PC-Compounds ::= { { id { id cid 5678709 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 7, 9, 8, 13, 39, 11, 17, 8, 9, 11, 7, 8, 12, 10, 18, 13, 19, 15, 14, 25, 14, 26, 20, 27, 17, 20, 21, 22, 28, 29, 30, 31, 32, 33, 34, 23, 35, 24, 36, 24, 37, 38 }, order { single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 60682, 10, -4 }, { 60682, 10, -4 }, { 25381, 10, -4 }, { 86663, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 78003, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 78003, 10, -4 }, { 95323, 10, -4 }, { 95323, 10, -4 }, { 78003, 10, -4 }, { 43198, 10, -4 }, { 86663, 10, -4 }, { 104263, 10, -4 }, { 104263, 10, -4 }, { 113324, 10, -4 }, { 113324, 10, -4 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 72634, 10, -4 }, { 74903, 10, -4 }, { 83372, 10, -4 }, { 81103, 10, -4 }, { 36999, 10, -4 }, { 4327, 10, -3 }, { 49398, 10, -4 }, { 86663, 10, -4 }, { 104191, 10, -4 }, { 104191, 10, -4 }, { 118681, 10, -4 }, { 118681, 10, -4 }, { 2, 10, 0 } }, y { { -125, 10, -2 }, { 175, 10, -2 }, { -12742, 10, -4 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -12847, 10, -4 }, { 75, 10, -2 }, { 7846, 10, -4 }, { -7708, 10, -4 }, { 2708, 10, -4 }, { 175, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { -22846, 10, -4 }, { 225, 10, -2 }, { 22846, 10, -4 }, { 2153, 10, -4 }, { 17708, 10, -4 }, { 7292, 10, -4 }, { 14046, 10, -4 }, { 5828, 10, -4 }, { 206, 10, -2 }, { -1787, 10, -3 }, { -156, 10, -2 }, { -7131, 10, -4 }, { -22918, 10, -4 }, { -29046, 10, -4 }, { -22775, 10, -4 }, { 287, 10, -2 }, { 29046, 10, -4 }, { -4047, 10, -4 }, { 20828, 10, -4 }, { 4171, 10, -4 }, { -9663, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 6, 6, 6, 7, 10, 11, 12, 13, 15, 16, 16, 16, 17, 21, 22, 23 }, aid2 { 7, 9, 11, 17, 8, 9, 7, 8, 12, 10, 13, 15, 14, 14, 20, 17, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 543, 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 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 1 }, { 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 '00000371C07A30000000000000000000000000000000000000003C60 81000000000000B1F400001E00000800000C0C819E0032C6F2081600A803A47244008288202522 20089821366CD80C27FEC6B59B867968E5E015C8F98798FCEFCE20000208000A00004000041000 140000000000000000'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-hydroxy-2,8-dimethyl-3-(2-quinolyl)chromen-4-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-hydroxy-2,8-dimethyl-3-(2-quinolinyl)-1-benzopyran-4-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-hydroxy-2,8-dimethyl-3-quinolin-2-ylchromen-4-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-hydroxy-2,8-dimethyl-3-quinolin-2-ylchromen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,8-dimethyl-7-oxidanyl-3-quinolin-2-yl-chromen-4-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-hydroxy-2,8-dimethyl-3-(2-quinolyl)chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H15NO3/c1-11-17(22)10-8-14-19(23)18(12(2)24-20 (11)14)16-9-7-13-5-3-4-6-15(13)21-16/h3-10,22H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SYRXYXARGXMWHC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 39, 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 "317.10519334" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H15NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=CC2=C1OC(=C(C2=O)C3=NC4=CC=CC=C4C=C3)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=CC2=C1OC(=C(C2=O)C3=NC4=CC=CC=C4C=C3)C)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 { 594, 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 "317.10519334" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }