PC-Compound ::= { id { id cid 3179723 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, o, o, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 18, 21, 26, 29, 27, 29, 34, 37, 35, 38, 13, 18, 48, 19, 20, 21, 10, 11, 23, 30, 12, 30, 14, 15, 39, 17, 42, 43, 16, 40, 41, 17, 46, 47, 44, 45, 19, 49, 50, 22, 51, 52, 23, 24, 25, 53, 54, 26, 55, 28, 56, 27, 28, 57, 58, 59, 31, 32, 33, 34, 60, 36, 61, 35, 36, 62, 63, 64, 65, 66, 67, 68 }, order { double, double, single, single, single, single, single, single, single, 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, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 7339, 10, -3 }, { 8205, 10, -3 }, { 134814, 10, -4 }, { 134814, 10, -4 }, { 25878, 10, -4 }, { 37634, 10, -4 }, { 8205, 10, -3 }, { 9071, 10, -3 }, { 6473, 10, -3 }, { 63684, 10, -4 }, { 55594, 10, -4 }, { 48903, 10, -4 }, { 7339, 10, -3 }, { 64255, 10, -4 }, { 72345, 10, -4 }, { 62563, 10, -4 }, { 57563, 10, -4 }, { 8205, 10, -3 }, { 9071, 10, -3 }, { 99371, 10, -4 }, { 8205, 10, -3 }, { 108031, 10, -4 }, { 7339, 10, -3 }, { 116691, 10, -4 }, { 108031, 10, -4 }, { 125352, 10, -4 }, { 125352, 10, -4 }, { 116691, 10, -4 }, { 14065, 10, -3 }, { 53903, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 55714, 10, -4 }, { 35823, 10, -4 }, { 41701, 10, -4 }, { 51646, 10, -4 }, { 2, 10, 0 }, { 43511, 10, -4 }, { 73066, 10, -4 }, { 72993, 10, -4 }, { 78545, 10, -4 }, { 67355, 10, -4 }, { 59239, 10, -4 }, { 53415, 10, -4 }, { 52547, 10, -4 }, { 56899, 10, -4 }, { 64479, 10, -4 }, { 8742, 10, -3 }, { 92831, 10, -4 }, { 96816, 10, -4 }, { 103356, 10, -4 }, { 95386, 10, -4 }, { 69405, 10, -4 }, { 77375, 10, -4 }, { 116691, 10, -4 }, { 102662, 10, -4 }, { 116691, 10, -4 }, { 145259, 10, -4 }, { 145259, 10, -4 }, { 36246, 10, -4 }, { 6188, 10, -3 }, { 5529, 10, -3 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 }, { 48527, 10, -4 }, { 47156, 10, -4 }, { 38496, 10, -4 } }, y { { -19816, 10, -4 }, { 5184, 10, -4 }, { -6769, 10, -4 }, { -22863, 10, -4 }, { 2757, 10, -3 }, { 4375, 10, -3 }, { -34816, 10, -4 }, { -9816, 10, -4 }, { -4816, 10, -4 }, { 5129, 10, -4 }, { -8883, 10, -4 }, { -1452, 10, -4 }, { -39816, 10, -4 }, { -35749, 10, -4 }, { -49761, 10, -4 }, { -5184, 10, -3 }, { -4318, 10, -3 }, { -24816, 10, -4 }, { -19816, 10, -4 }, { -4816, 10, -4 }, { -4816, 10, -4 }, { -9816, 10, -4 }, { -9816, 10, -4 }, { -4816, 10, -4 }, { -19816, 10, -4 }, { -9816, 10, -4 }, { -19816, 10, -4 }, { -24816, 10, -4 }, { -14816, 10, -4 }, { 7208, 10, -4 }, { 16344, 10, -4 }, { 17389, 10, -4 }, { 24434, 10, -4 }, { 26524, 10, -4 }, { 34615, 10, -4 }, { 33569, 10, -4 }, { 1948, 10, -3 }, { 5184, 10, -3 }, { -33624, 10, -4 }, { -55927, 10, -4 }, { -49761, 10, -4 }, { -30379, 10, -4 }, { -32104, 10, -4 }, { -38573, 10, -4 }, { -46824, 10, -4 }, { -54362, 10, -4 }, { -57737, 10, -4 }, { -37916, 10, -4 }, { -25642, 10, -4 }, { -18739, 10, -4 }, { -67, 10, -4 }, { -67, 10, -4 }, { -14566, 10, -4 }, { -14566, 10, -4 }, { 1384, 10, -4 }, { -22916, 10, -4 }, { -31016, 10, -4 }, { -18963, 10, -4 }, { -10669, 10, -4 }, { 12373, 10, -4 }, { 23786, 10, -4 }, { 38585, 10, -4 }, { 23124, 10, -4 }, { 14464, 10, -4 }, { 15835, 10, -4 }, { 48196, 10, -4 }, { 56856, 10, -4 }, { 55485, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 22, 22, 24, 25, 26, 27, 31, 31, 32, 33, 34, 35 }, aid2 { 10, 11, 30, 12, 30, 24, 25, 26, 28, 27, 28, 32, 33, 34, 36, 35, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 8, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB8000000000000000000000000000001E2440000306000 00000000004801D000001E00180000000C2CC19B07331E87C00400AA022372300092080220A000 1C88A0AE8C981D66A284B13BB4302A64DE118EA807B0D0120E2000010000004000400002000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxo -ethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxo ethyl]-2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxo ethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxi danylidene-ethyl]-2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[2-(cyclopentylamino)-2-keto-ethyl]-2-[5-(3,4-dimethoxyphe nyl)tetrazol-2-yl]-N-piperonyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C26H30N6O6/c1-35-20-10-8-18(12-22(20)36-2)26-28-30- 32(29-26)15-25(34)31(14-24(33)27-19-5-3-4-6-19)13-17-7-9-21-23(11-17)38-16-37- 21/h7-12,19H,3-6,13-16H2,1-2H3,(H,27,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "QAFNNXKJUGGRHK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 522222683, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C26H30N6O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 522553, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)CC(=O )NC5CCCC5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)CC(=O )NC5CCCC5)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 522222683, 10, -6 } } }, count { heavy-atom 38, 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 2 } }