PC-Compounds ::= { { id { id cid 70702460 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 15, 15, 15 }, aid2 { 16, 11, 14, 7, 11, 12, 14, 16, 31, 16, 32, 33, 8, 10, 17, 9, 18, 19, 11, 20, 21, 14, 22, 23, 13, 24, 25, 15, 26, 27, 28, 29, 30 }, order { 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 10, below 17, 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 }, conformers { { x { { 77496, 10, -4 }, { 2, 10, 0 }, { 60554, 10, -4 }, { 37601, 10, -4 }, { 72144, 10, -4 }, { 89086, 10, -4 }, { 45691, 10, -4 }, { 42601, 10, -4 }, { 32601, 10, -4 }, { 55202, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 62633, 10, -4 }, { 2894, 10, -3 }, { 79575, 10, -4 }, { 46661, 10, -4 }, { 48665, 10, -4 }, { 41953, 10, -4 }, { 33249, 10, -4 }, { 26536, 10, -4 }, { 52291, 10, -4 }, { 60087, 10, -4 }, { 39721, 10, -4 }, { 43707, 10, -4 }, { 2682, 10, -3 }, { 22835, 10, -4 }, { 2274, 10, -3 }, { 2894, 10, -3 }, { 3514, 10, -3 }, { 73432, 10, -4 }, { 93693, 10, -4 }, { 90374, 10, -4 } }, y { { 23931, 10, -4 }, { 3857, 10, -4 }, { 2033, 10, -3 }, { 1069, 10, -4 }, { 7458, 10, -4 }, { 11059, 10, -4 }, { 6947, 10, -4 }, { 16458, 10, -4 }, { 16458, 10, -4 }, { 3857, 10, -4 }, { 6947, 10, -4 }, { -8931, 10, -4 }, { -13931, 10, -4 }, { 10548, 10, -4 }, { -23931, 10, -4 }, { 14149, 10, -4 }, { 823, 10, -4 }, { 17747, 10, -4 }, { 22624, 10, -4 }, { 22624, 10, -4 }, { 17747, 10, -4 }, { -1617, 10, -4 }, { 4, 10, -3 }, { -14757, 10, -4 }, { -7854, 10, -4 }, { -8105, 10, -4 }, { -15007, 10, -4 }, { -23931, 10, -4 }, { -30131, 10, -4 }, { -23931, 10, -4 }, { 1394, 10, -4 }, { 15208, 10, -4 }, { 4995, 10, -4 } }, style { annotation { wavy }, aid1 { 7 }, aid2 { 10 } } } } } }, 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 { 306, 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 3 }, { 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 2 }, { 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 4 }, { 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 '00000371E07330004000000000000000000000000001600000000000 00000000000000000000001E04100000000828C18004030003C000000C00011010000000000000 0900000108000080001A00C0000400000017028000011C08000000000000000000000000000000 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 "N-carbamothioyl-2-(5-oxo-1-propyl-pyrrolidin-2-yl)acetamide" }, { 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 "N-carbamothioyl-2-(5-oxo-1-propyl-2-pyrrolidinyl)acetamide" }, { 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 "N-carbamothioyl-2-(5-oxo-1-propylpyrrolidin-2-yl)ac etamide" }, { 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 "N-carbamothioyl-2-(5-oxo-1-propylpyrrolidin-2-yl)acetamide" }, { 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 "N-carbamothioyl-2-(5-oxidanylidene-1-propyl-pyrrolidin-2-y l)ethanamide" }, { 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 "2-(5-keto-1-propyl-pyrrolidin-2-yl)-N-thiocarbamoyl-acetam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H17N3O2S/c1-2-5-13-7(3-4-9(13)15)6-8(14)12-10( 11)16/h7H,2-6H2,1H3,(H3,11,12,14,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CRPIDIWYUDKQPV-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 { 4, 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 "243.10414797" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H17N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "243.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCN1C(CCC1=O)CC(=O)NC(=S)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCN1C(CCC1=O)CC(=O)NC(=S)N" }, { 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 { 108, 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 "243.10414797" } }, count { heavy-atom 16, 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 10 } } }