PC-Compound ::= { id { id cid 53377447 }, 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 }, element { o, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 8, 9, 30, 12, 17, 16, 18, 35, 6, 7, 8, 23, 7, 24, 25, 26, 27, 28, 29, 10, 11, 12, 13, 14, 31, 16, 15, 32, 15, 33, 34, 18, 19, 20, 21, 36, 22, 37, 22, 38, 39 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 56246, 10, -4 }, { 65718, 10, -4 }, { 70467, 10, -4 }, { 6439, 10, -3 }, { 54892, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 54641, 10, -4 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 } }, y { { -2623, 10, -3 }, { 877, 10, -3 }, { -623, 10, -3 }, { -2623, 10, -3 }, { 2377, 10, -3 }, { 2377, 10, -3 }, { 3243, 10, -3 }, { 1877, 10, -3 }, { 377, 10, -3 }, { -623, 10, -3 }, { 877, 10, -3 }, { -1123, 10, -3 }, { -1123, 10, -3 }, { 377, 10, -3 }, { -623, 10, -3 }, { -2123, 10, -3 }, { -1123, 10, -3 }, { -2123, 10, -3 }, { -5884, 10, -4 }, { -26577, 10, -4 }, { -11022, 10, -4 }, { -21438, 10, -4 }, { 17781, 10, -4 }, { 17664, 10, -4 }, { 2589, 10, -3 }, { 36415, 10, -4 }, { 36415, 10, -4 }, { 24596, 10, -4 }, { 17693, 10, -4 }, { 567, 10, -3 }, { 1497, 10, -3 }, { -1743, 10, -3 }, { 687, 10, -3 }, { -933, 10, -3 }, { -3243, 10, -3 }, { 316, 10, -4 }, { -32776, 10, -4 }, { -7901, 10, -4 }, { -24559, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 9, 9, 10, 11, 12, 13, 14, 17, 17, 18, 19, 20, 21 }, aid2 { 12, 17, 16, 18, 10, 11, 13, 14, 16, 15, 15, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 457, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B2000000000000000000000001800000000000000306080 000000000000814000001E00100000000D08C1980430C082C00000A80325725400820000210200 0888812874980860B2C09591942008609400C8C8071C88808E0000000000020020000000000004 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[2-(cyclopropylmethylamino)phenyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[2-(cyclopropylmethylamino)phenyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[2-(cyclopropylmethylamino)phenyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[2-(cyclopropylmethylamino)phenyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-[2-(cyclopropylmethylamino)phenyl]-1H-quinoxalin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C18H17N3O/c22-18-17(20-15-7-3-4-8-16(15)21-18)13-5- 1-2-6-14(13)19-11-12-9-10-12/h1-8,12,19H,9-11H2,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "KNTBINOEINFSHS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 291137162, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C18H17N3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 29134708, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CC1CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CC1CNC2=CC=CC=C2C3=NC4=CC=CC=C4NC3=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 535, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 291137162, 10, -6 } } }, 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 8 } }