PC-Compounds ::= { { id { id cid 55469994 }, 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 }, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 19, 21, 21, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 18, 22, 27, 24, 28, 17, 10, 17, 33, 7, 8, 12, 20, 9, 20, 11, 29, 30, 13, 14, 17, 31, 32, 18, 34, 19, 35, 20, 21, 23, 18, 19, 26, 36, 22, 37, 24, 25, 38, 25, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { 3989, 10, -3 }, { 34812, 10, -4 }, { 52132, 10, -4 }, { 55267, 10, -4 }, { 39444, 10, -4 }, { 47132, 10, -4 }, { 44042, 10, -4 }, { 57132, 10, -4 }, { 60223, 10, -4 }, { 43511, 10, -4 }, { 37634, 10, -4 }, { 41254, 10, -4 }, { 41701, 10, -4 }, { 27688, 10, -4 }, { 52132, 10, -4 }, { 25878, 10, -4 }, { 45322, 10, -4 }, { 35823, 10, -4 }, { 2181, 10, -3 }, { 52132, 10, -4 }, { 43472, 10, -4 }, { 43472, 10, -4 }, { 60793, 10, -4 }, { 52132, 10, -4 }, { 60793, 10, -4 }, { 2, 10, 0 }, { 26152, 10, -4 }, { 60793, 10, -4 }, { 48651, 10, -4 }, { 47818, 10, -4 }, { 36114, 10, -4 }, { 36948, 10, -4 }, { 33278, 10, -4 }, { 47867, 10, -4 }, { 25167, 10, -4 }, { 15644, 10, -4 }, { 38103, 10, -4 }, { 66162, 10, -4 }, { 66162, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 29252, 10, -4 }, { 20782, 10, -4 }, { 23052, 10, -4 }, { 57693, 10, -4 }, { 66162, 10, -4 }, { 63893, 10, -4 } }, y { { 64646, 10, -4 }, { -49646, 10, -4 }, { -59646, 10, -4 }, { 14014, 10, -4 }, { 21059, 10, -4 }, { -4257, 10, -4 }, { -13768, 10, -4 }, { -4257, 10, -4 }, { -13768, 10, -4 }, { 30194, 10, -4 }, { 38284, 10, -4 }, { 3833, 10, -4 }, { 4742, 10, -3 }, { 37239, 10, -4 }, { -29646, 10, -4 }, { 54465, 10, -4 }, { 12969, 10, -4 }, { 5551, 10, -3 }, { 45329, 10, -4 }, { -19646, 10, -4 }, { -34646, 10, -4 }, { -44646, 10, -4 }, { -34646, 10, -4 }, { -49646, 10, -4 }, { -44646, 10, -4 }, { 62555, 10, -4 }, { -44646, 10, -4 }, { -64646, 10, -4 }, { 26727, 10, -4 }, { 34654, 10, -4 }, { 73, 10, -2 }, { -627, 10, -4 }, { 20411, 10, -4 }, { 48068, 10, -4 }, { 31575, 10, -4 }, { 44681, 10, -4 }, { -31546, 10, -4 }, { -31546, 10, -4 }, { -47745, 10, -4 }, { 66199, 10, -4 }, { 67571, 10, -4 }, { 58911, 10, -4 }, { -39276, 10, -4 }, { -41546, 10, -4 }, { -50015, 10, -4 }, { -70015, 10, -4 }, { -67746, 10, -4 }, { -59276, 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, 11, 11, 13, 14, 15, 15, 16, 16, 21, 22, 23, 24 }, aid2 { 7, 8, 20, 9, 20, 13, 14, 18, 19, 21, 23, 18, 19, 22, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 514, 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 7 }, { 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 '00000371E07BB1000000000000000000000000000001600000003060 0000000000000001D000001F00180000000C04C19B0E331686C00400AA022372300092080220A0 001C88A0AE8C980D66A284B11B94302A64DE118AA807B0D0100E6000010000004000C000020000 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 "2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3-fluoro-4-me thyl-phenyl)methyl]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 "2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-N-[(3-fluoro-4-me thylphenyl)methyl]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 "2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3-fluo ro-4-methylphenyl)methyl]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 "2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3-fluoro-4-me thylphenyl)methyl]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 "2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-[(3-fl uoranyl-4-methyl-phenyl)methyl]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-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3-fluoro-4-met hyl-benzyl)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/C19H20FN5O3/c1-12-4-5-13(8-15(12)20)10-21-18(26)1 1-25-23-19(22-24-25)14-6-7-16(27-2)17(9-14)28-3/h4-9H,10-11H2,1-3H3,(H,21,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DJNNEYSDSUSXAV-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 { 31, 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 "385.15501768" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H20FN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.4" }, { 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=C(C=C1)CNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC)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=C(C=C1)CNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC)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 "385.15501768" } }, count { heavy-atom 28, 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 } } }