PC-Compounds ::= { { id { id cid 56192820 }, 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, 54 }, 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, c, h, h, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29 }, aid2 { 15, 18, 25, 19, 28, 12, 15, 40, 6, 7, 13, 21, 8, 21, 10, 13, 30, 31, 15, 32, 33, 12, 14, 34, 35, 36, 37, 38, 39, 16, 17, 18, 41, 20, 42, 19, 20, 43, 22, 23, 24, 26, 44, 27, 45, 48, 49, 50, 29, 46, 29, 47, 51, 52, 53, 54 }, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 54 }, conformers { { x { { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97372, 10, -4 }, { 81192, 10, -4 }, { 84282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 94282, 10, -4 }, { 10016, 10, -3 }, { 96092, 10, -4 }, { 110105, 10, -4 }, { 54641, 10, -4 }, { 10197, 10, -3 }, { 115983, 10, -4 }, { 2, 10, 0 }, { 111916, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 89926, 10, -4 }, { 112627, 10, -4 }, { 99449, 10, -4 }, { 122149, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 11556, 10, -3 } }, y { { 352, 10, -4 }, { 60352, 10, -4 }, { 50352, 10, -4 }, { 15352, 10, -4 }, { -24648, 10, -4 }, { -30526, 10, -4 }, { -30526, 10, -4 }, { -40036, 10, -4 }, { -9648, 10, -4 }, { 352, 10, -4 }, { 30352, 10, -4 }, { 20352, 10, -4 }, { -14648, 10, -4 }, { 35352, 10, -4 }, { 5352, 10, -4 }, { 45352, 10, -4 }, { 30352, 10, -4 }, { 50352, 10, -4 }, { 45352, 10, -4 }, { 35352, 10, -4 }, { -40036, 10, -4 }, { -48126, 10, -4 }, { -57262, 10, -4 }, { -47081, 10, -4 }, { 65352, 10, -4 }, { -65352, 10, -4 }, { -55171, 10, -4 }, { 45352, 10, -4 }, { -64307, 10, -4 }, { -8571, 10, -4 }, { -15474, 10, -4 }, { -725, 10, -4 }, { 6178, 10, -4 }, { 29276, 10, -4 }, { 36178, 10, -4 }, { 21429, 10, -4 }, { 14526, 10, -4 }, { -15724, 10, -4 }, { -8822, 10, -4 }, { 18452, 10, -4 }, { 48452, 10, -4 }, { 24152, 10, -4 }, { 32252, 10, -4 }, { -5791, 10, -3 }, { -41417, 10, -4 }, { -71016, 10, -4 }, { -54523, 10, -4 }, { 59983, 10, -4 }, { 68452, 10, -4 }, { 70722, 10, -4 }, { 50722, 10, -4 }, { 42252, 10, -4 }, { 39983, 10, -4 }, { -69323, 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, 14, 14, 16, 17, 18, 19, 22, 22, 23, 24, 26, 27 }, aid2 { 6, 7, 21, 8, 21, 16, 17, 18, 20, 19, 20, 23, 24, 26, 27, 29, 29 } } } } } }, 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 { 489, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 10 }, { 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 '00000371E07BB0000000000000000000000000000001600000003060 0000000000000001D000001E00180000000C04C19B06331686C00400AA022372300092080220A0 001C88A12E8C980D26B284B11B84302264DE118AA80794D0B20E20000100000040004000020000 008000000000000000'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-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyltetrazol-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 "2021.10.14" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyl-2-tetrazolyl) butanamide" }, { 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-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyltetrazo l-2-yl)butanamide" }, { 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-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyltetrazol-2-yl) butanamide" }, { 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-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyl-1,2,3,4-tetra zol-2-yl)butanamide" }, { 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-homoveratryl-4-(5-phenyltetrazol-2-yl)butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H25N5O3/c1-28-18-11-10-16(15-19(18)29-2)12-13- 22-20(27)9-6-14-26-24-21(23-25-26)17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,6,9,12-14 H2,1-2H3,(H,22,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZDYMUCPUYWTWHU-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 { 32, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.19573968" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H25N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)CCNC(=O)CCCN2N=C(N=N2)C3=CC=CC=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)CCNC(=O)CCCN2N=C(N=N2)C3=CC=CC=C3)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 912, 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 "395.19573968" } }, 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 } } }