PC-Compounds ::= { { id { id cid 11594463 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 21, 22 }, aid2 { 9, 12, 17, 32, 20, 5, 11, 25, 6, 7, 9, 10, 12, 14, 10, 11, 13, 23, 24, 21, 15, 16, 17, 26, 19, 27, 18, 28, 20, 29, 18, 30, 20, 31, 22, 33 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, triple, 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 }, conformers { { x { { 3351, 10, -3 }, { 60131, 10, -4 }, { 51882, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 51511, 10, -4 }, { 5135, 10, -3 }, { 3359, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4253, 10, -3 }, { 5119, 10, -3 }, { 6103, 10, -3 }, { 6911, 10, -3 }, { 42447, 10, -4 }, { 6017, 10, -3 }, { 69191, 10, -4 }, { 61197, 10, -4 }, { 51843, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 31544, 10, -4 }, { 27473, 10, -4 }, { 6538, 10, -3 }, { 45785, 10, -4 }, { 66339, 10, -4 }, { 74444, 10, -4 }, { 37065, 10, -4 }, { 74572, 10, -4 }, { 66602, 10, -4 }, { 65489, 10, -4 }, { 2, 10, 0 } }, y { { -13908, 10, -4 }, { 4227, 10, -3 }, { -4539, 10, -3 }, { 1577, 10, -4 }, { -3423, 10, -4 }, { 1577, 10, -4 }, { -13838, 10, -4 }, { 16577, 10, -4 }, { -3491, 10, -4 }, { 11577, 10, -4 }, { 11577, 10, -4 }, { -19116, 10, -4 }, { 26992, 10, -4 }, { -19044, 10, -4 }, { 16645, 10, -4 }, { -29965, 10, -4 }, { 3227, 10, -3 }, { 27061, 10, -4 }, { -29893, 10, -4 }, { -3539, 10, -3 }, { 16577, 10, -4 }, { 21577, 10, -4 }, { 2361, 10, -4 }, { -4505, 10, -4 }, { -1523, 10, -4 }, { 3003, 10, -3 }, { -15841, 10, -4 }, { 13484, 10, -4 }, { -33045, 10, -4 }, { 30141, 10, -4 }, { -32931, 10, -4 }, { 4539, 10, -3 }, { 24677, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 13, 15, 17 }, aid2 { 11, 13, 15, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 729, 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 2 }, { 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 '00000371C07A30000000000000000000000000000000000000003040 81000000000000810000001E00100800000C0CA1980230C682C00600C81AA45240088208002122 00088800066CC8082622C2B19386700866D011C8F987B0C0B00E00400100000200000080020000 040000000000000000'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-ethynyl-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3- 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-ethynyl-9-hydroxy-6,12-dihydro[1]benzopyrano[4,3-b]quino lin-3-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-ethynyl-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3- 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-ethynyl-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3- 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-ethynyl-9-oxidanyl-6,12-dihydrochromeno[4,3-b]quinolin-3 -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-ethynyl-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3- one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H11NO3/c1-2-12-14-7-10(20)4-6-16(14)19-18-13-5 -3-11(21)8-17(13)22-9-15(12)18/h1,3-8,19-20H,9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KEQHESMVPUELBA-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 { 12, 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 "289.07389321" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H11NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C#CC1=C2COC3=CC(=O)C=CC3=C2NC4=C1C=C(C=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C#CC1=C2COC3=CC(=O)C=CC3=C2NC4=C1C=C(C=C4)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 { 586, 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 "289.07389321" } }, count { heavy-atom 22, 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 } } }