PC-Compounds ::= { { id { id cid 53462765 }, 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, o, o, o, n, n, n, 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 } }, 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, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 14, 15, 15, 17, 12, 31, 13, 32, 16, 37, 18, 10, 11, 18, 30, 10, 18, 22, 12, 15, 23, 13, 24, 14, 25, 16, 26, 27, 28, 29, 19, 33, 34, 20, 35, 36, 21, 38, 39, 40, 41, 42, 43, 44, 45 }, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 23, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 14, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 11, below 27, 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 { { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 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 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 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 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 2, 10, 0 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 80431, 10, -4 }, { 827, 10, -2 }, { 74231, 10, -4 }, { 71131, 10, -4 }, { 77331, 10, -4 }, { 83531, 10, -4 } }, y { { 155, 10, -3 }, { 155, 10, -3 }, { -2845, 10, -3 }, { -1845, 10, -3 }, { 1155, 10, -3 }, { -345, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { -1845, 10, -3 }, { -1345, 10, -3 }, { -1345, 10, -3 }, { -1845, 10, -3 }, { -1345, 10, -3 }, { -345, 10, -3 }, { -345, 10, -3 }, { 155, 10, -3 }, { 1155, 10, -3 }, { -1345, 10, -3 }, { 1655, 10, -3 }, { 2655, 10, -3 }, { 3155, 10, -3 }, { -2845, 10, -3 }, { -1035, 10, -3 }, { -2155, 10, -3 }, { -1965, 10, -3 }, { 275, 10, -3 }, { 275, 10, -3 }, { 2627, 10, -4 }, { -4276, 10, -4 }, { -2465, 10, -3 }, { -3155, 10, -3 }, { -1535, 10, -3 }, { 17376, 10, -4 }, { 10473, 10, -4 }, { 10724, 10, -4 }, { 17627, 10, -4 }, { 1465, 10, -3 }, { 32376, 10, -4 }, { 25473, 10, -4 }, { 26181, 10, -4 }, { 3465, 10, -3 }, { 36919, 10, -4 }, { -2845, 10, -3 }, { -3465, 10, -3 }, { -2845, 10, -3 } }, style { annotation { wavy, wavy, wavy, wavy, wavy }, aid1 { 11, 12, 13, 14, 15 }, aid2 { 8, 3, 4, 16, 2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 371, 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 "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { 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 "2021.05.07" }, value binary '00000371E07338000000000000000000000000000000000000002400 00000000000000000000001E001C080000083CF18007030802C006000900000010000000000000 000600800800009310020080002740001F1602170001F0700F0000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran -3-yl]-1-methyl-1-nitroso-urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]-1-me thyl-1-nitrosourea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-me thyl-1-nitrosourea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-1-me thyl-1-nitrosourea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[2-butoxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]- 1-methyl-1-nitroso-urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(2-butoxy-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl) -1-methyl-1-nitroso-urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H23N3O7/c1-3-4-5-21-11-8(13-12(19)15(2)14-20)1 0(18)9(17)7(6-16)22-11/h7-11,16-18H,3-6H2,1-2H3,(H,13,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CRYSPCRGLHJZTE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 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 "321.15360008" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H23N3O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "321.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)N(C)N=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCOC1C(C(C(C(O1)CO)O)O)NC(=O)N(C)N=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 141, 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 "321.15360008" } }, count { heavy-atom 22, 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 2 } } }