PC-Compounds ::= { { id { id cid 55367738 }, 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, 50, 51, 52 }, element { o, 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, h, h } }, bonds { aid1 { 1, 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, 13, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 16, 18, 28, 20, 29, 14, 10, 14, 36, 7, 8, 12, 15, 9, 15, 11, 30, 31, 32, 33, 14, 34, 35, 15, 17, 19, 22, 24, 18, 37, 20, 23, 38, 23, 22, 25, 27, 39, 40, 26, 41, 26, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, 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, 49, 50, 51, 52 }, conformers { { x { { 41701, 10, -4 }, { 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 }, { 52132, 10, -4 }, { 45322, 10, -4 }, { 52132, 10, -4 }, { 35823, 10, -4 }, { 43472, 10, -4 }, { 43472, 10, -4 }, { 60793, 10, -4 }, { 52132, 10, -4 }, { 34013, 10, -4 }, { 3989, 10, -3 }, { 60793, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 3808, 10, -3 }, { 26152, 10, -4 }, { 60793, 10, -4 }, { 48651, 10, -4 }, { 47818, 10, -4 }, { 32494, 10, -4 }, { 33327, 10, -4 }, { 36114, 10, -4 }, { 36948, 10, -4 }, { 33278, 10, -4 }, { 38103, 10, -4 }, { 66162, 10, -4 }, { 46056, 10, -4 }, { 66162, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 }, { 43744, 10, -4 }, { 40602, 10, -4 }, { 32416, 10, -4 }, { 29252, 10, -4 }, { 20782, 10, -4 }, { 23052, 10, -4 }, { 57693, 10, -4 }, { 66162, 10, -4 }, { 63893, 10, -4 } }, y { { 38807, 10, -4 }, { -58258, 10, -4 }, { -68258, 10, -4 }, { 5401, 10, -4 }, { 12446, 10, -4 }, { -1287, 10, -3 }, { -2238, 10, -3 }, { -1287, 10, -3 }, { -2238, 10, -3 }, { 21581, 10, -4 }, { 29672, 10, -4 }, { -478, 10, -3 }, { -38258, 10, -4 }, { 4356, 10, -4 }, { -28258, 10, -4 }, { 46897, 10, -4 }, { -43258, 10, -4 }, { -53258, 10, -4 }, { -43258, 10, -4 }, { -58258, 10, -4 }, { 64123, 10, -4 }, { 56033, 10, -4 }, { -53258, 10, -4 }, { 45852, 10, -4 }, { 63078, 10, -4 }, { 53942, 10, -4 }, { 73258, 10, -4 }, { -53258, 10, -4 }, { -73258, 10, -4 }, { 18114, 10, -4 }, { 26041, 10, -4 }, { 33139, 10, -4 }, { 25212, 10, -4 }, { -1313, 10, -4 }, { -924, 10, -3 }, { 11798, 10, -4 }, { -40158, 10, -4 }, { -40158, 10, -4 }, { 56681, 10, -4 }, { -56358, 10, -4 }, { 40188, 10, -4 }, { 68093, 10, -4 }, { 53294, 10, -4 }, { 70736, 10, -4 }, { 78922, 10, -4 }, { 7578, 10, -3 }, { -47889, 10, -4 }, { -50158, 10, -4 }, { -58628, 10, -4 }, { -78628, 10, -4 }, { -76358, 10, -4 }, { -67889, 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, 13, 13, 16, 16, 17, 18, 19, 20, 21, 21, 24, 25 }, aid2 { 7, 8, 15, 9, 15, 17, 19, 22, 24, 18, 20, 23, 23, 22, 25, 26, 26 } } } } } }, 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 { 511, 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 9 }, { 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 '00000371E07BB8000000000000000000000000000001600000003060 0000000000000001D000001E00180000000C04E19B06331686C00400AA022372300092080220A0 001C88A0AE8C980F66A284B11B933822E4DE119AA807B0D0100E20000100000040004000020000 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-[2-(3-methylphe noxy)ethyl]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-[2-(3-methylphe noxy)ethyl]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-[2-(3-me thylphenoxy)ethyl]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-[2-(3-methylphe noxy)ethyl]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-[2-(3- methylphenoxy)ethyl]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-[2-(3-methylphe noxy)ethyl]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/C20H23N5O4/c1-14-5-4-6-16(11-14)29-10-9-21-19(26) 13-25-23-20(22-24-25)15-7-8-17(27-2)18(12-15)28-3/h4-8,11-12H,9-10,13H2,1-3H3, (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 "XQFNHIDQYAJVQP-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 { 32, 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 "397.17500423" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)OCCNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)OCCNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC" }, { 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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.17500423" } }, count { heavy-atom 29, 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 } } }