PC-Compounds ::= { { id { id cid 57519635 }, 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, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 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 { 13, 17, 52, 7, 11, 13, 5, 6, 13, 18, 19, 8, 12, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 42, 43, 14, 44, 45, 15, 16, 22, 46, 23, 47, 18, 20, 21, 19, 48, 25, 27, 26, 28, 24, 49, 24, 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, single, double, single, double, single, double, single, single, 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 3, top 8, 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 { { 54641, 10, -4 }, { 7772, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 73007, 10, -4 }, { 81097, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 86856, 10, -4 }, { 82788, 10, -4 }, { 87788, 10, -4 }, { 90923, 10, -4 }, { 95991, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 85045, 10, -4 }, { 104081, 10, -4 }, { 100868, 10, -4 }, { 97036, 10, -4 }, { 89113, 10, -4 }, { 113217, 10, -4 }, { 104936, 10, -4 }, { 106172, 10, -4 }, { 99058, 10, -4 }, { 114262, 10, -4 }, { 54641, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 93954, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 77072, 10, -4 }, { 78879, 10, -4 }, { 103433, 10, -4 }, { 104513, 10, -4 }, { 9202, 10, -3 }, { 85468, 10, -4 }, { 118233, 10, -4 }, { 111102, 10, -4 }, { 10682, 10, -3 }, { 10158, 10, -3 }, { 119926, 10, -4 } }, y { { 6783, 10, -4 }, { -18444, 10, -4 }, { 21783, 10, -4 }, { 6783, 10, -4 }, { -3162, 10, -4 }, { 1085, 10, -3 }, { 26783, 10, -4 }, { 36783, 10, -4 }, { 41783, 10, -4 }, { 36783, 10, -4 }, { 26783, 10, -4 }, { 21783, 10, -4 }, { 11783, 10, -4 }, { 26783, 10, -4 }, { 21783, 10, -4 }, { 36783, 10, -4 }, { -14377, 10, -4 }, { -5241, 10, -4 }, { 3419, 10, -4 }, { -23512, 10, -4 }, { -10309, 10, -4 }, { 26783, 10, -4 }, { 41783, 10, -4 }, { 36783, 10, -4 }, { -31602, 10, -4 }, { -16187, 10, -4 }, { -24558, 10, -4 }, { -364, 10, -4 }, { -40738, 10, -4 }, { -1212, 10, -3 }, { -33693, 10, -4 }, { 3703, 10, -4 }, { -41783, 10, -4 }, { -2175, 10, -4 }, { 20583, 10, -4 }, { 42609, 10, -4 }, { 35706, 10, -4 }, { 46532, 10, -4 }, { 46532, 10, -4 }, { 35706, 10, -4 }, { 42609, 10, -4 }, { 20957, 10, -4 }, { 2786, 10, -3 }, { 17034, 10, -4 }, { 17034, 10, -4 }, { 15583, 10, -4 }, { 39883, 10, -4 }, { 4067, 10, -4 }, { 23683, 10, -4 }, { 47983, 10, -4 }, { 39883, 10, -4 }, { -2461, 10, -3 }, { -30954, 10, -4 }, { -22353, 10, -4 }, { -19542, 10, -4 }, { 328, 10, -3 }, { -45754, 10, -4 }, { -15764, 10, -4 }, { -34341, 10, -4 }, { 9869, 10, -4 }, { -47447, 10, -4 }, { 347, 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, 14, 14, 15, 16, 18, 20, 20, 21, 21, 22, 23, 25, 26, 27, 28, 29, 30, 31, 32 }, aid2 { 5, 6, 18, 19, 12, 15, 16, 22, 23, 19, 25, 27, 26, 28, 24, 24, 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 C100000000000001D400001E00080800000C6CC19E043D8093000200AA03346750041204042092 001E98003878888A662280911184700026CE0388D80790C0E00E80000000000000000000000000 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 "(2-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 "2021.05.07" }, value sval "[4-[hydroxy(diphenyl)methyl]-2-triazolyl]-[2-(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 "(2-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 "2021.05.07" }, value sval "(2-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 "2021.05.07" }, value sval "[4-[oxidanyl(diphenyl)methyl]-1,2,3-triazol-2-yl]-[2-(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 "(2-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 "2021.05.07" }, value sval "InChI=1S/C28H28N4O2/c33-27(31-19-11-10-18-25(31)20-22-12-4 -1-5-13-22)32-29-21-26(30-32)28(34,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12 -17,21,25,34H,10-11,18-20H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KANSLBHUOUYNNX-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 { 53, 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 "C1CCN(C(C1)CC2=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 "2021.05.07" }, value sval "C1CCN(C(C1)CC2=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 "2021.05.07" }, 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 } } }