PC-Compounds ::= { { id { id cid 11415814 }, 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 }, element { br, o, o, n, 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, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 9, 13, 29, 19, 5, 7, 20, 6, 11, 9, 12, 8, 10, 15, 16, 10, 21, 14, 22, 13, 23, 14, 24, 17, 25, 18, 26, 19, 27, 19, 28 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 60682, 10, -4 }, { 25381, 10, -4 }, { 103984, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 78003, 10, -4 }, { 60682, 10, -4 }, { 69343, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 86663, 10, -4 }, { 78003, 10, -4 }, { 95323, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 60682, 10, -4 }, { 74712, 10, -4 }, { 43154, 10, -4 }, { 43154, 10, -4 }, { 28665, 10, -4 }, { 86663, 10, -4 }, { 72634, 10, -4 }, { 100693, 10, -4 }, { 86663, 10, -4 }, { 2, 10, 0 } }, y { { 225, 10, -2 }, { 12741, 10, -4 }, { -225, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { -7847, 10, -4 }, { 12847, 10, -4 }, { 7708, 10, -4 }, { -2708, 10, -4 }, { -25, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -137, 10, -2 }, { 106, 10, -2 }, { -14046, 10, -4 }, { 19046, 10, -4 }, { -5829, 10, -4 }, { 37, 10, -2 }, { -206, 10, -2 }, { -44, 10, -2 }, { -287, 10, -2 }, { 9662, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 11, 12, 13 }, aid2 { 6, 11, 12, 14, 13, 14 } } } } } }, 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 { 512, 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 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 '00000371C07230000010000000000000000000000000000000003040 80000000000000810000001E00500800018C0C81980030C682C002008802A45240008200002122 00088800066CE8082622C2919384700864D011C8D997B0C0100E00400100000200000080020000 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 "4-(4-bromo-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-d ien-1-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 "4-(4-bromo-6-hydroxy-1H-quinolin-2-ylidene)-1-cyclohexa-2, 5-dienone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-bromo-6-hydroxy-1H-quinolin-2-ylidene)cyclohex a-2,5-dien-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-bromo-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-d ien-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-bromanyl-6-oxidanyl-1H-quinolin-2-ylidene)cyclohexa-2 ,5-dien-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-bromo-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-d ien-1-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/C15H10BrNO2/c16-13-8-15(9-1-3-10(18)4-2-9)17-14-6 -5-11(19)7-12(13)14/h1-8,17,19H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OJUSJTUPFDWWLC-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.98949" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H10BrNO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "316.15" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=O)C=CC1=C2C=C(C3=C(N2)C=CC(=C3)O)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=O)C=CC1=C2C=C(C3=C(N2)C=CC(=C3)O)Br" }, { 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 { 493, 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 "314.98949" } }, count { heavy-atom 19, 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 } } }