PC-Compounds ::= { { id { id cid 54585502 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 13, 5, 17, 12, 13, 14, 17, 18, 18, 19, 22, 8, 9, 13, 24, 10, 25, 26, 10, 27, 28, 29, 30, 12, 15, 17, 31, 32, 33, 16, 34, 35, 16, 36, 37, 38, 39, 19, 20, 21, 40, 23, 41, 23, 42, 43 }, order { double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 17, bottom 15, below 31, parity counterclockwise, 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 }, conformers { { x { { 74323, 10, -4 }, { 64617, 10, -4 }, { 82983, 10, -4 }, { 56527, 10, -4 }, { 54836, 10, -4 }, { 35823, 10, -4 }, { 91643, 10, -4 }, { 94231, 10, -4 }, { 101302, 10, -4 }, { 103891, 10, -4 }, { 74323, 10, -4 }, { 74323, 10, -4 }, { 82983, 10, -4 }, { 91643, 10, -4 }, { 82983, 10, -4 }, { 91643, 10, -4 }, { 65662, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 34013, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 92452, 10, -4 }, { 88243, 10, -4 }, { 95836, 10, -4 }, { 107291, 10, -4 }, { 99698, 10, -4 }, { 105495, 10, -4 }, { 109879, 10, -4 }, { 66962, 10, -4 }, { 68217, 10, -4 }, { 72202, 10, -4 }, { 93764, 10, -4 }, { 97749, 10, -4 }, { 86968, 10, -4 }, { 78998, 10, -4 }, { 97749, 10, -4 }, { 93764, 10, -4 }, { 36534, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { -18682, 10, -4 }, { 26263, 10, -4 }, { -3683, 10, -4 }, { 1225, 10, -3 }, { 28342, 10, -4 }, { 9501, 10, -4 }, { -18682, 10, -4 }, { -28342, 10, -4 }, { -16094, 10, -4 }, { -25754, 10, -4 }, { 11318, 10, -4 }, { 1317, 10, -4 }, { -13682, 10, -4 }, { 1317, 10, -4 }, { 16318, 10, -4 }, { 11318, 10, -4 }, { 16318, 10, -4 }, { 19682, 10, -4 }, { 18636, 10, -4 }, { 26726, 10, -4 }, { 25681, 10, -4 }, { 8456, 10, -4 }, { 16546, 10, -4 }, { -12536, 10, -4 }, { -29946, 10, -4 }, { -3433, 10, -3 }, { -1449, 10, -3 }, { -10106, 10, -4 }, { -31742, 10, -4 }, { -24149, 10, -4 }, { 7067, 10, -4 }, { 2394, 10, -4 }, { -4509, 10, -4 }, { -4509, 10, -4 }, { 2394, 10, -4 }, { 21067, 10, -4 }, { 21067, 10, -4 }, { 10241, 10, -4 }, { 17144, 10, -4 }, { 3239, 10, -3 }, { 30697, 10, -4 }, { 2792, 10, -4 }, { 15898, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 6, 6, 11, 19, 20, 21, 22 }, aid2 { 5, 17, 17, 18, 18, 19, 22, 31, 20, 21, 23, 23 } } } } } }, 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 { 429, 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 0 }, { 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 '00000371E07BB0000000000000000000000000006001600000002C58 0000000000000001E000001E00040000000D08C197043D9097181000A901377776008280293102 A029D8213864988868FAC0D991942008668702C8C8079811020C00000000000000000000000000 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 "cyclobutyl-[(3S)-3-[3-(2-pyridyl)-1,2,4-oxadiazol-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 "2021.05.07" }, value sval "cyclobutyl-[(3S)-3-[3-(2-pyridinyl)-1,2,4-oxadiazol-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 "2021.05.07" }, value sval "cyclobutyl-[(3S)-3-(3-pyridin-2-yl-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 "2021.05.07" }, value sval "cyclobutyl-[(3S)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pi peridin-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 "cyclobutyl-[(3S)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pi peridin-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 "cyclobutyl-[(3S)-3-[3-(2-pyridyl)-1,2,4-oxadiazol-5-yl]pip eridino]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/C17H20N4O2/c22-17(12-5-3-6-12)21-10-4-7-13(11-21) 16-19-15(20-23-16)14-8-1-2-9-18-14/h1-2,8-9,12-13H,3-7,10-11H2/t13-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WLKJRCMNWNONOP-ZDUSSCGKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "312.15862589" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H20N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(C1)C(=O)N2CCCC(C2)C3=NC(=NO3)C4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C[C@@H](CN(C1)C(=O)C2CCC2)C3=NC(=NO3)C4=CC=CC=N4" }, { 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 { 721, 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 "312.15862589" } }, count { heavy-atom 23, 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 } } }