PC-Compounds ::= { { id { id cid 24686189 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { s, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 29, 29, 30, 31, 32, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 2, 3, 9, 17, 24, 27, 23, 27, 33, 34, 13, 14, 22, 23, 49, 28, 33, 57, 29, 34, 58, 15, 37, 38, 16, 39, 40, 16, 41, 42, 43, 44, 18, 19, 20, 45, 21, 46, 22, 47, 22, 48, 24, 25, 50, 51, 52, 53, 27, 30, 31, 31, 32, 30, 32, 54, 55, 56, 35, 36, 59, 60, 61, 62, 63, 64 }, order { double, double, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 4, top 23, bottom 25, below 50, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 89282, 10, -4 }, { 99282, 10, -4 }, { 79282, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 81192, 10, -4 }, { 97372, 10, -4 }, { 84282, 10, -4 }, { 94282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 78092, 10, -4 }, { 75528, 10, -4 }, { 103036, 10, -4 }, { 100472, 10, -4 }, { 78218, 10, -4 }, { 8493, 10, -3 }, { 93634, 10, -4 }, { 100347, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 3732, 10, -3 }, { 49272, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 } }, y { { -44806, 10, -4 }, { -44806, 10, -4 }, { -44806, 10, -4 }, { 15194, 10, -4 }, { -4806, 10, -4 }, { 30194, 10, -4 }, { 40194, 10, -4 }, { 55194, 10, -4 }, { -54806, 10, -4 }, { -4806, 10, -4 }, { 25194, 10, -4 }, { 55194, 10, -4 }, { -60684, 10, -4 }, { -60684, 10, -4 }, { -70194, 10, -4 }, { -70194, 10, -4 }, { -34806, 10, -4 }, { -29806, 10, -4 }, { -29806, 10, -4 }, { -19806, 10, -4 }, { -19806, 10, -4 }, { -14806, 10, -4 }, { 194, 10, -4 }, { 10194, 10, -4 }, { 15194, 10, -4 }, { 30194, 10, -4 }, { 25194, 10, -4 }, { 30194, 10, -4 }, { 45194, 10, -4 }, { 40194, 10, -4 }, { 25194, 10, -4 }, { 40194, 10, -4 }, { 30194, 10, -4 }, { 60194, 10, -4 }, { 25194, 10, -4 }, { 70194, 10, -4 }, { -55314, 10, -4 }, { -63205, 10, -4 }, { -63205, 10, -4 }, { -55314, 10, -4 }, { -71483, 10, -4 }, { -7636, 10, -3 }, { -7636, 10, -3 }, { -71483, 10, -4 }, { -32906, 10, -4 }, { -32906, 10, -4 }, { -16706, 10, -4 }, { -16706, 10, -4 }, { -1706, 10, -4 }, { 16394, 10, -4 }, { 9825, 10, -4 }, { 18294, 10, -4 }, { 20564, 10, -4 }, { 43294, 10, -4 }, { 18994, 10, -4 }, { 43294, 10, -4 }, { 18994, 10, -4 }, { 58294, 10, -4 }, { 30564, 10, -4 }, { 22094, 10, -4 }, { 19825, 10, -4 }, { 70194, 10, -4 }, { 76394, 10, -4 }, { 70194, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 19, 20, 21, 24, 26, 26, 28, 28, 29, 29 }, aid2 { 18, 19, 20, 21, 22, 22, 25, 30, 31, 31, 32, 30, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 897, 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 "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07BB8004000000000000000000000000001600000003060 00000000000000014000001E04104000000C1CE1D80632C982C00402880225D25872C200102502 00088819486CC80A2632C0F5DD87310864D401D8E987BCC8208E00040040040000000008008008 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-methyl-2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-diacetamidobenzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5-diacetamidobenzoic acid [1-oxo-1-[4-(1-pyrrolidinylsulfonyl)anilino]propan-2-yl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3,5-diacetamidobenzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3,5-diacetamidobenzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1-oxidanylidene-1-[(4-pyrrolidin-1-ylsulfonylphenyl)amino ]propan-2-yl] 3,5-diacetamidobenzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3,5-diacetamidobenzoic acid [2-keto-1-methyl-2-(4-pyrrolidinosulfonylanilino)ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H28N4O7S/c1-15(35-24(32)18-12-20(25-16(2)29)14 -21(13-18)26-17(3)30)23(31)27-19-6-8-22(9-7-19)36(33,34)28-10-4-5-11-28/h6-9,1 2-15H,4-5,10-11H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KGTRALCYFMTOFC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 11, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "516.16787042" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H28N4O7S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "516.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCC2)OC(=O)C3=CC(=CC(=C3 )NC(=O)C)NC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCC2)OC(=O)C3=CC(=CC(=C3 )NC(=O)C)NC(=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 "2021.10.14" }, value fval { 159, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "516.16787042" } }, count { heavy-atom 36, 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 } } }