Compounds ::= { { id { id cid 70649030 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 7, 9, 6, 28, 10, 15, 21, 6, 7, 10, 22, 8, 23, 24, 25, 9, 11, 12, 13, 14, 26, 15, 27, 16, 17, 15, 29, 18, 30, 19, 31, 20, 32, 20, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 22, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 8, below 23, 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 }, conformers { { x { { 63981, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 2868, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 81301, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 58611, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 58611, 10, -4 }, { 31963, 10, -4 }, { 98622, 10, -4 }, { 84592, 10, -4 }, { 112651, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -16377, 10, -4 }, { 13623, 10, -4 }, { 13623, 10, -4 }, { -16618, 10, -4 }, { -1377, 10, -4 }, { 3623, 10, -4 }, { -11377, 10, -4 }, { -1377, 10, -4 }, { -11377, 10, -4 }, { 3623, 10, -4 }, { 397, 10, -3 }, { -16723, 10, -4 }, { -1377, 10, -4 }, { -1169, 10, -4 }, { -11585, 10, -4 }, { 3623, 10, -4 }, { -11377, 10, -4 }, { -1377, 10, -4 }, { -16377, 10, -4 }, { -11377, 10, -4 }, { -11652, 10, -4 }, { 4823, 10, -4 }, { 6723, 10, -4 }, { -17203, 10, -4 }, { -103, 10, -2 }, { 1017, 10, -3 }, { -22923, 10, -4 }, { 16723, 10, -4 }, { 1952, 10, -4 }, { 9823, 10, -4 }, { -14477, 10, -4 }, { 1723, 10, -4 }, { -22577, 10, -4 }, { -14477, 10, -4 }, { -627, 10, -3 }, { -8572, 10, -4 }, { -17033, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 8, 8, 9, 11, 12, 13, 13, 14, 16, 17, 18, 19 }, aid2 { 10, 2, 9, 11, 12, 14, 15, 16, 17, 15, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 364, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07838000000000000000000000000000000000000003460 80000000000000914000001A00000800000D14A098023206800006008802A05200000208002420 000888010608C80C373684351A827920A5E01508B98788ECECCE20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4-hydroxy-7-methoxy-chroman-3-yl)-phenyl-methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4-hydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-phe nylmethanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-p henylmethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-3-yl)-phenylme thanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(7-methoxy-4-oxidanyl-3,4-dihydro-2H-chromen-3-yl)-phenyl- methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4-hydroxy-7-methoxy-chroman-3-yl)-phenyl-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H16O4/c1-20-12-7-8-13-15(9-12)21-10-14(17(13)1 9)16(18)11-5-3-2-4-6-11/h2-9,14,17,19H,10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ONGPOSYLSSZTSG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 27, 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 "284.10485899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H16O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C(C(CO2)C(=O)C3=CC=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C(C(CO2)C(=O)C3=CC=CC=C3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "284.10485899" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }