PC-Compounds ::= { { id { id cid 60159560 }, 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 }, 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, 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, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 7, 13, 14, 29, 30, 10, 12, 14, 13, 15, 14, 16, 40, 15, 9, 10, 13, 31, 11, 32, 33, 34, 35, 12, 36, 37, 38, 39, 17, 18, 19, 23, 24, 20, 41, 21, 42, 22, 25, 22, 26, 43, 27, 44, 28, 45, 46, 47, 48, 49, 50, 51, 29, 52, 29, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 31, 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 }, conformers { { x { { 8044, 10, -3 }, { 90146, 10, -4 }, { 25878, 10, -4 }, { 98806, 10, -4 }, { 7235, 10, -3 }, { 107466, 10, -4 }, { 70659, 10, -4 }, { 90146, 10, -4 }, { 98806, 10, -4 }, { 90146, 10, -4 }, { 107466, 10, -4 }, { 107466, 10, -4 }, { 81486, 10, -4 }, { 98806, 10, -4 }, { 65659, 10, -4 }, { 107466, 10, -4 }, { 55714, 10, -4 }, { 98806, 10, -4 }, { 116127, 10, -4 }, { 98806, 10, -4 }, { 116127, 10, -4 }, { 107466, 10, -4 }, { 51646, 10, -4 }, { 49836, 10, -4 }, { 90146, 10, -4 }, { 124787, 10, -4 }, { 41701, 10, -4 }, { 3989, 10, -3 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 84776, 10, -4 }, { 102791, 10, -4 }, { 94821, 10, -4 }, { 8404, 10, -3 }, { 88025, 10, -4 }, { 113572, 10, -4 }, { 109587, 10, -4 }, { 109587, 10, -4 }, { 113572, 10, -4 }, { 112836, 10, -4 }, { 93437, 10, -4 }, { 121496, 10, -4 }, { 107466, 10, -4 }, { 5529, 10, -3 }, { 52357, 10, -4 }, { 87046, 10, -4 }, { 84776, 10, -4 }, { 93246, 10, -4 }, { 121687, 10, -4 }, { 130156, 10, -4 }, { 127887, 10, -4 }, { 39179, 10, -4 }, { 36246, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 } }, y { { 36433, 10, -4 }, { -8512, 10, -4 }, { 25671, 10, -4 }, { 6488, 10, -4 }, { 2242, 10, -3 }, { -8512, 10, -4 }, { 38512, 10, -4 }, { 21488, 10, -4 }, { 26488, 10, -4 }, { 11488, 10, -4 }, { 21488, 10, -4 }, { 11488, 10, -4 }, { 26488, 10, -4 }, { -3512, 10, -4 }, { 29852, 10, -4 }, { -18512, 10, -4 }, { 28807, 10, -4 }, { -23512, 10, -4 }, { -23512, 10, -4 }, { -33512, 10, -4 }, { -33512, 10, -4 }, { -38512, 10, -4 }, { 19671, 10, -4 }, { 36897, 10, -4 }, { -38512, 10, -4 }, { -38512, 10, -4 }, { 18626, 10, -4 }, { 35852, 10, -4 }, { 26716, 10, -4 }, { 33761, 10, -4 }, { 18388, 10, -4 }, { 31237, 10, -4 }, { 31237, 10, -4 }, { 12564, 10, -4 }, { 5662, 10, -4 }, { 20411, 10, -4 }, { 27314, 10, -4 }, { 5662, 10, -4 }, { 12564, 10, -4 }, { -5412, 10, -4 }, { -20412, 10, -4 }, { -20412, 10, -4 }, { -44712, 10, -4 }, { 14655, 10, -4 }, { 42561, 10, -4 }, { -33143, 10, -4 }, { -41612, 10, -4 }, { -43882, 10, -4 }, { -43882, 10, -4 }, { -41612, 10, -4 }, { -33143, 10, -4 }, { 12962, 10, -4 }, { 40867, 10, -4 }, { 37405, 10, -4 }, { 38777, 10, -4 }, { 30117, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 8, 16, 16, 17, 17, 18, 19, 20, 21, 23, 24, 27, 28 }, aid2 { 7, 13, 13, 15, 15, 13, 18, 19, 23, 24, 20, 21, 22, 22, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 559, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 8000000000000001D000001E00140000000D0CC19B0633D687D81400A902277276008288092122 A02988213E6C988C2EBAC4F99B8430286ED713C8E82798D1420E20000240000000004000048000 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 "N-(3,5-dimethylphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadia zol-5-yl]piperidine-1-carboxamide" }, { 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 "N-(3,5-dimethylphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadia zol-5-yl]-1-piperidinecarboxamide" }, { 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 "N-(3,5-dimethylphenyl)-3-[3-(4-methoxyphenyl)-1,2,4 -oxadiazol-5-yl]piperidine-1-carboxamide" }, { 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 "N-(3,5-dimethylphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadia zol-5-yl]piperidine-1-carboxamide" }, { 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 "N-(3,5-dimethylphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadia zol-5-yl]piperidine-1-carboxamide" }, { 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 "N-(3,5-dimethylphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadia zol-5-yl]piperidine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H26N4O3/c1-15-11-16(2)13-19(12-15)24-23(28)27- 10-4-5-18(14-27)22-25-21(26-30-22)17-6-8-20(29-3)9-7-17/h6-9,11-13,18H,4-5,10, 14H2,1-3H3,(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MUJDPSUNGOXFRK-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1)NC(=O)N2CCCC(C2)C3=NC(=NO3)C4=CC=C(C=C4)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1)NC(=O)N2CCCC(C2)C3=NC(=NO3)C4=CC=C(C=C4)OC)C" }, { 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 { 805, 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 "406.20049070" } }, count { heavy-atom 30, 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 } } }