PC-Compounds ::= { { id { id cid 46937238 }, 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, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 14, 17, 52, 9, 11, 14, 5, 14, 18, 6, 19, 8, 9, 12, 35, 10, 36, 37, 38, 39, 11, 40, 41, 42, 43, 13, 44, 45, 15, 16, 20, 46, 21, 47, 19, 22, 23, 19, 48, 24, 49, 24, 50, 25, 27, 26, 28, 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, single, 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, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 35, 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, 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 { { 3732, 10, -3 }, { 604, 10, -2 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63776, 10, -4 }, { 70468, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 69535, 10, -4 }, { 55686, 10, -4 }, { 65468, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 73602, 10, -4 }, { 78671, 10, -4 }, { 2866, 10, -3 }, { 67725, 10, -4 }, { 86761, 10, -4 }, { 83548, 10, -4 }, { 79716, 10, -4 }, { 71792, 10, -4 }, { 95896, 10, -4 }, { 87615, 10, -4 }, { 88851, 10, -4 }, { 81737, 10, -4 }, { 96942, 10, -4 }, { 3732, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 51079, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 59752, 10, -4 }, { 61559, 10, -4 }, { 86113, 10, -4 }, { 87192, 10, -4 }, { 747, 10, -2 }, { 68148, 10, -4 }, { 100912, 10, -4 }, { 93781, 10, -4 }, { 89499, 10, -4 }, { 84259, 10, -4 }, { 102605, 10, -4 } }, y { { -8217, 10, -4 }, { -33444, 10, -4 }, { 6783, 10, -4 }, { -8217, 10, -4 }, { -415, 10, -3 }, { -11581, 10, -4 }, { 21783, 10, -4 }, { 26783, 10, -4 }, { 11783, 10, -4 }, { 21783, 10, -4 }, { 11783, 10, -4 }, { 26783, 10, -4 }, { 36783, 10, -4 }, { -3217, 10, -4 }, { 41783, 10, -4 }, { 41783, 10, -4 }, { -29377, 10, -4 }, { -18162, 10, -4 }, { -20241, 10, -4 }, { 51783, 10, -4 }, { 51783, 10, -4 }, { -38512, 10, -4 }, { -25309, 10, -4 }, { 56783, 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 }, { 27983, 10, -4 }, { 31533, 10, -4 }, { 31533, 10, -4 }, { 1286, 10, -3 }, { 5957, 10, -4 }, { 20706, 10, -4 }, { 27609, 10, -4 }, { 5957, 10, -4 }, { 1286, 10, -3 }, { 2786, 10, -3 }, { 20957, 10, -4 }, { 38683, 10, -4 }, { 38683, 10, -4 }, { -22311, 10, -4 }, { 54883, 10, -4 }, { 54883, 10, -4 }, { 62983, 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, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 7, 13, 13, 15, 16, 18, 20, 21, 22, 22, 23, 23, 25, 26, 27, 28, 29, 30, 31, 32 }, aid2 { 5, 18, 6, 19, 12, 15, 16, 20, 21, 19, 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 "2021.05.07" }, 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 { 637, 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 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001600000003C60 C100000000000001D400001E00080800000D4CC19E043D8093080200AA03346754040204043192 001E98003878888A6622C091119470002EC603C8D82790C0E00E80000000000000000000000000 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 "(3-benzyl-1-piperidyl)-[4-[hydroxy(diphenyl)methyl]triazol -1-yl]methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[hydroxy(diphenyl)methyl]-1-triazolyl]-[3-(phenylmethyl )-1-piperidinyl]methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3-benzylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triaz ol-1-yl]methanone" }, { 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 "(3-benzylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triaz ol-1-yl]methanone" }, { 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(diphenyl)methyl]-1,2,3-triazol-1-yl]-[3-(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 "2021.05.07" }, value sval "(3-benzylpiperidino)-[4-[hydroxy(diphenyl)methyl]triazol-1 -yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H28N4O2/c33-27(31-18-10-13-23(20-31)19-22-11-4 -1-5-12-22)32-21-26(29-30-32)28(34,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,11 -12,14-17,21,23,34H,10,13,18-20H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XIMSDQBWUCAAJS-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 { 46, 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 "452.22122615" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H28N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)N2C=C(N=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CC 5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)N2C=C(N=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CC 5=CC=CC=C5" }, { 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 "452.22122615" } }, count { heavy-atom 34, 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 } } }