PC-Compounds ::= { { id { id cid 56193568 }, 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, 49 }, element { 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 21, 19, 21, 13, 11, 13, 18, 6, 7, 14, 22, 8, 22, 10, 13, 29, 30, 14, 31, 32, 12, 33, 34, 15, 17, 35, 36, 16, 37, 19, 20, 38, 39, 40, 41, 20, 42, 43, 44, 23, 24, 25, 26, 45, 27, 46, 28, 47, 28, 48, 49 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 153067, 10, -4 }, { 153067, 10, -4 }, { 100303, 10, -4 }, { 108964, 10, -4 }, { 65662, 10, -4 }, { 56527, 10, -4 }, { 64617, 10, -4 }, { 54836, 10, -4 }, { 91643, 10, -4 }, { 82983, 10, -4 }, { 117624, 10, -4 }, { 126284, 10, -4 }, { 100303, 10, -4 }, { 74323, 10, -4 }, { 134944, 10, -4 }, { 143605, 10, -4 }, { 126284, 10, -4 }, { 108964, 10, -4 }, { 143605, 10, -4 }, { 134944, 10, -4 }, { 158903, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 34013, 10, -4 }, { 35823, 10, -4 }, { 24067, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 87658, 10, -4 }, { 95628, 10, -4 }, { 86968, 10, -4 }, { 78998, 10, -4 }, { 121609, 10, -4 }, { 113639, 10, -4 }, { 70337, 10, -4 }, { 78308, 10, -4 }, { 134944, 10, -4 }, { 120915, 10, -4 }, { 102764, 10, -4 }, { 108964, 10, -4 }, { 115164, 10, -4 }, { 134944, 10, -4 }, { 163512, 10, -4 }, { 163512, 10, -4 }, { 36534, 10, -4 }, { 39467, 10, -4 }, { 20423, 10, -4 }, { 23356, 10, -4 }, { 13834, 10, -4 } }, y { { 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 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { 3988, 10, -4 }, { -1012, 10, -4 }, { -11012, 10, -4 }, { -11012, 10, -4 }, { -11012, 10, -4 }, { -16012, 10, -4 }, { -6012, 10, -4 }, { 7352, 10, -4 }, { 6307, 10, -4 }, { 14397, 10, -4 }, { -2829, 10, -4 }, { 13352, 10, -4 }, { -3874, 10, -4 }, { 4216, 10, -4 }, { -5762, 10, -4 }, { -5762, 10, -4 }, { 8737, 10, -4 }, { 8737, 10, -4 }, { 8737, 10, -4 }, { 8737, 10, -4 }, { -5762, 10, -4 }, { -5762, 10, -4 }, { 10188, 10, -4 }, { -14112, 10, -4 }, { -11012, 10, -4 }, { -17212, 10, -4 }, { -11012, 10, -4 }, { -22212, 10, -4 }, { -10159, 10, -4 }, { -1865, 10, -4 }, { 20061, 10, -4 }, { -7845, 10, -4 }, { 18367, 10, -4 }, { -9538, 10, -4 }, { 3568, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 8, 12, 12, 15, 16, 17, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 6, 7, 22, 8, 22, 15, 17, 16, 19, 20, 20, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 516, 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 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 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 '00000371E07BB0000000000000000000000000000001624000003060 0000000000004801D000001E00080000000C04C19B07331E87000400AA022372300092080220A0 001C88212E8C981D26B284B11BA4302A64CE118EA807B4D0120E20000100000040004000020000 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)-N-methyl-4-(5-phenyltetrazo l-2-yl)butanamide" }, { 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)-N-methyl-4-(5-phenyl-2-tetr azolyl)butanamide" }, { 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)-N-methyl-4-(5 -phenyltetrazol-2-yl)butanamide" }, { 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)-N-methyl-4-(5-phenyltetrazo l-2-yl)butanamide" }, { 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)-N-methyl-4-(5-phenyl-1,2,3, 4-tetrazol-2-yl)butanamide" }, { 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 "N-methyl-4-(5-phenyltetrazol-2-yl)-N-piperonyl-butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H21N5O3/c1-24(13-15-9-10-17-18(12-15)28-14-27- 17)19(26)8-5-11-25-22-20(21-23-25)16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13- 14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CZZPSQFMLFKKTE-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 { 28, 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 "379.16443955" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H21N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CC1=CC2=C(C=C1)OCO2)C(=O)CCCN3N=C(N=N3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CC1=CC2=C(C=C1)OCO2)C(=O)CCCN3N=C(N=N3)C4=CC=CC=C4" }, { 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 { 824, 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 "379.16443955" } }, 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 } } }