PC-Compounds ::= { { id { id cid 56593111 }, 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 }, 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, 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, 1, 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, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 13, 43, 12, 10, 11, 12, 5, 6, 12, 14, 17, 8, 9, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 15, 16, 17, 18, 20, 19, 21, 38, 22, 39, 23, 40, 24, 41, 25, 42, 26, 44, 27, 45, 26, 46, 27, 47, 48, 49 }, order { single, single, double, 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, double, 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 }, conformers { { x { { 30823, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 32733, 10, -4 }, { 45823, 10, -4 }, { 42147, 10, -4 }, { 48025, 10, -4 }, { 32202, 10, -4 }, { 43958, 10, -4 }, { 28135, 10, -4 }, { 29945, 10, -4 }, { 40823, 10, -4 }, { 40823, 10, -4 }, { 40823, 10, -4 }, { 50823, 10, -4 }, { 48913, 10, -4 }, { 49483, 10, -4 }, { 55823, 10, -4 }, { 32163, 10, -4 }, { 55823, 10, -4 }, { 49483, 10, -4 }, { 65823, 10, -4 }, { 32163, 10, -4 }, { 65823, 10, -4 }, { 40823, 10, -4 }, { 70823, 10, -4 }, { 4772, 10, -3 }, { 40438, 10, -4 }, { 53165, 10, -4 }, { 52332, 10, -4 }, { 32635, 10, -4 }, { 26186, 10, -4 }, { 43525, 10, -4 }, { 49974, 10, -4 }, { 22995, 10, -4 }, { 23828, 10, -4 }, { 5481, 10, -3 }, { 54853, 10, -4 }, { 52723, 10, -4 }, { 26794, 10, -4 }, { 52723, 10, -4 }, { 27723, 10, -4 }, { 54853, 10, -4 }, { 68923, 10, -4 }, { 26794, 10, -4 }, { 68923, 10, -4 }, { 40823, 10, -4 }, { 77023, 10, -4 } }, y { { -15442, 10, -4 }, { 16991, 10, -4 }, { 27172, 10, -4 }, { 9946, 10, -4 }, { 435, 10, -4 }, { 9946, 10, -4 }, { 45442, 10, -4 }, { 37352, 10, -4 }, { 44397, 10, -4 }, { 28217, 10, -4 }, { 35262, 10, -4 }, { 18036, 10, -4 }, { -15442, 10, -4 }, { -5442, 10, -4 }, { -25442, 10, -4 }, { -15442, 10, -4 }, { 435, 10, -4 }, { -30442, 10, -4 }, { -24103, 10, -4 }, { -30442, 10, -4 }, { -6782, 10, -4 }, { -40442, 10, -4 }, { -24103, 10, -4 }, { -40442, 10, -4 }, { -6782, 10, -4 }, { -45442, 10, -4 }, { -15442, 10, -4 }, { 4816, 10, -3 }, { 51402, 10, -4 }, { 33885, 10, -4 }, { 41812, 10, -4 }, { 50582, 10, -4 }, { 45897, 10, -4 }, { 22032, 10, -4 }, { 26717, 10, -4 }, { 38729, 10, -4 }, { 30802, 10, -4 }, { -1481, 10, -4 }, { -27342, 10, -4 }, { -29472, 10, -4 }, { -27342, 10, -4 }, { -1413, 10, -4 }, { -10073, 10, -4 }, { -43543, 10, -4 }, { -29472, 10, -4 }, { -43543, 10, -4 }, { -1413, 10, -4 }, { -51642, 10, -4 }, { -15442, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 14, 15, 15, 16, 16, 18, 19, 20, 21, 22, 23, 24, 25 }, aid2 { 5, 6, 14, 17, 17, 18, 20, 19, 21, 22, 23, 24, 25, 26, 27, 26, 27 } } } } } }, 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 { 478, 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 3 }, { 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 8000000000000001D000001E00080800000C4CC19E043D8093000200AA03346750041204042092 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 "[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(1-piperidyl)met hanone" }, { 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]-(1-piperidinyl)m ethanone" }, { 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(diphenyl)methyl]triazol-2-yl]-piperidin-1-ylme thanone" }, { 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(diphenyl)methyl]triazol-2-yl]-piperidin-1-ylme thanone" }, { 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]-piperidi n-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(diphenyl)methyl]triazol-2-yl]-piperidino-metha none" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H22N4O2/c26-20(24-14-8-3-9-15-24)25-22-16-19(2 3-25)21(27,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,27H,3,8-9,14- 15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JANZPYBUCSVYKY-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 { 33, 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 "362.17427596" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.4" }, { 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)(C4=CC=CC=C4)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)(C4=CC=CC=C4)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 "362.17427596" } }, count { heavy-atom 27, 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 } } }