PC-Compounds ::= { { id { id cid 52782166 }, 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 { f, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 17, 19, 19, 20, 20, 20, 22, 22, 22, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 25, 12, 19, 14, 19, 18, 11, 18, 33, 7, 8, 17, 21, 9, 21, 11, 13, 15, 28, 29, 13, 14, 30, 16, 16, 31, 32, 18, 34, 35, 36, 37, 21, 23, 24, 23, 25, 27, 38, 26, 39, 26, 40, 41, 42, 43 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 145692, 10, -4 }, { 145692, 10, -4 }, { 92928, 10, -4 }, { 101588, 10, -4 }, { 75608, 10, -4 }, { 66472, 10, -4 }, { 74562, 10, -4 }, { 64781, 10, -4 }, { 118909, 10, -4 }, { 110249, 10, -4 }, { 136229, 10, -4 }, { 127569, 10, -4 }, { 136229, 10, -4 }, { 118909, 10, -4 }, { 127569, 10, -4 }, { 84268, 10, -4 }, { 92928, 10, -4 }, { 151528, 10, -4 }, { 49836, 10, -4 }, { 59781, 10, -4 }, { 35823, 10, -4 }, { 45768, 10, -4 }, { 43958, 10, -4 }, { 29945, 10, -4 }, { 34013, 10, -4 }, { 31756, 10, -4 }, { 114234, 10, -4 }, { 106263, 10, -4 }, { 127569, 10, -4 }, { 11354, 10, -3 }, { 127569, 10, -4 }, { 101588, 10, -4 }, { 80283, 10, -4 }, { 88253, 10, -4 }, { 156136, 10, -4 }, { 156136, 10, -4 }, { 49413, 10, -4 }, { 4648, 10, -3 }, { 30368, 10, -4 }, { 26092, 10, -4 }, { 29234, 10, -4 }, { 3742, 10, -3 } }, y { { 3171, 10, -4 }, { 2035, 10, -4 }, { -1406, 10, -3 }, { 13988, 10, -4 }, { -1012, 10, -4 }, { 3988, 10, -4 }, { -8, 10, -3 }, { 13933, 10, -4 }, { 16012, 10, -4 }, { -1012, 10, -4 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { -11012, 10, -4 }, { -16012, 10, -4 }, { -1012, 10, -4 }, { 3988, 10, -4 }, { -6012, 10, -4 }, { 6307, 10, -4 }, { 7352, 10, -4 }, { -3874, 10, -4 }, { -2829, 10, -4 }, { 14397, 10, -4 }, { 4216, 10, -4 }, { 13352, 10, -4 }, { -1301, 10, -3 }, { 8737, 10, -4 }, { 8737, 10, -4 }, { 10188, 10, -4 }, { -14112, 10, -4 }, { -22212, 10, -4 }, { -7212, 10, -4 }, { -5762, 10, -4 }, { -5762, 10, -4 }, { -10159, 10, -4 }, { -1865, 10, -4 }, { -7845, 10, -4 }, { 20061, 10, -4 }, { 18367, 10, -4 }, { -10488, 10, -4 }, { -18674, 10, -4 }, { -15531, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 9, 10, 10, 12, 12, 14, 15, 20, 20, 22, 22, 24, 25 }, aid2 { 7, 8, 21, 9, 21, 13, 15, 13, 14, 16, 16, 23, 24, 23, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 527, 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 7 }, { 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 5 }, { 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 '00000371E07BB1000000000000000000000000000001624000003060 0000000000004801D000001F00180000000C04C19B0F331E86C00400AA022372300092080220A0 001C88A0AE8C981D66A284B11BB4302A64DE118EA807B0D0520E20000300000040004000060000 008000000000000000'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-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluoro-3-methyl-phe nyl)tetrazol-2-yl]acetamide" }, { 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-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluoro-3-methylphen yl)-2-tetrazolyl]acetamide" }, { 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-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluoro-3-met hylphenyl)tetrazol-2-yl]acetamide" }, { 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-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluoro-3-methylphen yl)tetrazol-2-yl]acetamide" }, { 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-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluoranyl-3-methyl- phenyl)-1,2,3,4-tetrazol-2-yl]ethanamide" }, { 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 "2-[5-(4-fluoro-3-methyl-phenyl)tetrazol-2-yl]-N-piperonyl- acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H16FN5O3/c1-11-6-13(3-4-14(11)19)18-21-23-24(2 2-18)9-17(25)20-8-12-2-5-15-16(7-12)27-10-26-15/h2-7H,8-10H2,1H3,(H,20,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OSQPCRCATYTKNJ-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 { 3, 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 "369.12371755" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16FN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)C2=NN(N=N2)CC(=O)NCC3=CC4=C(C=C3)OCO4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)C2=NN(N=N2)CC(=O)NCC3=CC4=C(C=C3)OCO4)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 912, 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 "369.12371755" } }, count { heavy-atom 27, 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 } } }