PC-Compounds ::= { { id { id cid 16832722 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 11, 24, 27, 8, 11, 28, 6, 9, 10, 21, 7, 11, 10, 12, 9, 13, 14, 15, 16, 29, 17, 30, 18, 31, 19, 32, 19, 33, 18, 34, 35, 36, 21, 22, 23, 37, 25, 38, 26, 39, 25, 26, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 63981, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 58612, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 86862, 10, -4 }, { 95331, 10, -4 }, { 93062, 10, -4 } }, y { { 5, 10, -1 }, { -35, 10, -1 }, { 5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 35, 10, -1 }, { 4653, 10, -4 }, { 25347, 10, -4 }, { 25, 10, -1 }, { 4, 10, 0 }, { 9792, 10, -4 }, { 20208, 10, -4 }, { 35, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -4, 10, 0 }, { -12, 10, -2 }, { 381, 10, -2 }, { -1546, 10, -4 }, { 31546, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { 6671, 10, -4 }, { 23329, 10, -4 }, { 381, 10, -2 }, { 81, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -45369, 10, -4 }, { -431, 10, -2 }, { -34631, 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, aromatic }, aid1 { 3, 3, 4, 4, 6, 7, 7, 8, 8, 9, 10, 12, 13, 14, 15, 16, 17, 20, 20, 22, 23, 24, 24 }, aid2 { 8, 11, 6, 9, 11, 10, 12, 9, 13, 14, 15, 16, 17, 18, 19, 19, 18, 22, 23, 25, 26, 25, 26 } } } } } }, 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 { 58, 10, 1 } }, { 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 4 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C0CC1980632C682C00400A803357354008208002122 00088801267C980C66B2C4B59B94302864D411C8E8079CC8808E20000000000200204000000000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-[(4-methoxyphenyl)methyleneamino]phenyl]-1H-quinoxali n-2-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 "3-[2-[(4-methoxyphenyl)methylideneamino]phenyl]-1H-quinoxa lin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-[(4-methoxyphenyl)methylideneamino]phenyl]-1H- quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-[(4-methoxyphenyl)methylideneamino]phenyl]-1H-quinoxa lin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-[(4-methoxyphenyl)methylideneamino]phenyl]-1H-quinoxa lin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[2-(p-anisylideneamino)phenyl]-1H-quinoxalin-2-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/C22H17N3O2/c1-27-16-12-10-15(11-13-16)14-23-18-7- 3-2-6-17(18)21-22(26)25-20-9-5-4-8-19(20)24-21/h2-14H,1H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IRHYAJQIIKYXDN-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 { 36, 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 "355.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=C(C=C1)C=NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=C(C=C1)C=NC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=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 { 63, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.132076794" } }, count { heavy-atom 27, 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 } } }