PC-Compounds ::= { { id { id cid 20266 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 9, 14, 10, 17, 14, 17, 14, 15, 38, 17, 44, 45, 8, 9, 10, 11, 12, 20, 21, 22, 23, 24, 25, 26, 27, 28, 13, 29, 30, 31, 32, 33, 16, 34, 35, 18, 36, 37, 19, 39, 40, 41, 42, 43 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 11, parity any, type tetrahedral } }, 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 }, conformers { { x { { 77331, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 5501, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6501, 10, -3 }, { 6001, 10, -3 }, { 5501, 10, -3 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 3403, 10, -3 }, { 120632, 10, -4 }, { 129292, 10, -4 }, { 50261, 10, -4 }, { 50261, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 59641, 10, -4 }, { 6811, 10, -3 }, { 7038, 10, -3 }, { 6476, 10, -3 }, { 6476, 10, -3 }, { 6038, 10, -3 }, { 5191, 10, -3 }, { 49641, 10, -4 }, { 107297, 10, -4 }, { 99326, 10, -4 }, { 107987, 10, -4 }, { 115957, 10, -4 }, { 94651, 10, -4 }, { 124617, 10, -4 }, { 116647, 10, -4 }, { 126192, 10, -4 }, { 134662, 10, -4 }, { 132392, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { -549, 10, -3 }, { -549, 10, -3 }, { 951, 10, -3 }, { -2049, 10, -3 }, { -549, 10, -3 }, { -549, 10, -3 }, { -549, 10, -3 }, { 317, 10, -3 }, { -49, 10, -3 }, { -1049, 10, -3 }, { -14151, 10, -4 }, { 1183, 10, -3 }, { 2049, 10, -3 }, { -49, 10, -3 }, { -49, 10, -3 }, { -549, 10, -3 }, { -1049, 10, -3 }, { -49, 10, -3 }, { -549, 10, -3 }, { 7155, 10, -4 }, { -815, 10, -4 }, { 4259, 10, -4 }, { 4259, 10, -4 }, { -1524, 10, -3 }, { -1524, 10, -3 }, { -17251, 10, -4 }, { -1952, 10, -3 }, { -11051, 10, -4 }, { 7845, 10, -4 }, { 15815, 10, -4 }, { 2359, 10, -3 }, { 2586, 10, -3 }, { 1739, 10, -3 }, { 4259, 10, -4 }, { 4259, 10, -4 }, { -1024, 10, -3 }, { -1024, 10, -3 }, { -1169, 10, -3 }, { 4259, 10, -4 }, { 4259, 10, -4 }, { -1086, 10, -3 }, { -859, 10, -3 }, { -121, 10, -4 }, { -859, 10, -3 }, { 71, 10, -3 } }, style { annotation { wavy }, aid1 { 7 }, aid2 { 11 } } } } } }, 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 { 284, 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 4 }, { 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 2 }, { 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 11 }, { 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 '00000371E07338000000000000000000000000000000000000000000 00000000000000000000001E00100000000E00E18006020802C004000800000018000000000000 000000800800010000020080000C00000516000000008000000D00000000000000000000000000 000000000000000000'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 "[2-(carbamoyloxymethyl)-2-methyl-pentyl] N-butylcarbamate" }, { 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-butylcarbamic acid [2-(carbamoyloxymethyl)-2-methylpentyl] ester" }, { 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 "[2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate" }, { 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 "[2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate" }, { 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 "[2-(aminocarbonyloxymethyl)-2-methyl-pentyl] N-butylcarbamate" }, { 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-butylcarbamic acid [2-(carbamoyloxymethyl)-2-methyl-pentyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-1 8-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PRBORDFJHHAISJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 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 "274.18925731" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H26N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "274.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCNC(=O)OCC(C)(CCC)COC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCNC(=O)OCC(C)(CCC)COC(=O)N" }, { 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 { 906, 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 "274.18925731" } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }