PC-Compounds ::= { { id { id cid 13689 }, 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 }, element { s, s, p, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 5, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 8, 10, 9, 10, 4, 5, 6, 7, 11, 12, 10, 9, 15, 16, 17, 18, 13, 19, 20, 14, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 2809, 10, -3 }, { 3309, 10, -3 }, { 4777, 10, -3 }, { 49849, 10, -4 }, { 57552, 10, -4 }, { 37988, 10, -4 }, { 45691, 10, -4 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 3618, 10, -3 }, { 5936, 10, -3 }, { 60642, 10, -4 }, { 61439, 10, -4 }, { 70423, 10, -4 }, { 14336, 10, -4 }, { 169, 10, -2 }, { 23738, 10, -4 }, { 17026, 10, -4 }, { 65556, 10, -4 }, { 60223, 10, -4 }, { 60425, 10, -4 }, { 54502, 10, -4 }, { 55374, 10, -4 }, { 62728, 10, -4 }, { 67503, 10, -4 }, { 71712, 10, -4 }, { 76488, 10, -4 }, { 69134, 10, -4 } }, y { { 7129, 10, -4 }, { 22518, 10, -4 }, { 135, 10, -4 }, { -9646, 10, -4 }, { 2215, 10, -4 }, { -1944, 10, -4 }, { 9917, 10, -4 }, { 13007, 10, -4 }, { 22518, 10, -4 }, { 13007, 10, -4 }, { -12736, 10, -4 }, { 11725, 10, -4 }, { -22518, 10, -4 }, { 13804, 10, -4 }, { 15529, 10, -4 }, { 7638, 10, -4 }, { 28684, 10, -4 }, { 23807, 10, -4 }, { -1252, 10, -3 }, { -6597, 10, -4 }, { 17921, 10, -4 }, { 12588, 10, -4 }, { -23807, 10, -4 }, { -28582, 10, -4 }, { -21229, 10, -4 }, { 774, 10, -3 }, { 15093, 10, -4 }, { 19869, 10, -4 } } } } } }, 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 { 241, 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 6 }, { 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 0 }, { 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 5 }, { 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 '00000371C06230026000000000000000000000000001200000000000 00000000000000000000001E04008020000000A4C0028200000001182040000000800001000000 100000000000000000000000000000000000000000000000000000000000000000000000000000 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 "N-diethoxyphosphoryl-1,3-dithiolan-2-imine" }, { 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-diethoxyphosphoryl-1,3-dithiolan-2-imine" }, { 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 "N-diethoxyphosphoryl-1,3-dithiolan-2-imine" }, { 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 "N-diethoxyphosphoryl-1,3-dithiolan-2-imine" }, { 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 "N-diethoxyphosphoryl-1,3-dithiolan-2-imine" }, { 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 "diethoxyphosphoryl(1,3-dithiolan-2-ylidene)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h 3-6H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ILBONRFSLATCRE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 6, 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 "255.01527265" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C7H14NO3PS2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "255.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOP(=O)(N=C1SCCS1)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOP(=O)(N=C1SCCS1)OCC" }, { 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 { 985, 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 "255.01527265" } }, count { heavy-atom 14, 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 -1 } } }