PC-Compounds ::= { { id { id cid 5759184 }, 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 { o, n, n, n, n, 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, 4, 4, 5, 5, 6, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19 }, aid2 { 7, 3, 11, 14, 17, 14, 17, 18, 19, 7, 8, 9, 10, 11, 20, 21, 22, 23, 24, 25, 26, 27, 28, 12, 13, 29, 15, 16, 30, 18, 31, 19, 32, 33, 34, 35 }, order { double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 7, right 12, rtop 13, rbottom 29, parity same, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 55116, 10, -4 }, { 56808, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 47026, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 61808, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 23291, 10, -4 }, { 42419, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 67974, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 } }, y { { 2067, 10, -3 }, { 67, 10, -3 }, { 4737, 10, -4 }, { -11354, 10, -4 }, { -2933, 10, -3 }, { 2067, 10, -3 }, { 1567, 10, -3 }, { 2567, 10, -3 }, { 2933, 10, -3 }, { 1201, 10, -3 }, { 567, 10, -3 }, { 67, 10, -3 }, { -933, 10, -3 }, { -9275, 10, -4 }, { -1433, 10, -3 }, { -1433, 10, -3 }, { -2694, 10, -4 }, { -2433, 10, -3 }, { -2433, 10, -3 }, { 31039, 10, -4 }, { 2877, 10, -3 }, { 203, 10, -2 }, { 2623, 10, -3 }, { 347, 10, -2 }, { 3243, 10, -3 }, { 1511, 10, -3 }, { 664, 10, -3 }, { 891, 10, -3 }, { 377, 10, -3 }, { -13424, 10, -4 }, { -1123, 10, -3 }, { -1123, 10, -3 }, { -2046, 10, -4 }, { -2743, 10, -3 }, { -2743, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 4, 4, 5, 5, 13, 13, 15, 16 }, aid2 { 3, 14, 17, 14, 17, 18, 19, 15, 16, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 353, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E073A0000000000000000000000000000001600000002C00 0000000000000001E000001E00080000000E0CC19A043F9096081000AA02B477640092802B3182 A01DD821B864D8882862C099B1842008688002C8C9861000000B00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-4,4-dimethyl-1-(4-pyridyl)-2-(1,2,4-triazol-1-yl)pent- 1-en-3-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)-1-p enten-3-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1- yl)pent-1-en-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)pent -1-en-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-4,4-dimethyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)pent -1-en-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(Z)-4,4-dimethyl-1-(4-pyridyl)-2-(1,2,4-triazol-1-yl)pent- 1-en-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H16N4O/c1-14(2,3)13(19)12(18-10-16-9-17-18)8-1 1-4-6-15-7-5-11/h4-10H,1-3H3/b12-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RWGVZBKPILHLAJ-WQLSENKSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "256.13241115" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H16N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "256.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C(=O)C(=CC1=CC=NC=C1)N2C=NC=N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)C(=O)/C(=C/C1=CC=NC=C1)/N2C=NC=N2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 607, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "256.13241115" } }, count { heavy-atom 19, 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 -1 } } }