PC-Compound ::= { id { id cid 783935 }, 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 }, element { n, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 2, 3, 7, 5, 6, 11, 34, 35, 6, 10, 12, 14, 15, 10, 11, 18, 13, 16, 17, 20, 12, 21, 19, 22, 23, 16, 24, 17, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 66648, 10, -4 }, { 60812, 10, -4 }, { 60812, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 76648, 10, -4 }, { 3403, 10, -3 }, { 96648, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 106648, 10, -4 }, { 81648, 10, -4 }, { 81648, 10, -4 }, { 91648, 10, -4 }, { 91648, 10, -4 }, { 25369, 10, -4 }, { 111648, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 112474, 10, -4 }, { 105572, 10, -4 }, { 78548, 10, -4 }, { 78548, 10, -4 }, { 94748, 10, -4 }, { 94748, 10, -4 }, { 22269, 10, -4 }, { 2, 10, 0 }, { 28469, 10, -4 }, { 106279, 10, -4 }, { 114748, 10, -4 }, { 117018, 10, -4 }, { 25369, 10, -4 }, { 2, 10, 0 } }, y { { -31, 10, -2 }, { -11147, 10, -4 }, { 4947, 10, -4 }, { 69, 10, -2 }, { -81, 10, -2 }, { 19, 10, -2 }, { -31, 10, -2 }, { -81, 10, -2 }, { -31, 10, -2 }, { -131, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { -31, 10, -2 }, { -1176, 10, -3 }, { 556, 10, -3 }, { -1176, 10, -3 }, { 556, 10, -3 }, { -131, 10, -2 }, { -1176, 10, -3 }, { -193, 10, -2 }, { 131, 10, -2 }, { -979, 10, -4 }, { 3006, 10, -4 }, { -1713, 10, -3 }, { 1093, 10, -3 }, { -1713, 10, -3 }, { 1093, 10, -3 }, { -7731, 10, -4 }, { -162, 10, -2 }, { -18469, 10, -4 }, { -1486, 10, -3 }, { -1713, 10, -3 }, { -866, 10, -3 }, { 131, 10, -2 }, { 38, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 3, 5, 5, 6, 7, 7, 8, 8, 9, 9, 11, 14, 15 }, aid2 { 2, 3, 5, 6, 6, 10, 12, 14, 15, 10, 11, 16, 17, 12, 16, 17 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 301, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E0738000000000000000000000000000000160000000306000 00000000005801F400001C00180000000C08811E0032C0B0400000A20324624000920404201200 1898203074980860A280D1D180240060980008C8071080800E0800804004020020100100800804 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-ethylphenyl)-6-methyl-benzotriazol-5-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-ethylphenyl)-6-methyl-5-benzotriazolamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-ethylphenyl)-6-methylbenzotriazol-5-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-ethylphenyl)-6-methyl-benzotriazol-5-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-(4-ethylphenyl)-6-methyl-benzotriazol-5-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C15H16N4/c1-3-11-4-6-12(7-5-11)19-17-14-8-10(2)13(1 6)9-15(14)18-19/h4-9H,3,16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "SNNHVUDPIOPIPM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 252137497, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H16N4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 25231434, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)N)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC1=CC=C(C=C1)N2N=C3C=C(C(=CC3=N2)N)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 567, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 252137497, 10, -6 } } }, 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 2 } }