PC-Compounds ::= { { id { id cid 24980107 }, 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 }, element { s, s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 16, 17, 17, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 14, 15, 16, 19, 23, 26, 18, 20, 7, 14, 15, 15, 18, 36, 17, 20, 41, 11, 12, 13, 27, 14, 28, 29, 30, 31, 32, 33, 34, 35, 18, 37, 38, 21, 22, 20, 39, 40, 24, 42, 25, 43, 24, 25, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, double, single, 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, single, single, single, double, single, double, 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 }, conformers { { x { { 72437, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 74128, 10, -4 }, { 64347, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 94951, 10, -4 }, { 89073, 10, -4 }, { 104896, 10, -4 }, { 90884, 10, -4 }, { 79128, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98595, 10, -4 }, { 87364, 10, -4 }, { 94646, 10, -4 }, { 104248, 10, -4 }, { 111062, 10, -4 }, { 105544, 10, -4 }, { 96548, 10, -4 }, { 88362, 10, -4 }, { 8522, 10, -3 }, { 49272, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 3366, 10, -3 }, { 7728, 10, -4 }, { -52272, 10, -4 }, { 17728, 10, -4 }, { -12272, 10, -4 }, { 49752, 10, -4 }, { 47673, 10, -4 }, { 32728, 10, -4 }, { -12272, 10, -4 }, { 48137, 10, -4 }, { 40047, 10, -4 }, { 47092, 10, -4 }, { 57272, 10, -4 }, { 41092, 10, -4 }, { 37728, 10, -4 }, { 17728, 10, -4 }, { -22272, 10, -4 }, { 22728, 10, -4 }, { 2728, 10, -4 }, { -7272, 10, -4 }, { -27272, 10, -4 }, { -27272, 10, -4 }, { -42272, 10, -4 }, { -37272, 10, -4 }, { -37272, 10, -4 }, { -57272, 10, -4 }, { 53153, 10, -4 }, { 34087, 10, -4 }, { 37329, 10, -4 }, { 40925, 10, -4 }, { 46443, 10, -4 }, { 53258, 10, -4 }, { 59794, 10, -4 }, { 62936, 10, -4 }, { 5475, 10, -3 }, { 35828, 10, -4 }, { 23554, 10, -4 }, { 16651, 10, -4 }, { 8554, 10, -4 }, { 1651, 10, -4 }, { -9172, 10, -4 }, { -24172, 10, -4 }, { -24172, 10, -4 }, { -40372, 10, -4 }, { -40372, 10, -4 }, { -51903, 10, -4 }, { -60372, 10, -4 }, { -62642, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 17, 17, 21, 22, 23, 23 }, aid2 { 14, 15, 7, 14, 15, 21, 22, 24, 25, 24, 25 } } } } } }, 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 { 459, 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 7 }, { 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 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 '00000371E07BB0006000000000000000000000000001600000003000 0000000000000001C000001E04180000000D0C85D202B3D682C00408AE00257270009208826122 191D8800366C888C2622E4B99B84302874DD13E8E807B040000800400000000000000080000000 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 "2-[2-[(5-isobutyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-ethyl ]sulfanyl-N-(4-methoxyphenyl)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-(4-methoxyphenyl)-2-[[2-[[5-(2-methylpropyl)-1,3,4-thiad iazol-2-yl]amino]-2-oxoethyl]thio]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-(4-methoxyphenyl)-2-[2-[[5-(2-methylpropyl)-1,3,4 -thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetamide" }, { 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-(4-methoxyphenyl)-2-[2-[[5-(2-methylpropyl)-1,3,4-thiadi azol-2-yl]amino]-2-oxoethyl]sulfanylacetamide" }, { 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-(4-methoxyphenyl)-2-[2-[[5-(2-methylpropyl)-1,3,4-thiadi azol-2-yl]amino]-2-oxidanylidene-ethyl]sulfanyl-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-[[2-[(5-isobutyl-1,3,4-thiadiazol-2-yl)amino]-2-keto-eth yl]thio]-N-(4-methoxyphenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H22N4O3S2/c1-11(2)8-16-20-21-17(26-16)19-15(23 )10-25-9-14(22)18-12-4-6-13(24-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,2 1,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VXGIISQTJNNGDW-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 { 31, 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 "394.11333292" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H22N4O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "394.5" }, { 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)CC1=NN=C(S1)NC(=O)CSCC(=O)NC2=CC=C(C=C2)OC" }, { 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)CC1=NN=C(S1)NC(=O)CSCC(=O)NC2=CC=C(C=C2)OC" }, { 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 { 147, 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 "394.11333292" } }, count { heavy-atom 26, 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 } } }