PC-Compounds ::= { { id { id cid 55402197 }, 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, 53 }, element { o, 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, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18, 20, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 15, 27, 16, 28, 17, 29, 19, 24, 30, 12, 19, 35, 8, 9, 18, 21, 10, 21, 12, 13, 14, 31, 32, 16, 33, 15, 34, 17, 17, 19, 36, 37, 21, 22, 23, 24, 38, 25, 39, 26, 26, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, 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, 49, 50, 51, 52, 53 }, conformers { { x { { 97165, 10, -4 }, { 62524, 10, -4 }, { 79844, 10, -4 }, { 79844, 10, -4 }, { 25878, 10, -4 }, { 71184, 10, -4 }, { 62524, 10, -4 }, { 54434, 10, -4 }, { 70614, 10, -4 }, { 67524, 10, -4 }, { 79844, 10, -4 }, { 79844, 10, -4 }, { 71184, 10, -4 }, { 88505, 10, -4 }, { 88505, 10, -4 }, { 71184, 10, -4 }, { 79844, 10, -4 }, { 62524, 10, -4 }, { 71184, 10, -4 }, { 51646, 10, -4 }, { 57524, 10, -4 }, { 41701, 10, -4 }, { 55714, 10, -4 }, { 35823, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 105825, 10, -4 }, { 53864, 10, -4 }, { 88505, 10, -4 }, { 2, 10, 0 }, { 81965, 10, -4 }, { 8595, 10, -3 }, { 65815, 10, -4 }, { 93874, 10, -4 }, { 65815, 10, -4 }, { 60404, 10, -4 }, { 56418, 10, -4 }, { 39179, 10, -4 }, { 6188, 10, -3 }, { 52357, 10, -4 }, { 36246, 10, -4 }, { 102725, 10, -4 }, { 111195, 10, -4 }, { 108925, 10, -4 }, { 50764, 10, -4 }, { 48494, 10, -4 }, { 56964, 10, -4 }, { 91605, 10, -4 }, { 93874, 10, -4 }, { 85405, 10, -4 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 } }, y { { 42852, 10, -4 }, { 42852, 10, -4 }, { 52852, 10, -4 }, { -7148, 10, -4 }, { -46626, 10, -4 }, { 7852, 10, -4 }, { -17148, 10, -4 }, { -23026, 10, -4 }, { -23026, 10, -4 }, { -32536, 10, -4 }, { 22852, 10, -4 }, { 12852, 10, -4 }, { 27852, 10, -4 }, { 27852, 10, -4 }, { 37852, 10, -4 }, { 37852, 10, -4 }, { 42852, 10, -4 }, { -7148, 10, -4 }, { -2148, 10, -4 }, { -40626, 10, -4 }, { -32536, 10, -4 }, { -39581, 10, -4 }, { -49762, 10, -4 }, { -47671, 10, -4 }, { -57852, 10, -4 }, { -56807, 10, -4 }, { 37852, 10, -4 }, { 37852, 10, -4 }, { 57852, 10, -4 }, { -54716, 10, -4 }, { 7026, 10, -4 }, { 13929, 10, -4 }, { 24752, 10, -4 }, { 24752, 10, -4 }, { 10952, 10, -4 }, { -1322, 10, -4 }, { -8225, 10, -4 }, { -33917, 10, -4 }, { -5041, 10, -3 }, { -63516, 10, -4 }, { -61823, 10, -4 }, { 32483, 10, -4 }, { 34752, 10, -4 }, { 43222, 10, -4 }, { 43222, 10, -4 }, { 34752, 10, -4 }, { 32483, 10, -4 }, { 52483, 10, -4 }, { 60952, 10, -4 }, { 63222, 10, -4 }, { -51072, 10, -4 }, { -59732, 10, -4 }, { -5836, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 11, 11, 13, 14, 15, 16, 20, 20, 22, 23, 24, 25 }, aid2 { 8, 9, 21, 10, 21, 13, 14, 16, 15, 17, 17, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 528, 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 8 }, { 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 0000000000000001D000001E00180000000C04C19B06331686C00400AA022372300092080220A0 001C88A0AE8C980D67A284B11B94302A65DE158AA807B0F01E0E20000108000040004000021000 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-methoxyphenyl)tetrazol-2-yl]-N-[(3,4,5-trimethoxyp henyl)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-methoxyphenyl)-2-tetrazolyl]-N-[(3,4,5-trimethoxyp henyl)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-methoxyphenyl)tetrazol-2-yl]-N-[(3,4,5-trim ethoxyphenyl)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-methoxyphenyl)tetrazol-2-yl]-N-[(3,4,5-trimethoxyp henyl)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-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-[(3,4,5-tr imethoxyphenyl)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-methoxyphenyl)tetrazol-2-yl]-N-(3,4,5-trimethoxybe nzyl)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/C20H23N5O5/c1-27-15-7-5-6-14(10-15)20-22-24-25(23 -20)12-18(26)21-11-13-8-16(28-2)19(30-4)17(9-13)29-3/h5-10H,11-12H2,1-4H3,(H,2 1,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HIHWWGSYKPMJSA-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 { 26, 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 "413.16991885" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C2=NN(N=N2)CC(=O)NCC3=CC(=C(C(=C3)OC)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 "COC1=CC=CC(=C1)C2=NN(N=N2)CC(=O)NCC3=CC(=C(C(=C3)OC)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 { 11, 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 "413.16991885" } }, count { heavy-atom 30, 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 } } }