PC-Compounds ::= { { id { id cid 6151 }, 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 }, element { o, o, o, o, n, n, 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 } }, 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, 14, 14, 14 }, aid2 { 9, 15, 10, 16, 15, 16, 15, 33, 34, 16, 35, 36, 8, 9, 10, 12, 11, 13, 17, 18, 19, 20, 21, 14, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, 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 } }, stereo { tetrahedral { center 8, above 7, top 11, bottom 13, below 17, 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 }, conformers { { x { { 39641, 10, -4 }, { 3732, 10, -3 }, { 39641, 10, -4 }, { 2, 10, 0 }, { 24641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 49641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 59641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 34641, 10, -4 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 55467, 10, -4 }, { 48564, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 54272, 10, -4 }, { 62741, 10, -4 }, { 6501, 10, -3 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 21541, 10, -4 }, { 21541, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { 472, 10, -3 }, { -394, 10, -3 }, { 2204, 10, -3 }, { -394, 10, -3 }, { 1338, 10, -3 }, { -1894, 10, -3 }, { -394, 10, -3 }, { 106, 10, -3 }, { 472, 10, -3 }, { -894, 10, -3 }, { -394, 10, -3 }, { -12601, 10, -4 }, { 1106, 10, -3 }, { 106, 10, -3 }, { 1338, 10, -3 }, { -894, 10, -3 }, { 416, 10, -3 }, { 684, 10, -3 }, { 10826, 10, -4 }, { -1369, 10, -3 }, { -1369, 10, -3 }, { -869, 10, -3 }, { -869, 10, -3 }, { -15701, 10, -4 }, { -1797, 10, -3 }, { -9501, 10, -4 }, { 1106, 10, -3 }, { 1726, 10, -3 }, { 1106, 10, -3 }, { -431, 10, -3 }, { 416, 10, -3 }, { 6429, 10, -4 }, { 1875, 10, -3 }, { 8011, 10, -4 }, { -2204, 10, -3 }, { -2204, 10, -3 } }, style { annotation { wavy }, aid1 { 8 }, aid2 { 13 } } } } } }, 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 { 237, 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 8 }, { 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 00000000000000000000001E00100000000F00A080020208004004000800000018000000000000 000000000000010000020000000800000500000000008000000F80000000000000000000000000 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)-2,3-dimethyl-pentyl] carbamate" }, { 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 "carbamic acid [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] 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)-2,3-dimethylpentyl] carbamate" }, { 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)-2,3-dimethylpentyl] carbamate" }, { 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)-2,3-dimethyl-pentyl] carbamate" }, { 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 "carbamic acid [2-(carbamoyloxymethyl)-2,3-dimethyl-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/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)1 4/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LEROTMJVBFSIMP-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 { 14, 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 "232.14230712" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H20N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "232.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)C(C)(COC(=O)N)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 "CCC(C)C(C)(COC(=O)N)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 { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "232.14230712" } }, count { heavy-atom 16, 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 } } }