PC-Compounds ::= { { id { id cid 56593114 }, 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 }, 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, 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, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 13, 14, 46, 10, 11, 13, 5, 6, 13, 15, 18, 8, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 19, 21, 20, 22, 41, 23, 42, 24, 43, 25, 44, 26, 45, 27, 47, 28, 48, 27, 49, 28, 50, 51, 52 }, 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, 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, 50, 51, 52 }, conformers { { x { { 2, 10, 0 }, { 30823, 10, -4 }, { 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 }, { 46215, 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 }, { 38503, 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 }, { 51879, 10, -4 }, { 48736, 10, -4 }, { 40551, 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 { { 12423, 10, -4 }, { -2001, 10, -3 }, { 22604, 10, -4 }, { 5378, 10, -4 }, { -4132, 10, -4 }, { 5378, 10, -4 }, { 40875, 10, -4 }, { 32785, 10, -4 }, { 3983, 10, -3 }, { 23649, 10, -4 }, { 30694, 10, -4 }, { 5001, 10, -3 }, { 13468, 10, -4 }, { -2001, 10, -3 }, { -1001, 10, -3 }, { -3001, 10, -3 }, { -2001, 10, -3 }, { -4132, 10, -4 }, { -3501, 10, -3 }, { -1135, 10, -3 }, { -3501, 10, -3 }, { -2867, 10, -3 }, { -4501, 10, -3 }, { -1135, 10, -3 }, { -4501, 10, -3 }, { -2867, 10, -3 }, { -5001, 10, -3 }, { -2001, 10, -3 }, { 45891, 10, -4 }, { 29318, 10, -4 }, { 37244, 10, -4 }, { 46014, 10, -4 }, { 41329, 10, -4 }, { 17464, 10, -4 }, { 22149, 10, -4 }, { 34161, 10, -4 }, { 26234, 10, -4 }, { 47488, 10, -4 }, { 55674, 10, -4 }, { 52532, 10, -4 }, { -6048, 10, -4 }, { -3191, 10, -3 }, { -5981, 10, -4 }, { -3191, 10, -3 }, { -3404, 10, -3 }, { -14641, 10, -4 }, { -4811, 10, -3 }, { -5981, 10, -4 }, { -4811, 10, -3 }, { -3404, 10, -3 }, { -5621, 10, -3 }, { -2001, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 15, 16, 16, 17, 17, 19, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 5, 6, 15, 18, 18, 19, 21, 20, 22, 23, 24, 25, 26, 27, 28, 27, 28 } } } } } }, 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 { 505, 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 8000000000000001D000001E00080800000D4CC19E043F8093000200AA03346750041204042092 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]-(4-methyl-1-pipe ridyl)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]-(4-methyl-1-pipe ridinyl)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 "[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methylpiperid in-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 "[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methylpiperid in-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-methylpiperidin-1-yl)-[4-[oxidanyl(diphenyl)methyl]-1,2 ,3-triazol-2-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]-(4-methylpiperid ino)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/C22H24N4O2/c1-17-12-14-25(15-13-17)21(27)26-23-16 -20(24-26)22(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17,28H,12-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VQFMIRDUJKXFOY-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 { 37, 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 "376.18992602" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(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 "CC1CCN(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 "376.18992602" } }, count { heavy-atom 28, 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 } } }