PC-Compounds ::= { { id { id cid 2886781 }, 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, 40, 41, 42, 43, 44, 45 }, element { o, o, o, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 27 }, aid2 { 14, 23, 44, 26, 45, 8, 13, 35, 18, 27, 7, 9, 10, 8, 14, 15, 28, 11, 29, 30, 13, 16, 12, 31, 32, 14, 33, 34, 17, 20, 21, 18, 22, 19, 36, 19, 37, 23, 38, 24, 39, 25, 40, 26, 26, 41, 27, 42, 43 }, order { double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 7, bottom 15, below 28, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 29176, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55564, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 465, 10, -2 }, { 64421, 10, -4 }, { 5548, 10, -3 }, { 64501, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 3698, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 36813, 10, -4 }, { 4666, 10, -3 }, { 46167, 10, -4 }, { 5203, 10, -3 }, { 25124, 10, -4 }, { 33107, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 6069, 10, -3 }, { 69754, 10, -4 }, { 69882, 10, -4 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 31672, 10, -4 }, { 32631, 10, -4 }, { 31408, 10, -4 }, { 46144, 10, -4 }, { 63981, 10, -4 }, { 41291, 10, -4 } }, y { { 1478, 10, -3 }, { 34434, 10, -4 }, { 44434, 10, -4 }, { -566, 10, -4 }, { -42109, 10, -4 }, { -10566, 10, -4 }, { -566, 10, -4 }, { 4434, 10, -4 }, { -15913, 10, -4 }, { -15566, 10, -4 }, { -10774, 10, -4 }, { -358, 10, -4 }, { -10566, 10, -4 }, { 478, 10, -3 }, { 14434, 10, -4 }, { -25982, 10, -4 }, { -15635, 10, -4 }, { -31259, 10, -4 }, { -26051, 10, -4 }, { 19434, 10, -4 }, { 19434, 10, -4 }, { -31188, 10, -4 }, { 29434, 10, -4 }, { 29434, 10, -4 }, { -42036, 10, -4 }, { 34434, 10, -4 }, { -47534, 10, -4 }, { 7534, 10, -4 }, { -20703, 10, -4 }, { -20611, 10, -4 }, { -9714, 10, -4 }, { -16612, 10, -4 }, { 5479, 10, -4 }, { -1419, 10, -4 }, { 2534, 10, -4 }, { -12473, 10, -4 }, { -2913, 10, -3 }, { 16334, 10, -4 }, { 16334, 10, -4 }, { -27985, 10, -4 }, { 32534, 10, -4 }, { -45074, 10, -4 }, { -53734, 10, -4 }, { 40634, 10, -4 }, { 47534, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 10, 10, 13, 15, 15, 16, 16, 17, 18, 20, 21, 22, 23, 24, 25 }, aid2 { 18, 27, 15, 13, 16, 17, 20, 21, 18, 22, 19, 19, 23, 24, 25, 26, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 633, 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 5 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 81020000000000B1F400001E00100800000C2CC19E043CC6F2C81200A803B47744008280203122 2008D8A13EECD80926FAC2919384700964D011C9D907B8D8F38EA0008140001240004001028000 248000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][ 4,7]phenanthrolin-9-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 "8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][ 4,7]phenanthrolin-9-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-be nzo[a][4,7]phenanthrolin-9-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][ 4,7]phenanthrolin-9-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-[3,4-bis(oxidanyl)phenyl]-8,10,11,12-tetrahydro-7H-benzo [a][4,7]phenanthrolin-9-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][ 4,7]phenanthrolin-9-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/C22H18N2O3/c25-17-9-6-12(11-19(17)27)22-21-14(3-1 -5-18(21)26)20-13-4-2-10-23-15(13)7-8-16(20)24-22/h2,4,6-11,22,24-25,27H,1,3,5 H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LYTYFIQJQSOBMZ-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 { 29, 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 "358.13174244" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H18N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC2=C(C(NC3=C2C4=C(C=C3)N=CC=C4)C5=CC(=C(C=C5)O)O)C(=O)C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CC2=C(C(NC3=C2C4=C(C=C3)N=CC=C4)C5=CC(=C(C=C5)O)O)C(=O)C1" }, { 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 { 824, 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 "358.13174244" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }