PC-Compounds ::= { { id { id cid 300414 }, 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, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 14, 15, 12, 28, 13, 29, 15, 30, 16, 31, 17, 10, 11, 17, 27, 10, 17, 18, 12, 15, 20, 13, 21, 14, 22, 16, 23, 24, 25, 26, 19, 32, 33, 34, 35, 36 }, order { 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, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 20, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 22, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 23, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 4, bottom 11, below 24, 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 { { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 5672, 10, -3 }, { 48059, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 6001, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 2, 10, 0 }, { 71225, 10, -4 }, { 7521, 10, -3 }, { 82891, 10, -4 }, { 9136, 10, -3 }, { 89091, 10, -4 } }, y { { 1095, 10, -3 }, { -1905, 10, -3 }, { -905, 10, -3 }, { 1095, 10, -3 }, { 2095, 10, -3 }, { 595, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 }, { -405, 10, -3 }, { -405, 10, -3 }, { -905, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { -1905, 10, -3 }, { -2405, 10, -3 }, { -95, 10, -3 }, { -1215, 10, -3 }, { -1025, 10, -3 }, { 1215, 10, -3 }, { 1215, 10, -3 }, { 12027, 10, -4 }, { 5124, 10, -4 }, { -1525, 10, -3 }, { -2215, 10, -3 }, { -595, 10, -3 }, { 1715, 10, -3 }, { 2405, 10, -3 }, { -17973, 10, -4 }, { -24876, 10, -4 }, { -29419, 10, -4 }, { -2715, 10, -3 }, { -18681, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy }, aid1 { 11, 12, 13, 14, 15 }, aid2 { 8, 2, 3, 16, 4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 329, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07338000000000000000000000000000000000000002400 00000000000000000000001E001C080000083CF18007030802C006000900000010000000000000 001600800800009310020080000740001F1602170001F070070000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-1-nitroso-3-[2,4,5-trihydroxy-6-(hydroxymethyl)tet rahydropyran-3-yl]urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-1-nitroso-3-[2,4,5-trihydroxy-6-(hydroxymethyl)-3- oxanyl]urea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-1-nitroso-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxa n-3-yl]urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-1-nitroso-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxa n-3-yl]urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-3-[6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl ]-1-nitroso-urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-1-nitroso-3-(2,4,5-trihydroxy-6-methylol-tetrahydr opyran-3-yl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H17N3O7/c1-2-12(11-18)9(17)10-5-7(15)6(14)4(3-1 3)19-8(5)16/h4-8,13-16H,2-3H2,1H3,(H,10,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IXFMPDXUKARPQP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -11, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "279.10664989" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H17N3O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "279.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 152, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "279.10664989" } }, count { heavy-atom 19, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }