PC-Compounds ::= { { id { id cid 56593037 }, 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, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 13, 36, 10, 11, 12, 5, 6, 12, 14, 16, 8, 9, 22, 23, 10, 24, 25, 11, 26, 27, 28, 29, 30, 31, 14, 15, 32, 16, 17, 18, 33, 19, 34, 20, 35, 21, 37, 21, 38, 39 }, order { double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 14, bottom 15, below 32, parity any, type tetrahedral } }, 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 { { 51706, 10, -4 }, { 25369, 10, -4 }, { 67529, 10, -4 }, { 53517, 10, -4 }, { 43735, 10, -4 }, { 58517, 10, -4 }, { 8742, 10, -3 }, { 83352, 10, -4 }, { 81542, 10, -4 }, { 73407, 10, -4 }, { 71597, 10, -4 }, { 57584, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 51825, 10, -4 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 9256, 10, -3 }, { 91727, 10, -4 }, { 8292, 10, -3 }, { 89368, 10, -4 }, { 87114, 10, -4 }, { 79833, 10, -4 }, { 67834, 10, -4 }, { 75116, 10, -4 }, { 72029, 10, -4 }, { 65581, 10, -4 }, { 3403, 10, -3 }, { 53114, 10, -4 }, { 2, 10, 0 }, { 48059, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 48059, 10, -4 }, { 3403, 10, -3 } }, y { { 30557, 10, -4 }, { 1307, 10, -4 }, { 23512, 10, -4 }, { 13331, 10, -4 }, { 11252, 10, -4 }, { 4671, 10, -4 }, { 25603, 10, -4 }, { 16467, 10, -4 }, { 33693, 10, -4 }, { 15422, 10, -4 }, { 32648, 10, -4 }, { 22467, 10, -4 }, { -3693, 10, -4 }, { 1307, 10, -4 }, { -13693, 10, -4 }, { -276, 10, -3 }, { -18693, 10, -4 }, { -18693, 10, -4 }, { -28693, 10, -4 }, { -28693, 10, -4 }, { -33693, 10, -4 }, { 22136, 10, -4 }, { 30063, 10, -4 }, { 10282, 10, -4 }, { 14967, 10, -4 }, { 36411, 10, -4 }, { 39653, 10, -4 }, { 12704, 10, -4 }, { 9462, 10, -4 }, { 38832, 10, -4 }, { 34148, 10, -4 }, { 2507, 10, -4 }, { -8825, 10, -4 }, { -15593, 10, -4 }, { -15593, 10, -4 }, { -1793, 10, -4 }, { -31793, 10, -4 }, { -31793, 10, -4 }, { -39893, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 13, 14, 15, 15, 17, 18, 19, 20 }, aid2 { 5, 6, 14, 16, 2, 16, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 354, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 "2021.05.07" }, value binary '00000371E073B0000000000000000000000000000001600000003C40 0000000000000001C000001E00080800000C1CE19E063D8093000200AA03346750041204042092 001E98003878888A762280911184700026CE0388D80790C0A00E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[hydroxy(phenyl)methyl]triazol-2-yl]-(1-piperidyl)metha none" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[hydroxy(phenyl)methyl]-2-triazolyl]-(1-piperidinyl)met hanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[hydroxy(phenyl)methyl]triazol-2-yl]-piperidin-1-ylmeth anone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[hydroxy(phenyl)methyl]triazol-2-yl]-piperidin-1-ylmeth anone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[oxidanyl(phenyl)methyl]-1,2,3-triazol-2-yl]-piperidin- 1-yl-methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[hydroxy(phenyl)methyl]triazol-2-yl]-piperidino-methano ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H18N4O2/c20-14(12-7-3-1-4-8-12)13-11-16-19(17- 13)15(21)18-9-5-2-6-10-18/h1,3-4,7-8,11,14,20H,2,5-6,9-10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QMTQTOAFKDDLAT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "286.14297583" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H18N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 712, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.14297583" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }