PC-Compounds ::= { { id { id cid 23700188 }, 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 }, element { cl, s, na, f, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 }, { aid 8, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 7, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23 }, aid2 { 14, 5, 6, 8, 11, 8, 20, 10, 10, 10, 14, 15, 13, 24, 13, 16, 17, 25, 18, 19, 26, 21, 27, 22, 28, 20, 29, 20, 30, 23, 31, 23, 32, 33 }, order { single, double, double, single, single, ionic, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 24, right 13, rtop 25, rbottom 12, 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, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 } }, y { { -2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 5, 10, 0 }, { 181, 10, -2 }, { 169, 10, -2 }, { -219, 10, -2 }, { 319, 10, -2 }, { 319, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { 481, 10, -2 }, { 481, 10, -2 }, { 562, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 12, 12, 14, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 14, 15, 16, 17, 18, 19, 21, 22, 20, 20, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 517, 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 5 }, { 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 4 }, { 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 '00000371C07231204400000000000000000000000000000000003060 00000000000000014000001F06004000000C0285D828B000800000028802215210708200002405 000888010006C8082032819711802100608000088D871888008E00000000000100000000000000 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(2-chloro-4-fluoro-benzoyl)-[(E)-styryl]sulfonyl-az anide" }, { 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 "sodium;[(2-chloro-4-fluorophenyl)-oxomethyl]-[(E)-2-phenyl ethenyl]sulfonylazanide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(2-chloro-4-fluorobenzoyl)-[(E)-2-phenylethe nyl]sulfonylazanide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(2-chloro-4-fluorobenzoyl)-[(E)-2-phenylethenyl]sul fonylazanide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(2-chloranyl-4-fluoranyl-phenyl)carbonyl-[(E)-2-phe nylethenyl]sulfonyl-azanide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;(2-chloro-4-fluoro-benzoyl)-[(E)-styryl]sulfonyl-az anide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H11ClFNO3S.Na/c16-14-10-12(17)6-7-13(14)15(19) 18-22(20,21)9-8-11-4-2-1-3-5-11;/h1-10H,(H,18,19);/q;+1/p-1/b9-8+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SOWZCYCSVVVHCA-HRNDJLQDSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.9951645" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H10ClFNNaO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)C=CS(=O)(=O)[N-]C(=O)C2=C(C=C(C=C2)F)Cl.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)/C=C/S(=O)(=O)[N-]C(=O)C2=C(C=C(C=C2)F)Cl.[Na +]" }, { 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 { 606, 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 "360.9951645" } }, count { heavy-atom 23, 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 2, tautomers -1 } } }