PC-Compound ::= { id { id cid 2973 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, element { o, o, 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, 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, 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, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 29, 30, 30, 30, 31, 31, 31, 31, 32, 32, 32, 36, 36, 38, 39, 39, 39 }, aid2 { 9, 80, 12, 83, 33, 34, 35, 13, 84, 37, 38, 19, 33, 21, 34, 68, 25, 35, 75, 26, 37, 28, 38, 36, 81, 82, 16, 17, 40, 41, 19, 42, 43, 21, 44, 45, 20, 22, 46, 47, 48, 49, 25, 50, 51, 52, 53, 28, 54, 55, 24, 26, 56, 57, 27, 58, 59, 60, 61, 62, 63, 36, 64, 65, 66, 67, 30, 33, 69, 70, 35, 71, 72, 32, 34, 73, 74, 37, 76, 77, 78, 79, 39, 85, 86, 87 }, order { single, single, single, single, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, submitted }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, conformers { { x { { 172594, 10, -4 }, { 77331, 10, -4 }, { 181254, 10, -4 }, { 111972, 10, -4 }, { 207235, 10, -4 }, { 267856, 10, -4 }, { 85991, 10, -4 }, { 276517, 10, -4 }, { 172594, 10, -4 }, { 120632, 10, -4 }, { 215895, 10, -4 }, { 77331, 10, -4 }, { 267856, 10, -4 }, { 25369, 10, -4 }, { 146613, 10, -4 }, { 155273, 10, -4 }, { 137953, 10, -4 }, { 241876, 10, -4 }, { 163933, 10, -4 }, { 233215, 10, -4 }, { 129292, 10, -4 }, { 250536, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 224555, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 259196, 10, -4 }, { 189914, 10, -4 }, { 198574, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 181254, 10, -4 }, { 111972, 10, -4 }, { 207235, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 276517, 10, -4 }, { 285177, 10, -4 }, { 150598, 10, -4 }, { 142628, 10, -4 }, { 151288, 10, -4 }, { 159258, 10, -4 }, { 133967, 10, -4 }, { 141938, 10, -4 }, { 23789, 10, -3 }, { 245861, 10, -4 }, { 167919, 10, -4 }, { 159948, 10, -4 }, { 237201, 10, -4 }, { 22923, 10, -3 }, { 133278, 10, -4 }, { 125307, 10, -4 }, { 254521, 10, -4 }, { 246551, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 22057, 10, -3 }, { 22854, 10, -3 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 255211, 10, -4 }, { 263182, 10, -4 }, { 120632, 10, -4 }, { 185929, 10, -4 }, { 193899, 10, -4 }, { 20256, 10, -3 }, { 194589, 10, -4 }, { 99326, 10, -4 }, { 107297, 10, -4 }, { 215895, 10, -4 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 167224, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 71962, 10, -4 }, { 273226, 10, -4 }, { 288277, 10, -4 }, { 290546, 10, -4 }, { 282077, 10, -4 } }, y { { -125, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 87, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -156, 10, -2 }, { -6, 10, -2 }, { 87, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { -2869, 10, -4 }, { 56, 10, -2 }, { 7869, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 56068402, 10, -5 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 560353363, 10, -6 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 560353363, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C25H48N6O8" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-1 4-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2 -20,26H2,1H3,(H,27,33)(H,28,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "UBQYURCVBFRUQT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { -21, 10, -1 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl ]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide" }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxo-butanoy l]-hydroxy-amino]pentyl]-N'-(5-aminopentyl)-N'-hydroxy-butanediamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-1,4-dioxobuty l]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-keto-butano yl]-hydroxy-amino]pentyl]-N'-(5-aminopentyl)-N'-hydroxy-succinamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "N '-(5-azanylpentyl)-N-[5-[[4-[5-[ethanoyl(oxidanyl)amino]pentylamino]-4-oxidany lidene-butanoyl]-oxidanyl-amino]pentyl]-N'-oxidanyl-butanediamide" }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 9 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 23 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 739, 10, 0 } }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 206, 10, 0 } }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371F07BBC00000000000000000000000000000000000000000000 000000000000000000001E00140800000800C18004020002D00000080001101000000000000000 200081080000000012008000040000001600800000150000000000000000000000000000000000 0000000000000000'H } }, count { heavy-atom 39, 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 4 } }