PC-Compounds ::= { { id { id cid 56593116 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, 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, 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, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 14, 17, 52, 10, 11, 14, 5, 6, 14, 18, 23, 8, 9, 12, 35, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 13, 44, 45, 15, 16, 19, 46, 20, 47, 18, 21, 22, 23, 24, 48, 24, 49, 25, 27, 26, 28, 50, 51, 29, 53, 30, 54, 31, 55, 32, 56, 33, 57, 34, 58, 33, 59, 34, 60, 61, 62 }, 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, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 79621, 10, -4 }, { 56542, 10, -4 }, { 70961, 10, -4 }, { 623, 10, -2 }, { 61255, 10, -4 }, { 53165, 10, -4 }, { 70961, 10, -4 }, { 623, 10, -2 }, { 79621, 10, -4 }, { 623, 10, -2 }, { 79621, 10, -4 }, { 70961, 10, -4 }, { 79621, 10, -4 }, { 70961, 10, -4 }, { 79621, 10, -4 }, { 88281, 10, -4 }, { 47406, 10, -4 }, { 51474, 10, -4 }, { 88281, 10, -4 }, { 96942, 10, -4 }, { 43339, 10, -4 }, { 38271, 10, -4 }, { 46474, 10, -4 }, { 96942, 10, -4 }, { 49217, 10, -4 }, { 30181, 10, -4 }, { 33394, 10, -4 }, { 37226, 10, -4 }, { 4515, 10, -3 }, { 21045, 10, -4 }, { 29326, 10, -4 }, { 2809, 10, -3 }, { 35204, 10, -4 }, { 2, 10, 0 }, { 7633, 10, -3 }, { 6018, 10, -3 }, { 56195, 10, -4 }, { 85727, 10, -4 }, { 81741, 10, -4 }, { 56195, 10, -4 }, { 6018, 10, -3 }, { 81741, 10, -4 }, { 85727, 10, -4 }, { 6884, 10, -3 }, { 64855, 10, -4 }, { 74252, 10, -4 }, { 88281, 10, -4 }, { 88281, 10, -4 }, { 102311, 10, -4 }, { 40308, 10, -4 }, { 102311, 10, -4 }, { 5719, 10, -3 }, { 55383, 10, -4 }, { 30829, 10, -4 }, { 2975, 10, -3 }, { 42242, 10, -4 }, { 48794, 10, -4 }, { 16029, 10, -4 }, { 2316, 10, -3 }, { 27442, 10, -4 }, { 32682, 10, -4 }, { 14336, 10, -4 } }, y { { -8217, 10, -4 }, { -33444, 10, -4 }, { 6783, 10, -4 }, { -8217, 10, -4 }, { -18162, 10, -4 }, { -415, 10, -3 }, { 26783, 10, -4 }, { 21783, 10, -4 }, { 21783, 10, -4 }, { 11783, 10, -4 }, { 11783, 10, -4 }, { 36783, 10, -4 }, { 41783, 10, -4 }, { -3217, 10, -4 }, { 51783, 10, -4 }, { 36783, 10, -4 }, { -29377, 10, -4 }, { -20241, 10, -4 }, { 56783, 10, -4 }, { 41783, 10, -4 }, { -38512, 10, -4 }, { -25309, 10, -4 }, { -11581, 10, -4 }, { 51783, 10, -4 }, { -46602, 10, -4 }, { -31187, 10, -4 }, { -39558, 10, -4 }, { -15364, 10, -4 }, { -55738, 10, -4 }, { -2712, 10, -3 }, { -48693, 10, -4 }, { -11297, 10, -4 }, { -56783, 10, -4 }, { -17175, 10, -4 }, { 29883, 10, -4 }, { 27609, 10, -4 }, { 20706, 10, -4 }, { 20706, 10, -4 }, { 27609, 10, -4 }, { 1286, 10, -3 }, { 5957, 10, -4 }, { 5957, 10, -4 }, { 1286, 10, -3 }, { 42609, 10, -4 }, { 35706, 10, -4 }, { 54883, 10, -4 }, { 30583, 10, -4 }, { 62983, 10, -4 }, { 38683, 10, -4 }, { -10933, 10, -4 }, { 54883, 10, -4 }, { -3961, 10, -3 }, { -45954, 10, -4 }, { -37353, 10, -4 }, { -34542, 10, -4 }, { -1172, 10, -3 }, { -60754, 10, -4 }, { -30764, 10, -4 }, { -49341, 10, -4 }, { -5131, 10, -4 }, { -62447, 10, -4 }, { -14653, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 13, 13, 15, 16, 18, 19, 20, 21, 21, 22, 22, 25, 26, 27, 28, 29, 30, 31, 32 }, aid2 { 5, 6, 18, 23, 15, 16, 19, 20, 23, 24, 24, 25, 27, 26, 28, 29, 30, 31, 32, 33, 34, 33, 34 } } } } } }, 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 { 629, 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 1 }, { 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 5 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C60 C100000000000001D400001E00080800000D4CC19E043D8093000200AA03346750041204042092 001E98003878888A662280911184700026CE0388D80790C0E00E80000000000000000000000000 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 "(4-benzyl-1-piperidyl)-[4-[hydroxy(diphenyl)methyl]triazol -2-yl]methanone" }, { 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 "[4-[hydroxy(diphenyl)methyl]-2-triazolyl]-[4-(phenylmethyl )-1-piperidinyl]methanone" }, { 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 "(4-benzylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triaz ol-2-yl]methanone" }, { 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 "(4-benzylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triaz ol-2-yl]methanone" }, { 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 "[4-[oxidanyl(diphenyl)methyl]-1,2,3-triazol-2-yl]-[4-(phen ylmethyl)piperidin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-benzylpiperidino)-[4-[hydroxy(diphenyl)methyl]triazol-2 -yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H28N4O2/c33-27(31-18-16-23(17-19-31)20-22-10-4 -1-5-11-22)32-29-21-26(30-32)28(34,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,2 1,23,34H,16-20H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KBANKFKGVFUZGO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 52, 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 "452.22122615" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H28N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1CC2=CC=CC=C2)C(=O)N3N=CC(=N3)C(C4=CC=CC=C4)(C5=CC =CC=C5)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1CC2=CC=CC=C2)C(=O)N3N=CC(=N3)C(C4=CC=CC=C4)(C5=CC =CC=C5)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 712, 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 "452.22122615" } }, count { heavy-atom 34, 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 -1 } } }