PC-Compounds ::= { { id { id cid 45269894 }, 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, cl, s, o, o, o, n, n, 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, 3, 3, 3, 3, 4, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 19, 20, 5, 6, 8, 21, 13, 11, 18, 31, 13, 32, 10, 12, 13, 25, 11, 14, 15, 26, 27, 28, 16, 29, 17, 30, 17, 33, 34, 19, 20, 22, 23, 35, 36, 37, 24, 38, 24, 39, 40 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 13, below 25, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 71962, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 6001, 10, -3 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 66592, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 } }, y { { 25, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -134, 10, -3 }, { -1866, 10, -3 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { -15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { -19, 10, -2 }, { 5, 10, -1 }, { 112, 10, -2 }, { 5, 10, -1 }, { -231, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { 12, 10, -2 }, { -312, 10, -2 }, { -231, 10, -2 }, { -9631, 10, -4 }, { -181, 10, -2 }, { -20369, 10, -4 }, { 312, 10, -2 }, { 69, 10, -2 }, { 231, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 10, 11, 14, 15, 16, 18, 18, 19, 20, 22, 23 }, aid2 { 12, 11, 14, 15, 16, 17, 17, 19, 20, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 528, 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 5 }, { 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 '00000371E07B30004600000000000000000000000000000000003060 00000000000000014000001E06104000000D0A819820B2C082C000028802255250708200002107 00088801006688082072C19791C42008609000C8C8071C88C08E80000000008200100000000001 040020000000000000'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 "2-[2-(2,6-dichloroanilino)phenyl]-N-methylsulfonyl-propana mide" }, { 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 "2-[2-(2,6-dichloroanilino)phenyl]-N-methylsulfonylpropanam ide" }, { 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 "2-[2-(2,6-dichloroanilino)phenyl]-N-methylsulfonylp ropanamide" }, { 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 "2-[2-(2,6-dichloroanilino)phenyl]-N-methylsulfonylpropanam ide" }, { 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 "2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]-N-methylsulf onyl-propanamide" }, { 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 "2-[2-(2,6-dichloroanilino)phenyl]-N-mesyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H16Cl2N2O3S/c1-10(16(21)20-24(2,22)23)11-6-3-4 -9-14(11)19-15-12(17)7-5-8-13(15)18/h3-10,19H,1-2H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZNEWAVGEUAWOBQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "386.0258689" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H16Cl2N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "387.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NS(=O)(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NS(=O)(=O)C" }, { 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 { 836, 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 "386.0258689" } }, count { heavy-atom 24, 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 -1 } } }