PC-Compounds ::= { { id { id cid 5743585 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19 }, aid2 { 12, 14, 13, 17, 18, 17, 7, 8, 12, 13, 14, 15, 9, 20, 21, 10, 22, 23, 11, 24, 25, 11, 26, 27, 28, 29, 13, 30, 16, 31, 32, 33, 17, 34, 19, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, 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, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 5, bottom 13, below 30, parity any, type tetrahedral }, planar { left 14, ltop 1, lbottom 6, right 16, rtop 17, rbottom 34, parity same, type planar } }, 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 }, conformers { { x { { 54434, 10, -4 }, { 80125, 10, -4 }, { 35823, 10, -4 }, { 37634, 10, -4 }, { 62524, 10, -4 }, { 67524, 10, -4 }, { 53864, 10, -4 }, { 71184, 10, -4 }, { 53864, 10, -4 }, { 71184, 10, -4 }, { 62524, 10, -4 }, { 62524, 10, -4 }, { 70614, 10, -4 }, { 57524, 10, -4 }, { 73402, 10, -4 }, { 51646, 10, -4 }, { 41701, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 47758, 10, -4 }, { 51743, 10, -4 }, { 73305, 10, -4 }, { 7729, 10, -3 }, { 51743, 10, -4 }, { 47758, 10, -4 }, { 7729, 10, -3 }, { 73305, 10, -4 }, { 66509, 10, -4 }, { 58539, 10, -4 }, { 57, 10, -1 }, { 68386, 10, -4 }, { 77046, 10, -4 }, { 78418, 10, -4 }, { 54168, 10, -4 }, { 27587, 10, -4 }, { 20305, 10, -4 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 } }, y { { -2094, 10, -4 }, { 996, 10, -4 }, { -26739, 10, -4 }, { -9514, 10, -4 }, { 13784, 10, -4 }, { -11604, 10, -4 }, { 18784, 10, -4 }, { 18784, 10, -4 }, { 28784, 10, -4 }, { 28784, 10, -4 }, { 33784, 10, -4 }, { 3784, 10, -4 }, { -2094, 10, -4 }, { -11604, 10, -4 }, { -19694, 10, -4 }, { -19694, 10, -4 }, { -18649, 10, -4 }, { -25694, 10, -4 }, { -33784, 10, -4 }, { 19861, 10, -4 }, { 12958, 10, -4 }, { 12958, 10, -4 }, { 19861, 10, -4 }, { 3461, 10, -3 }, { 27708, 10, -4 }, { 27708, 10, -4 }, { 3461, 10, -3 }, { 38534, 10, -4 }, { 38534, 10, -4 }, { 6599, 10, -4 }, { -23339, 10, -4 }, { -2471, 10, -3 }, { -1605, 10, -3 }, { -25358, 10, -4 }, { -19734, 10, -4 }, { -22976, 10, -4 }, { -3014, 10, -3 }, { -388, 10, -2 }, { -37428, 10, -4 } }, style { annotation { wavy }, aid1 { 12 }, aid2 { 5 } } } } } }, 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 { 391, 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 5 }, { 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 0 }, { 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 '00000371E07330004000000000000000000000000001600000002C00 00000000000000000000001E04000000000800E5C006820803000408880021D258000000004002 1000000088004000440200A0201600000002008020401000000000000000000000000000000000 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 "ethyl (2Z)-2-[3-methyl-4-oxo-5-(1-piperidyl)thiazolidin-2-ylidene]acetate" }, { 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 "(2Z)-2-[3-methyl-4-oxo-5-(1-piperidinyl)-2-thiazolidinylid ene]acetic acid ethyl 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 "ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acet ate" }, { 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 "ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate" }, { 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 "ethyl (2Z)-2-(3-methyl-4-oxidanylidene-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)e thanoate" }, { 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 "(2Z)-2-(4-keto-3-methyl-5-piperidino-thiazolidin-2-ylidene )acetic acid 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/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-1 0)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3/b10-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZCKKHYXUQFTBIK-KTKRTIGZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 16, 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 "284.11946368" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H20N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "284.38" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C=C1N(C(=O)C(S1)N2CCCCC2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)/C=C\1/N(C(=O)C(S1)N2CCCCC2)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 { 752, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "284.11946368" } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }