PC-Compounds ::= { { id { id cid 56593117 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41 }, aid2 { 9, 51, 16, 28, 63, 12, 13, 16, 6, 7, 16, 27, 29, 9, 10, 11, 42, 14, 15, 12, 43, 44, 13, 45, 46, 47, 48, 49, 50, 17, 19, 18, 20, 21, 52, 22, 53, 23, 54, 24, 55, 25, 56, 26, 57, 25, 58, 26, 59, 60, 61, 28, 29, 30, 31, 62, 32, 34, 33, 35, 36, 64, 37, 65, 38, 66, 39, 67, 40, 68, 41, 69, 40, 70, 41, 71, 72, 73 }, order { single, single, 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, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 74268, 10, -4 }, { 92928, 10, -4 }, { 50881, 10, -4 }, { 84268, 10, -4 }, { 75608, 10, -4 }, { 66472, 10, -4 }, { 74562, 10, -4 }, { 84268, 10, -4 }, { 84268, 10, -4 }, { 92928, 10, -4 }, { 75608, 10, -4 }, { 92928, 10, -4 }, { 75608, 10, -4 }, { 84268, 10, -4 }, { 94268, 10, -4 }, { 84268, 10, -4 }, { 92928, 10, -4 }, { 99268, 10, -4 }, { 75608, 10, -4 }, { 99268, 10, -4 }, { 92928, 10, -4 }, { 109268, 10, -4 }, { 75608, 10, -4 }, { 109268, 10, -4 }, { 84268, 10, -4 }, { 114268, 10, -4 }, { 59781, 10, -4 }, { 49836, 10, -4 }, { 64781, 10, -4 }, { 3989, 10, -3 }, { 4879, 10, -3 }, { 35823, 10, -4 }, { 39655, 10, -4 }, { 34013, 10, -4 }, { 5688, 10, -3 }, { 25878, 10, -4 }, { 3861, 10, -3 }, { 24067, 10, -4 }, { 55835, 10, -4 }, { 2, 10, 0 }, { 467, 10, -2 }, { 89637, 10, -4 }, { 99034, 10, -4 }, { 95049, 10, -4 }, { 73487, 10, -4 }, { 69502, 10, -4 }, { 95049, 10, -4 }, { 99034, 10, -4 }, { 69502, 10, -4 }, { 73487, 10, -4 }, { 71168, 10, -4 }, { 98298, 10, -4 }, { 96168, 10, -4 }, { 70238, 10, -4 }, { 96168, 10, -4 }, { 98298, 10, -4 }, { 112368, 10, -4 }, { 70238, 10, -4 }, { 112368, 10, -4 }, { 84268, 10, -4 }, { 120468, 10, -4 }, { 62259, 10, -4 }, { 45865, 10, -4 }, { 39467, 10, -4 }, { 34639, 10, -4 }, { 36534, 10, -4 }, { 62544, 10, -4 }, { 23356, 10, -4 }, { 32946, 10, -4 }, { 20423, 10, -4 }, { 60851, 10, -4 }, { 13834, 10, -4 }, { 46052, 10, -4 } }, y { { 23577, 10, -4 }, { -21423, 10, -4 }, { -13796, 10, -4 }, { -6423, 10, -4 }, { -21423, 10, -4 }, { -17355, 10, -4 }, { -31368, 10, -4 }, { 13577, 10, -4 }, { 23577, 10, -4 }, { 8577, 10, -4 }, { 8577, 10, -4 }, { -1423, 10, -4 }, { -1423, 10, -4 }, { 33577, 10, -4 }, { 23577, 10, -4 }, { -16423, 10, -4 }, { 38577, 10, -4 }, { 14917, 10, -4 }, { 38577, 10, -4 }, { 32238, 10, -4 }, { 48577, 10, -4 }, { 14917, 10, -4 }, { 48577, 10, -4 }, { 32238, 10, -4 }, { 53577, 10, -4 }, { 23577, 10, -4 }, { -24787, 10, -4 }, { -23742, 10, -4 }, { -33447, 10, -4 }, { -22696, 10, -4 }, { -33687, 10, -4 }, { -13561, 10, -4 }, { -37754, 10, -4 }, { -30786, 10, -4 }, { -39565, 10, -4 }, { -12516, 10, -4 }, { -47699, 10, -4 }, { -29741, 10, -4 }, { -4951, 10, -3 }, { -20606, 10, -4 }, { -53577, 10, -4 }, { 16677, 10, -4 }, { 7501, 10, -4 }, { 14403, 10, -4 }, { 14403, 10, -4 }, { 7501, 10, -4 }, { -7249, 10, -4 }, { -346, 10, -4 }, { -346, 10, -4 }, { -7249, 10, -4 }, { 28947, 10, -4 }, { 35477, 10, -4 }, { 9548, 10, -4 }, { 35477, 10, -4 }, { 37607, 10, -4 }, { 51677, 10, -4 }, { 9548, 10, -4 }, { 51677, 10, -4 }, { 37607, 10, -4 }, { 59777, 10, -4 }, { 23577, 10, -4 }, { -39111, 10, -4 }, { -10152, 10, -4 }, { -8545, 10, -4 }, { -3411, 10, -3 }, { -3645, 10, -3 }, { -37043, 10, -4 }, { -6852, 10, -4 }, { -50221, 10, -4 }, { -34757, 10, -4 }, { -53154, 10, -4 }, { -19958, 10, -4 }, { -59743, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 14, 14, 15, 15, 17, 18, 19, 20, 21, 22, 23, 24, 27, 30, 30, 31, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, aid2 { 6, 7, 27, 29, 17, 19, 18, 20, 21, 22, 23, 24, 25, 26, 25, 26, 29, 32, 34, 33, 35, 36, 37, 38, 39, 40, 41, 40, 41 } } } } } }, 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 { 801, 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 5 }, { 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 2 }, { 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 6 }, { 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 '00000371F07FB0000000000000000000000000000001600000003C60 C182000000000001D400001E00080800000D4CC19E043D8093000200AA03346750041204042092 001E98003878888A662280911184700026CE0388D807B0C0E00E80000000000000000000000000 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-[hydroxy(diphenyl)methyl]-1-piperidyl]-[4-[hydroxy(diph enyl)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]-1-piperidinyl]-[4-[hydroxy(di phenyl)methyl]-2-triazolyl]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-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[4-[hydroxy(di phenyl)methyl]triazol-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-[hydroxy(diphenyl)methyl]piperidin-1-yl]-[4-[hydroxy(di phenyl)methyl]triazol-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]piperidin-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 "2021.10.14" }, value sval "[4-[hydroxy(diphenyl)methyl]piperidino]-[4-[hydroxy(diphen yl)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/C34H32N4O3/c39-32(38-35-25-31(36-38)34(41,28-17-9 -3-10-18-28)29-19-11-4-12-20-29)37-23-21-30(22-24-37)33(40,26-13-5-1-6-14-26)2 7-15-7-2-8-16-27/h1-20,25,30,40-41H,21-24H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OGLIKBCTFCXZEE-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 { 55, 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 "544.24744090" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H32N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "544.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)N4N=CC(=N4)C(C5 =CC=CC=C5)(C6=CC=CC=C6)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(CCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)N4N=CC(=N4)C(C5 =CC=CC=C5)(C6=CC=CC=C6)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 { 915, 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 "544.24744090" } }, count { heavy-atom 41, 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 } } }