PC-Compounds ::= { { id { id cid 11383075 }, 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 }, element { f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26 }, aid2 { 24, 27, 7, 13, 14, 10, 12, 14, 13, 16, 16, 9, 10, 13, 28, 11, 29, 30, 31, 32, 12, 33, 34, 35, 36, 15, 17, 18, 19, 20, 37, 21, 38, 22, 23, 24, 39, 24, 40, 25, 41, 26, 42, 27, 43, 27, 44 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 28, parity clockwise, 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 }, conformers { { x { { 127569, 10, -4 }, { 2, 10, 0 }, { 74562, 10, -4 }, { 84268, 10, -4 }, { 92928, 10, -4 }, { 66472, 10, -4 }, { 64781, 10, -4 }, { 84268, 10, -4 }, { 92928, 10, -4 }, { 84268, 10, -4 }, { 101588, 10, -4 }, { 101588, 10, -4 }, { 75608, 10, -4 }, { 92928, 10, -4 }, { 101588, 10, -4 }, { 59781, 10, -4 }, { 101588, 10, -4 }, { 110249, 10, -4 }, { 49836, 10, -4 }, { 110249, 10, -4 }, { 118909, 10, -4 }, { 45768, 10, -4 }, { 43958, 10, -4 }, { 118909, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 29945, 10, -4 }, { 76907, 10, -4 }, { 96913, 10, -4 }, { 88943, 10, -4 }, { 78162, 10, -4 }, { 82147, 10, -4 }, { 107694, 10, -4 }, { 103709, 10, -4 }, { 103709, 10, -4 }, { 107694, 10, -4 }, { 96219, 10, -4 }, { 110249, 10, -4 }, { 110249, 10, -4 }, { 124278, 10, -4 }, { 49413, 10, -4 }, { 4648, 10, -3 }, { 33301, 10, -4 }, { 30368, 10, -4 } }, y { { -31012, 10, -4 }, { 18171, 10, -4 }, { 28933, 10, -4 }, { -16012, 10, -4 }, { -1012, 10, -4 }, { 14921, 10, -4 }, { 31012, 10, -4 }, { 13988, 10, -4 }, { 18988, 10, -4 }, { 3988, 10, -4 }, { 13988, 10, -4 }, { 3988, 10, -4 }, { 18988, 10, -4 }, { -11012, 10, -4 }, { -16012, 10, -4 }, { 22352, 10, -4 }, { -26012, 10, -4 }, { -11012, 10, -4 }, { 21307, 10, -4 }, { -31012, 10, -4 }, { -16012, 10, -4 }, { 12171, 10, -4 }, { 29397, 10, -4 }, { -26012, 10, -4 }, { 11126, 10, -4 }, { 28352, 10, -4 }, { 19216, 10, -4 }, { 9738, 10, -4 }, { 23737, 10, -4 }, { 23737, 10, -4 }, { 5064, 10, -4 }, { -1838, 10, -4 }, { 12911, 10, -4 }, { 19814, 10, -4 }, { -1838, 10, -4 }, { 5064, 10, -4 }, { -29112, 10, -4 }, { -4812, 10, -4 }, { -37212, 10, -4 }, { -12912, 10, -4 }, { 7155, 10, -4 }, { 35061, 10, -4 }, { 5462, 10, -4 }, { 33367, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 8, 15, 15, 17, 18, 19, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 7, 13, 13, 16, 16, 28, 17, 18, 20, 21, 22, 23, 24, 24, 25, 26, 27, 27 } } } } } }, 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 { 508, 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 6 }, { 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07B31800000000000000000000000000001600000003C60 8000000000000001D000001F00040000000D00C19B0C311087181000A902237236008280092400 A02988213804D88828BA80DD118421086687028889879899028E00000000000000000000000000 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-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiaz ol-5-yl]-1-piperidyl]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-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiaz ol-5-yl]-1-piperidinyl]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-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4- oxadiazol-5-yl]piperidin-1-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-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiaz ol-5-yl]piperidin-1-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-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiaz ol-5-yl]piperidin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-fluorophenyl)-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiaz ol-5-yl]piperidino]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/C20H17F2N3O2/c21-16-7-3-13(4-8-16)18-23-19(27-24- 18)15-2-1-11-25(12-15)20(26)14-5-9-17(22)10-6-14/h3-10,15H,1-2,11-12H2/t15-/m0 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VXQCCZHCFBHTTD-HNNXBMFYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 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 "369.12888312" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H17F2N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "369.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(CN(C1)C(=O)C2=CC=C(C=C2)F)C3=NC(=NO3)C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C[C@@H](CN(C1)C(=O)C2=CC=C(C=C2)F)C3=NC(=NO3)C4=CC=C(C=C 4)F" }, { 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 { 592, 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 "369.12888312" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }