PC-Compound ::= { id { id cid 4122268 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { s, o, o, o, o, o, n, n, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 2, 3, 7, 11, 12, 26, 13, 22, 27, 9, 10, 13, 23, 24, 13, 28, 29, 12, 14, 15, 16, 17, 19, 30, 20, 31, 21, 32, 22, 33, 20, 21, 25, 22, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 54641, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 6001, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 125, 10, -2 }, { 2116, 10, -3 }, { 384, 10, -3 }, { -25, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { -75, 10, -2 }, { -375, 10, -2 }, { 13577, 10, -4 }, { 6674, 10, -4 }, { -44, 10, -2 }, { 63, 10, -2 }, { 306, 10, -2 }, { -206, 10, -2 }, { -206, 10, -2 }, { 144, 10, -2 }, { 387, 10, -2 }, { 375, 10, -2 }, { 437, 10, -2 }, { 375, 10, -2 }, { 27869, 10, -4 }, { 194, 10, -2 }, { 17131, 10, -4 }, { 27131, 10, -4 }, { 356, 10, -2 }, { 37869, 10, -4 }, { -2131, 10, -4 }, { -106, 10, -2 }, { -12869, 10, -4 }, { -42869, 10, -4 }, { -406, 10, -2 }, { -32131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 14, 15, 16, 17, 18, 18, 19 }, aid2 { 12, 14, 15, 16, 17, 19, 20, 21, 22, 20, 21, 22 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 581, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3800400000000000000000000000000000000000306000 000000000000014000001E04004000000C0CC1D80632C783000402880225525070C20810212200 0888188F6C880E6722C4B1BB95302865C215D8E807B0E00C0E1040000800001000208000100000 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[2,4-dimethoxy-N-(p-tolylsulfonyl)anilino]-N,N-dimethyl-ac etamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N,N-dime thylacetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N,N-dime thylacetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[(2,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N,N -dimethyl-ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2,4-dimethoxy-N-tosyl-anilino)-N,N-dimethyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H24N2O5S/c1-14-6-9-16(10-7-14)27(23,24)21(13-19( 22)20(2)3)17-11-8-15(25-4)12-18(17)26-5/h6-12H,13H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "IYVHFAHJSLQPGS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 392140593, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H24N2O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 39246926, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)N(C)C)C2=C(C=C(C=C2)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)N(C)C)C2=C(C=C(C=C2)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 845, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 392140593, 10, -6 } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }