PC-Compound ::= { id { id cid 53299662 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 3, 8, 13, 5, 35, 5, 13, 14, 16, 15, 17, 9, 10, 26, 11, 27, 28, 12, 29, 30, 12, 31, 32, 33, 34, 14, 15, 17, 19, 21, 19, 20, 22, 36, 21, 23, 37, 24, 38, 25, 39, 25, 40, 41 }, order { double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 2, lbottom 4, right 14, rtop 15, rbottom 6, parity opposite, type planar } }, 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 }, conformers { { x { { 78287, 10, -4 }, { 91113, 10, -4 }, { 97775, 10, -4 }, { 82968, 10, -4 }, { 92742, 10, -4 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 97833, 10, -4 }, { 107774, 10, -4 }, { 95792, 10, -4 }, { 111876, 10, -4 }, { 104471, 10, -4 }, { 81962, 10, -4 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 9185, 10, -3 }, { 113663, 10, -4 }, { 106461, 10, -4 }, { 89888, 10, -4 }, { 93292, 10, -4 }, { 11554, 10, -3 }, { 117234, 10, -4 }, { 100846, 10, -4 }, { 109094, 10, -4 }, { 103944, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -17065, 10, -4 }, { 3032, 10, -4 }, { 10489, 10, -4 }, { 17013, 10, -4 }, { 1913, 10, -3 }, { 7169, 10, -4 }, { -13524, 10, -4 }, { -4374, 10, -4 }, { -329, 10, -3 }, { -14163, 10, -4 }, { -1241, 10, -3 }, { -1913, 10, -3 }, { 7064, 10, -4 }, { 2031, 10, -4 }, { -8386, 10, -4 }, { 1822, 10, -4 }, { -8178, 10, -4 }, { 1822, 10, -4 }, { 6822, 10, -4 }, { -8178, 10, -4 }, { -13178, 10, -4 }, { 7169, 10, -4 }, { -13524, 10, -4 }, { 2031, 10, -4 }, { -8386, 10, -4 }, { -6002, 10, -4 }, { -1352, 10, -4 }, { 2769, 10, -4 }, { -1227, 10, -3 }, { -19837, 10, -4 }, { -17412, 10, -4 }, { -9289, 10, -4 }, { -2416, 10, -3 }, { -23261, 10, -4 }, { 9865, 10, -4 }, { 13022, 10, -4 }, { -19378, 10, -4 }, { 13369, 10, -4 }, { -19724, 10, -4 }, { 5151, 10, -4 }, { -11506, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 18, 18, 20, 20, 22, 23, 24 }, aid2 { 17, 19, 21, 19, 20, 22, 21, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 906, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07BA000000000000000000000000000000182000000204080 000000000000800000001E00180000000C28C18004010002020000AA0325725400800000200000 1C2800B80058884002008100040000008002088042100000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxal in-3-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)-3-benzo[g]quino xalinone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxal in-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2Z)-2-(1-cyclopentyl-2H-1,2,3,4-tetrazol-5-ylidene)benzo[g] quinoxalin-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2Z)-2-(1-cyclopentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxal in-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C18H16N6O/c25-18-16(17-21-22-23-24(17)13-7-3-4-8-13 )19-14-9-11-5-1-2-6-12(11)10-15(14)20-18/h1-2,5-6,9-10,13H,3-4,7-8H2,(H,21,23) /b17-16+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "DTFOWJUAEDMXTR-WUKNDPDISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 332138559, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C18H16N6O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 33235924, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC(C1)N2C(=C3C(=O)N=C4C=C5C=CC=CC5=CC4=N3)N=NN2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC(C1)N2/C(=C/3\C(=O)N=C4C=C5C=CC=CC5=CC4=N3)/N=NN2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 818, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 332138559, 10, -6 } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }