PC-Compounds ::= { { id { id cid 11522276 }, 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 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20 }, aid2 { 12, 9, 13, 18, 31, 21, 6, 10, 24, 7, 8, 9, 12, 13, 14, 22, 23, 11, 16, 12, 15, 17, 20, 25, 18, 26, 19, 27, 21, 28, 19, 29, 21, 30 }, order { single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 2052, 10, -3 }, { 2, 10, 0 }, { 46622, 10, -4 }, { 38372, 10, -4 }, { 46501, 10, -4 }, { 37841, 10, -4 }, { 2918, 10, -3 }, { 38001, 10, -4 }, { 2008, 10, -3 }, { 46501, 10, -4 }, { 37841, 10, -4 }, { 2918, 10, -3 }, { 29021, 10, -4 }, { 4752, 10, -3 }, { 3768, 10, -3 }, { 55601, 10, -4 }, { 28937, 10, -4 }, { 4666, 10, -3 }, { 55681, 10, -4 }, { 47688, 10, -4 }, { 38334, 10, -4 }, { 18035, 10, -4 }, { 13964, 10, -4 }, { 5187, 10, -3 }, { 52829, 10, -4 }, { 32275, 10, -4 }, { 60934, 10, -4 }, { 23556, 10, -4 }, { 61062, 10, -4 }, { 53093, 10, -4 }, { 51979, 10, -4 } }, y { { 16577, 10, -4 }, { -13908, 10, -4 }, { 4227, 10, -3 }, { -4539, 10, -3 }, { 1577, 10, -4 }, { -3423, 10, -4 }, { 1577, 10, -4 }, { -13838, 10, -4 }, { -3491, 10, -4 }, { 11577, 10, -4 }, { 16577, 10, -4 }, { 11577, 10, -4 }, { -19116, 10, -4 }, { -19044, 10, -4 }, { 26992, 10, -4 }, { 16645, 10, -4 }, { -29965, 10, -4 }, { 3227, 10, -3 }, { 27061, 10, -4 }, { -29893, 10, -4 }, { -3539, 10, -3 }, { 2361, 10, -4 }, { -4505, 10, -4 }, { -1523, 10, -4 }, { -15841, 10, -4 }, { 3003, 10, -3 }, { 13484, 10, -4 }, { -33045, 10, -4 }, { 30141, 10, -4 }, { -32931, 10, -4 }, { 4539, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 15, 16, 18 }, aid2 { 11, 16, 15, 18, 19, 19 } } } } } }, 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 { 644, 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 0 }, { 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 '00000371C07A30000400000000000000000000000000000000003040 81000000000000810000001E02100800000C0EA1980230C682C006008802A45240008208002122 00088800066EC8082622C3B19386700866D011C8F987B0C0100E00400100000200000080020000 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-chloro-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3-o ne" }, { 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-chloro-9-hydroxy-6,12-dihydro[1]benzopyrano[4,3-b]quinol in-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-chloro-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3-o ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-chloro-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3-o ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-chloranyl-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-chloro-9-hydroxy-6,12-dihydrochromeno[4,3-b]quinolin-3-o ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H10ClNO3/c17-15-11-5-8(19)2-4-13(11)18-16-10-3 -1-9(20)6-14(10)21-7-12(15)16/h1-6,18-19H,7H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MDMOITWRPTWZFO-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 { 17, 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 "299.0349209" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H10ClNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "299.71" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C2=C(C3=C(C=CC(=C3)O)NC2=C4C=CC(=O)C=C4O1)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C2=C(C3=C(C=CC(=C3)O)NC2=C4C=CC(=O)C=C4O1)Cl" }, { 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 "299.0349209" } }, count { heavy-atom 21, 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 } } }