PC-Compounds ::= { { id { id cid 5703389 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { cl, s, s, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12 }, aid2 { 13, 4, 5, 7, 10, 9, 13, 14, 8, 14, 9, 15, 11, 16, 17, 18, 12, 19, 13, 20 }, order { single, double, double, single, single, single, single, triple, double, single, single, single, double, single, single, single, single, single, double, single } }, stereo { planar { left 7, ltop 2, lbottom 14, right 8, rtop 9, rbottom 15, parity same, 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 }, conformers { { x { { 2, 10, 0 }, { 60554, 10, -4 }, { 37601, 10, -4 }, { 70335, 10, -4 }, { 50772, 10, -4 }, { 81654, 10, -4 }, { 62633, 10, -4 }, { 55202, 10, -4 }, { 45691, 10, -4 }, { 58475, 10, -4 }, { 42601, 10, -4 }, { 32601, 10, -4 }, { 29511, 10, -4 }, { 72144, 10, -4 }, { 5649, 10, -3 }, { 64539, 10, -4 }, { 57186, 10, -4 }, { 5241, 10, -3 }, { 46245, 10, -4 }, { 28956, 10, -4 } }, y { { -10095, 10, -4 }, { 6378, 10, -4 }, { -12883, 10, -4 }, { 8457, 10, -4 }, { 4299, 10, -4 }, { -9584, 10, -4 }, { -3404, 10, -4 }, { -10095, 10, -4 }, { -7005, 10, -4 }, { 16159, 10, -4 }, { 2506, 10, -4 }, { 2506, 10, -4 }, { -7005, 10, -4 }, { -6494, 10, -4 }, { -16159, 10, -4 }, { 17448, 10, -4 }, { 22224, 10, -4 }, { 1487, 10, -3 }, { 7522, 10, -4 }, { 7522, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 9, 11, 12 }, aid2 { 9, 13, 11, 12, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 387, 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 4 }, { 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 0 }, { 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 2 }, { 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 '00000371807230006400000000000000000000000001200000000000 00000000000000018000001C06000000000802815020B2018000000A940420420070630080200D 10488818000288082022A113108000002080002888060000000000000000000000000000000000 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 "(Z)-3-(5-chloro-2-thienyl)-2-methylsulfonyl-prop-2-enenitr ile" }, { 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 "(Z)-3-(5-chloro-2-thiophenyl)-2-methylsulfonyl-2-propeneni trile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-(5-chlorothiophen-2-yl)-2-methylsulfonylprop- 2-enenitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-(5-chlorothiophen-2-yl)-2-methylsulfonylprop-2-eneni trile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-(5-chloranylthiophen-2-yl)-2-methylsulfonyl-prop-2-e nenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-3-(5-chloro-2-thienyl)-2-mesyl-acrylonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H6ClNO2S2/c1-14(11,12)7(5-10)4-6-2-3-8(9)13-6/h 2-4H,1H3/b7-4-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MEGITKOWIKOEQL-DAXSKMNVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 22, 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 "246.9528485" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H6ClNO2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "247.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CS(=O)(=O)C(=CC1=CC=C(S1)Cl)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CS(=O)(=O)/C(=C\C1=CC=C(S1)Cl)/C#N" }, { 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 { 946, 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 "246.9528485" } }, count { heavy-atom 14, 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 } } }