PC-Compounds ::= { { id { id cid 3140303 }, 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 }, element { s, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 14, 13, 20, 24, 21, 24, 16, 29, 30, 10, 12, 14, 13, 14, 17, 16, 23, 43, 11, 13, 33, 16, 34, 35, 15, 36, 37, 18, 19, 38, 39, 40, 20, 41, 22, 42, 21, 22, 44, 25, 26, 45, 46, 27, 47, 28, 48, 29, 49, 29, 50, 31, 51, 52, 32, 53, 54, 55, 56, 57 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 13, below 33, 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 }, conformers { { x { { 100901, 10, -4 }, { 68743, 10, -4 }, { 138619, 10, -4 }, { 138619, 10, -4 }, { 66359, 10, -4 }, { 33669, 10, -4 }, { 94515, 10, -4 }, { 83689, 10, -4 }, { 71711, 10, -4 }, { 8538, 10, -3 }, { 83301, 10, -4 }, { 103176, 10, -4 }, { 78689, 10, -4 }, { 9347, 10, -3 }, { 111836, 10, -4 }, { 7379, 10, -3 }, { 79621, 10, -4 }, { 120496, 10, -4 }, { 111836, 10, -4 }, { 129156, 10, -4 }, { 129156, 10, -4 }, { 120496, 10, -4 }, { 622, 10, -2 }, { 144455, 10, -4 }, { 54769, 10, -4 }, { 60121, 10, -4 }, { 45258, 10, -4 }, { 50611, 10, -4 }, { 43179, 10, -4 }, { 3159, 10, -3 }, { 22079, 10, -4 }, { 2, 10, 0 }, { 90198, 10, -4 }, { 89497, 10, -4 }, { 84164, 10, -4 }, { 107161, 10, -4 }, { 9919, 10, -3 }, { 73957, 10, -4 }, { 77099, 10, -4 }, { 85285, 10, -4 }, { 120496, 10, -4 }, { 106466, 10, -4 }, { 76319, 10, -4 }, { 120496, 10, -4 }, { 149063, 10, -4 }, { 149063, 10, -4 }, { 56058, 10, -4 }, { 64729, 10, -4 }, { 40651, 10, -4 }, { 49322, 10, -4 }, { 37786, 10, -4 }, { 32453, 10, -4 }, { 15883, 10, -4 }, { 21216, 10, -4 }, { 26064, 10, -4 }, { 18711, 10, -4 }, { 13936, 10, -4 } }, y { { -36924, 10, -4 }, { -22606, 10, -4 }, { -1724, 10, -3 }, { -33335, 10, -4 }, { -10039, 10, -4 }, { 18794, 10, -4 }, { -20287, 10, -4 }, { -32312, 10, -4 }, { 6433, 10, -4 }, { -1622, 10, -3 }, { -6438, 10, -4 }, { -15287, 10, -4 }, { -23651, 10, -4 }, { -30232, 10, -4 }, { -20287, 10, -4 }, { -3348, 10, -4 }, { -41447, 10, -4 }, { -15287, 10, -4 }, { -30287, 10, -4 }, { -20287, 10, -4 }, { -30287, 10, -4 }, { -35287, 10, -4 }, { 9523, 10, -4 }, { -25287, 10, -4 }, { 2832, 10, -4 }, { 19305, 10, -4 }, { 5922, 10, -4 }, { 22395, 10, -4 }, { 15704, 10, -4 }, { 28575, 10, -4 }, { 31666, 10, -4 }, { 41447, 10, -4 }, { -12318, 10, -4 }, { -6222, 10, -4 }, { -299, 10, -4 }, { -10538, 10, -4 }, { -10538, 10, -4 }, { -38925, 10, -4 }, { -47111, 10, -4 }, { -43969, 10, -4 }, { -9087, 10, -4 }, { -33387, 10, -4 }, { 10582, 10, -4 }, { -41487, 10, -4 }, { -29434, 10, -4 }, { -2114, 10, -3 }, { -3232, 10, -4 }, { 23454, 10, -4 }, { 1774, 10, -4 }, { 2846, 10, -3 }, { 28792, 10, -4 }, { 34715, 10, -4 }, { 31449, 10, -4 }, { 25526, 10, -4 }, { 42736, 10, -4 }, { 47512, 10, -4 }, { 40158, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 15, 15, 18, 19, 20, 21, 23, 23, 25, 26, 27, 28 }, aid2 { 11, 18, 19, 20, 22, 21, 22, 25, 26, 27, 28, 29, 29 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 699, 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 6 }, { 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 1 }, { 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 8 }, { 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 '00000371E07B38004000000000000000000000000001624000003060 00000000000048014000001E04100000000C2CE1980733CE83C004008C02255250008208002122 080888018EEC889D663AC4F1BBB6382AECD713CEE807B5D0120E20400100000040004080020000 008000000000000000'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-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-thioxo- imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide" }, { 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-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfany lidene-4-imidazolidinyl]-N-(4-propoxyphenyl)acetamide" }, { 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-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfany lideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide" }, { 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-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfany lideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide" }, { 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-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxidanylidene -2-sulfanylidene-imidazolidin-4-yl]-N-(4-propoxyphenyl)ethanamide" }, { 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-(5-keto-1-methyl-3-piperonyl-2-thioxo-imidazolidin-4-yl) -N-(4-propoxyphenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H25N3O5S/c1-3-10-29-17-7-5-16(6-8-17)24-21(27) 12-18-22(28)25(2)23(32)26(18)13-15-4-9-19-20(11-15)31-14-30-19/h4-9,11,18H,3,1 0,12-14H2,1-2H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LHAYGBIUFLNHHL-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 { 29, 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 "455.15149208" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CC3=CC4=C(C=C3)OCO 4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CC3=CC4=C(C=C3)OCO 4)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 { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.15149208" } }, count { heavy-atom 32, 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 } } }