PC-Compounds ::= { { id { id cid 1433282 }, 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, o, o, n, n, n, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 21, 21, 22, 23, 23 }, aid2 { 14, 18, 23, 19, 23, 9, 14, 33, 6, 7, 15, 17, 8, 17, 10, 11, 24, 12, 25, 26, 13, 27, 28, 13, 29, 30, 31, 32, 15, 34, 35, 17, 20, 21, 19, 20, 22, 36, 22, 37, 38, 39, 40 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 { { 43961, 10, -4 }, { 110122, 10, -4 }, { 110122, 10, -4 }, { 45772, 10, -4 }, { 63852, 10, -4 }, { 73633, 10, -4 }, { 58852, 10, -4 }, { 65543, 10, -4 }, { 35827, 10, -4 }, { 30827, 10, -4 }, { 29136, 10, -4 }, { 21045, 10, -4 }, { 2, 10, 0 }, { 49839, 10, -4 }, { 59785, 10, -4 }, { 83339, 10, -4 }, { 74679, 10, -4 }, { 100659, 10, -4 }, { 100659, 10, -4 }, { 91999, 10, -4 }, { 83339, 10, -4 }, { 91999, 10, -4 }, { 115958, 10, -4 }, { 39204, 10, -4 }, { 36491, 10, -4 }, { 28911, 10, -4 }, { 26035, 10, -4 }, { 34151, 10, -4 }, { 20397, 10, -4 }, { 14845, 10, -4 }, { 13936, 10, -4 }, { 18084, 10, -4 }, { 49416, 10, -4 }, { 658, 10, -2 }, { 59352, 10, -4 }, { 91999, 10, -4 }, { 7797, 10, -3 }, { 91999, 10, -4 }, { 120566, 10, -4 }, { 120566, 10, -4 } }, y { { 3592, 10, -4 }, { -12476, 10, -4 }, { -2857, 10, -3 }, { 20818, 10, -4 }, { 1501, 10, -4 }, { -578, 10, -4 }, { -7159, 10, -4 }, { -1459, 10, -3 }, { 21863, 10, -4 }, { 30523, 10, -4 }, { 14431, 10, -4 }, { 28444, 10, -4 }, { 18499, 10, -4 }, { 11682, 10, -4 }, { 10637, 10, -4 }, { -15523, 10, -4 }, { -10523, 10, -4 }, { -15523, 10, -4 }, { -25523, 10, -4 }, { -10523, 10, -4 }, { -25523, 10, -4 }, { -30523, 10, -4 }, { -20523, 10, -4 }, { 27062, 10, -4 }, { 33045, 10, -4 }, { 3642, 10, -3 }, { 9062, 10, -4 }, { 10787, 10, -4 }, { 3461, 10, -3 }, { 28444, 10, -4 }, { 19788, 10, -4 }, { 12602, 10, -4 }, { 25833, 10, -4 }, { 12137, 10, -4 }, { 16822, 10, -4 }, { -4323, 10, -4 }, { -28623, 10, -4 }, { -36723, 10, -4 }, { -2467, 10, -3 }, { -16376, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 8, 16, 16, 18, 18, 19, 21 }, aid2 { 6, 7, 17, 8, 17, 20, 21, 19, 20, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 431, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 4 }, { 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 '00000371E073B0000000000000000000000000000001E24400003000 0000000000004801C000001E00180000000C2CC19B07311E86C00400AA022372300092080220A0 001C88A0AE8C981D66A284B11BB4302264DE118EA807B0D0100E20000100000040004000020000 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-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclopentyl-ac etamide" }, { 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-(1,3-benzodioxol-5-yl)-2-tetrazolyl]-N-cyclopentylace tamide" }, { 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-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclope ntylacetamide" }, { 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-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclopentylace tamide" }, { 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-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrazol-2-yl]-N-cyclo pentyl-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-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclopentyl-ac etamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H17N5O3/c21-14(16-11-3-1-2-4-11)8-20-18-15(17- 19-20)10-5-6-12-13(7-10)23-9-22-12/h5-7,11H,1-4,8-9H2,(H,16,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VACRURPVQUCCKU-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 { 23, 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 "315.13313942" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H17N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "315.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)NC(=O)CN2N=C(N=N2)C3=CC4=C(C=C3)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)NC(=O)CN2N=C(N=N2)C3=CC4=C(C=C3)OCO4" }, { 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 "315.13313942" } }, 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 } } }