PC-Compounds ::= { { id { id cid 11507802 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 7, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23 }, aid2 { 16, 5, 10, 16, 16, 21, 22, 6, 10, 6, 8, 10, 24, 25, 11, 12, 13, 14, 15, 13, 26, 14, 27, 28, 29, 17, 18, 19, 30, 20, 31, 23, 32, 23, 33, 34, 35, 36, 37, 38, 39, 40 }, order { double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 51724, 10, -4 }, { 34782, 10, -4 }, { 40134, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 42213, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 47565, 10, -4 }, { 30623, 10, -4 }, { 44487, 10, -4 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 30457, 10, -4 }, { 58517, 10, -4 }, { 30457, 10, -4 }, { 58517, 10, -4 }, { 58517, 10, -4 }, { 30457, 10, -4 }, { 58517, 10, -4 }, { 30457, 10, -4 }, { 43417, 10, -4 }, { 52173, 10, -4 }, { 51714, 10, -4 }, { 28707, 10, -4 }, { 24727, 10, -4 }, { 32539, 10, -4 }, { 44487, 10, -4 } }, y { { -29492, 10, -4 }, { -25891, 10, -4 }, { -42363, 10, -4 }, { -11878, 10, -4 }, { -2797, 10, -3 }, { -19309, 10, -4 }, { -10945, 10, -4 }, { -945, 10, -4 }, { 19055, 10, -4 }, { -15945, 10, -4 }, { 4055, 10, -4 }, { 4055, 10, -4 }, { 14055, 10, -4 }, { 14055, 10, -4 }, { 29055, 10, -4 }, { -32582, 10, -4 }, { 34055, 10, -4 }, { 34055, 10, -4 }, { 44055, 10, -4 }, { 44055, 10, -4 }, { -49055, 10, -4 }, { -45454, 10, -4 }, { 49055, 10, -4 }, { -16771, 10, -4 }, { -9869, 10, -4 }, { 955, 10, -4 }, { 955, 10, -4 }, { 17155, 10, -4 }, { 17155, 10, -4 }, { 30955, 10, -4 }, { 30955, 10, -4 }, { 47155, 10, -4 }, { 47155, 10, -4 }, { -53662, 10, -4 }, { -53203, 10, -4 }, { -44447, 10, -4 }, { -39557, 10, -4 }, { -47369, 10, -4 }, { -5135, 10, -3 }, { 55255, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 8, 8, 9, 9, 11, 12, 15, 15, 17, 18, 19, 20 }, aid2 { 5, 10, 6, 10, 6, 11, 12, 13, 14, 13, 14, 17, 18, 19, 20, 23, 23 } } } } } }, 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 { 388, 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 4 }, { 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 '00000371E07BA0000000000000000000000000000001600000003060 0000000000000001D000001E00080000000C00811B04331087080000AA02226234000200032000 801F88003800888820228091118420002887020888071080C00EC0000000000000008000000000 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 "N,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-1-carboxa mide" }, { 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 "N,N-dimethyl-5-[(4-phenylphenyl)methyl]-1-tetrazolecarboxa mide" }, { 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 "N,N-dimethyl-5-[(4-phenylphenyl)methyl]tetra zole-1-carboxamide" }, { 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 "N,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-1-carboxa mide" }, { 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 "N,N-dimethyl-5-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazole- 1-carboxamide" }, { 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 "N,N-dimethyl-5-(4-phenylbenzyl)tetrazole-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H17N5O/c1-21(2)17(23)22-16(18-19-20-22)12-13-8 -10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GZNIYOXWFCDBBJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.14331018" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H17N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "307.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C(=O)N1C(=NN=N1)CC2=CC=C(C=C2)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C(=O)N1C(=NN=N1)CC2=CC=C(C=C2)C3=CC=CC=C3" }, { 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 { 639, 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 "307.14331018" } }, count { heavy-atom 23, 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 } } }