PC-Compounds ::= { { id { id cid 72679346 }, 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, 35, 36, 37, 38, 39, 40 }, element { cl, s, o, o, o, o, n, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 12, 3, 4, 7, 16, 21, 24, 10, 10, 26, 10, 12, 13, 14, 15, 20, 17, 18, 19, 14, 15, 25, 27, 28, 17, 29, 30, 22, 31, 23, 32, 33, 34, 35, 22, 23, 36, 37, 38, 39, 40 }, order { single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 2, lbottom 29, right 17, rtop 11, rbottom 30, parity any, 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, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 } }, y { { -275, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 525, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -475, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -575, 10, -2 }, { 425, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 575, 10, -2 }, { -294, 10, -2 }, { -156, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { 106, 10, -2 }, { 94, 10, -2 }, { 244, 10, -2 }, { 244, 10, -2 }, { -575, 10, -2 }, { -637, 10, -2 }, { -575, 10, -2 }, { 406, 10, -2 }, { 406, 10, -2 }, { 52131, 10, -4 }, { 606, 10, -2 }, { 62869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 11, 12, 13, 16, 18, 19, 21, 21 }, aid2 { 12, 13, 14, 15, 18, 19, 14, 15, 17, 22, 23, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 549, 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 1 }, { 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 5 }, { 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 '00000371E07A38004400000000000000000000000000000000003060 00000000000000014000001E06104000000C0685D822B206804004028802215210708208002425 00088801060EC80C263285B71B80312064C01108AD8798C8008E6000002000010000C000004000 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 "2-chloro-N-[2-(4-methoxyphenyl)vinylsulfonyl]-4-methyl-ben zamide" }, { 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 "2-chloro-N-[2-(4-methoxyphenyl)ethenylsulfonyl]-4-methylbe nzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-N-[2-(4-methoxyphenyl)ethenylsulfonyl]-4-m ethylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-N-[2-(4-methoxyphenyl)ethenylsulfonyl]-4-methylbe nzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloranyl-N-[2-(4-methoxyphenyl)ethenylsulfonyl]-4-methy l-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-N-[2-(4-methoxyphenyl)vinylsulfonyl]-4-methyl-ben zamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H16ClNO4S/c1-12-3-8-15(16(18)11-12)17(20)19-24 (21,22)10-9-13-4-6-14(23-2)7-5-13/h3-11H,1-2H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WGDPLICUMTVYDB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 37, 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 "365.0488569" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H16ClNO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)C(=O)NS(=O)(=O)C=CC2=CC=C(C=C2)OC)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)C(=O)NS(=O)(=O)C=CC2=CC=C(C=C2)OC)Cl" }, { 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 { 808, 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 "365.0488569" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }