PC-Compounds ::= { { id { id cid 3722386 }, 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 }, element { s, s, s, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 19, 19 }, aid2 { 5, 6, 11, 13, 7, 8, 14, 16, 18, 19, 18, 10, 18, 27, 11, 12, 20, 21, 22, 13, 23, 24, 25, 26, 15, 28, 29, 17, 19, 17, 30, 31, 32, 33, 34 }, order { double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 11, bottom 12, below 20, 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 }, conformers { { x { { 571, 10, -2 }, { 29511, 10, -4 }, { 44411, 10, -4 }, { 60234, 10, -4 }, { 62977, 10, -4 }, { 51222, 10, -4 }, { 23633, 10, -4 }, { 2, 10, 0 }, { 46222, 10, -4 }, { 521, 10, -2 }, { 49009, 10, -4 }, { 621, 10, -2 }, { 6519, 10, -3 }, { 32601, 10, -4 }, { 42601, 10, -4 }, { 37601, 10, -4 }, { 45691, 10, -4 }, { 50289, 10, -4 }, { 48479, 10, -4 }, { 54914, 10, -4 }, { 43345, 10, -4 }, { 45909, 10, -4 }, { 68164, 10, -4 }, { 61452, 10, -4 }, { 6829, 10, -3 }, { 70854, 10, -4 }, { 40056, 10, -4 }, { 26536, 10, -4 }, { 33249, 10, -4 }, { 41749, 10, -4 }, { 33452, 10, -4 }, { 51588, 10, -4 }, { 53619, 10, -4 }, { 52786, 10, -4 } }, y { { -3372, 10, -3 }, { 3372, 10, -3 }, { 6984, 10, -4 }, { -61, 10, -4 }, { -4181, 10, -3 }, { -4181, 10, -3 }, { 4181, 10, -3 }, { 3063, 10, -3 }, { -10242, 10, -4 }, { -18332, 10, -4 }, { -27842, 10, -4 }, { -18332, 10, -4 }, { -27842, 10, -4 }, { 2421, 10, -3 }, { 2421, 10, -3 }, { 39598, 10, -4 }, { 3372, 10, -3 }, { -1106, 10, -4 }, { 1612, 10, -3 }, { -12808, 10, -4 }, { -25321, 10, -4 }, { -33212, 10, -4 }, { -17043, 10, -4 }, { -12166, 10, -4 }, { -33212, 10, -4 }, { -25321, 10, -4 }, { -1089, 10, -3 }, { 22921, 10, -4 }, { 18044, 10, -4 }, { 44206, 10, -4 }, { 44206, 10, -4 }, { 35636, 10, -4 }, { 12652, 10, -4 }, { 20579, 10, -4 } }, style { annotation { wavy }, aid1 { 10 }, aid2 { 9 } } } } } }, 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 { 594, 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 1 }, { 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 4 }, { 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 '00000371C07238007000000000000000000000000001220000000000 00000000000000000000001C04100000000C28C54004800002C0000A8402204200704000004000 190008800800000000002001000400000010002000000000000000000000000000000000000000 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 "(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate" }, { 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-(1,1-dioxo-3-thiolanyl)carbamodithioic acid (1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl 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 "(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate" }, { 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 "(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl N-(1,1-dioxothiolan-3-yl)carbamodithioate" }, { 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 "[1,1-bis(oxidanylidene)-2,5-dihydrothiophen-3-yl]methyl N-[1,1-bis(oxidanylidene)thiolan-3-yl]carbamodithioate" }, { 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-(1,1-diketothiolan-3-yl)carbamodithioic acid (1,1-diketo-2,5-dihydrothiophen-3-yl)methyl 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/C10H15NO4S4/c12-18(13)3-1-8(6-18)5-17-10(16)11-9- 2-4-19(14,15)7-9/h1,9H,2-7H2,(H,11,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MMNRDPFBRPWSHY-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 { -4, 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 "340.98839265" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H15NO4S4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "341.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CS(=O)(=O)CC1NC(=S)SCC2=CCS(=O)(=O)C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CS(=O)(=O)CC1NC(=S)SCC2=CCS(=O)(=O)C2" }, { 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 { 155, 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 "340.98839265" } }, 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 2 } } }