PC-Compounds ::= { { id { id cid 56642825 }, 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 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 17, 10, 17, 11, 5, 10, 22, 17, 25, 9, 10, 11, 8, 9, 13, 12, 14, 18, 12, 19, 15, 20, 16, 21, 16, 23, 24 }, order { double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 9, lbottom 11, right 10, rtop 4, rbottom 2, parity opposite, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 36636, 10, -4 }, { 45772, 10, -4 }, { 44727, 10, -4 }, { 34945, 10, -4 }, { 54432, 10, -4 }, { 71753, 10, -4 }, { 71753, 10, -4 }, { 63092, 10, -4 }, { 45772, 10, -4 }, { 54432, 10, -4 }, { 63092, 10, -4 }, { 80692, 10, -4 }, { 80692, 10, -4 }, { 89753, 10, -4 }, { 89753, 10, -4 }, { 29945, 10, -4 }, { 63092, 10, -4 }, { 63092, 10, -4 }, { 8062, 10, -3 }, { 8062, 10, -3 }, { 49334, 10, -4 }, { 9511, 10, -3 }, { 9511, 10, -3 }, { 32424, 10, -4 } }, y { { -3648, 10, -4 }, { 2738, 10, -4 }, { 18671, 10, -4 }, { -11274, 10, -4 }, { -13354, 10, -4 }, { 3671, 10, -4 }, { 3671, 10, -4 }, { 13671, 10, -4 }, { -1329, 10, -4 }, { -1329, 10, -4 }, { 13671, 10, -4 }, { 18671, 10, -4 }, { -1676, 10, -4 }, { 19018, 10, -4 }, { 3463, 10, -4 }, { 13879, 10, -4 }, { -4693, 10, -4 }, { -7529, 10, -4 }, { 24871, 10, -4 }, { -7875, 10, -4 }, { 25217, 10, -4 }, { -15423, 10, -4 }, { 342, 10, -4 }, { 17, 10, -1 }, { -19018, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 13, 14, 15 }, aid2 { 8, 13, 14, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 579, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 0 }, { 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 '00000371C07330004000000000000000000000000001600000002040 00000000000000800000001E04180000000C048180000000006204008C02A05240000008002020 030828010000490800000001000000000080000881420000000000000000000000000000000000 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 "(3Z)-3-(5-thioxo-1,3,4-oxadiazolidin-2-ylidene)naphthalen- 2-one" }, { 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 "(3Z)-3-(5-sulfanylidene-1,3,4-oxadiazolidin-2-ylidene)-2-n aphthalenone" }, { 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 "(3Z)-3-(5-sulfanylidene-1,3,4-oxadiazolidin-2-ylide ne)naphthalen-2-one" }, { 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 "(3Z)-3-(5-sulfanylidene-1,3,4-oxadiazolidin-2-ylidene)naph thalen-2-one" }, { 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 "(3Z)-3-(5-sulfanylidene-1,3,4-oxadiazolidin-2-ylidene)naph thalen-2-one" }, { 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 "(3Z)-3-(5-thioxo-1,3,4-oxadiazolidin-2-ylidene)naphthalen- 2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H8N2O2S/c15-10-6-8-4-2-1-3-7(8)5-9(10)11-13-14 -12(17)16-11/h1-6,13H,(H,14,17)/b11-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CUZFNBNAMVZFJX-LUAWRHEFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "244.03064868" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H8N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "244.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=CC(=C3NNC(=S)O3)C(=O)C=C2C=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC2=C/C(=C/3\NNC(=S)O3)/C(=O)C=C2C=C1" }, { 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 { 824, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "244.03064868" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }