PC-Compounds ::= { { id { id cid 9486915 }, 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 }, element { s, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 7, 9, 11, 15, 10, 6, 9, 10, 9, 18, 17, 29, 30, 10, 14, 11, 12, 31, 32, 33, 34, 20, 35, 36, 14, 16, 19, 37, 16, 21, 38, 39, 40, 41, 22, 24, 23, 42, 43, 44, 45, 23, 46, 25, 26, 47, 27, 48, 28, 49, 50, 51, 52, 28, 53, 54 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 1, lbottom 10, right 14, rtop 37, rbottom 13, parity opposite, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 64347, 10, -4 }, { 3732, 10, -3 }, { 74516, 10, -4 }, { 79128, 10, -4 }, { 78195, 10, -4 }, { 89073, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 74128, 10, -4 }, { 72437, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 94951, 10, -4 }, { 72318, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 76385, 10, -4 }, { 63301, 10, -4 }, { 62372, 10, -4 }, { 70507, 10, -4 }, { 8633, 10, -3 }, { 56494, 10, -4 }, { 60562, 10, -4 }, { 87364, 10, -4 }, { 94646, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 49272, 10, -4 }, { 40611, 10, -4 }, { 99967, 10, -4 }, { 98595, 10, -4 }, { 89935, 10, -4 }, { 68671, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 59851, 10, -4 }, { 73029, 10, -4 }, { 86978, 10, -4 }, { 92496, 10, -4 }, { 85682, 10, -4 }, { 50328, 10, -4 }, { 56918, 10, -4 } }, y { { 19207, 10, -4 }, { -25738, 10, -4 }, { -4587, 10, -4 }, { 12626, 10, -4 }, { 30422, 10, -4 }, { 11581, 10, -4 }, { 9262, 10, -4 }, { -40738, 10, -4 }, { 21286, 10, -4 }, { 5195, 10, -4 }, { -35738, 10, -4 }, { -50738, 10, -4 }, { -5738, 10, -4 }, { 4262, 10, -4 }, { -20738, 10, -4 }, { -10738, 10, -4 }, { 19671, 10, -4 }, { 38512, 10, -4 }, { -10738, 10, -4 }, { -55738, 10, -4 }, { -25738, 10, -4 }, { 47648, 10, -4 }, { -20738, 10, -4 }, { 37467, 10, -4 }, { 55738, 10, -4 }, { 48693, 10, -4 }, { 45557, 10, -4 }, { 54692, 10, -4 }, { 5621, 10, -4 }, { 8863, 10, -4 }, { -34912, 10, -4 }, { -41814, 10, -4 }, { -41564, 10, -4 }, { -34661, 10, -4 }, { -56564, 10, -4 }, { -49661, 10, -4 }, { 7362, 10, -4 }, { -7638, 10, -4 }, { 16027, 10, -4 }, { 24687, 10, -4 }, { 23315, 10, -4 }, { -7638, 10, -4 }, { -50368, 10, -4 }, { -58838, 10, -4 }, { -61107, 10, -4 }, { -31938, 10, -4 }, { -23838, 10, -4 }, { 31803, 10, -4 }, { 61402, 10, -4 }, { 42527, 10, -4 }, { 49341, 10, -4 }, { 54859, 10, -4 }, { 44909, 10, -4 }, { 59708, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 15, 15, 18, 18, 19, 21, 22, 24, 25, 27 }, aid2 { 16, 19, 16, 21, 22, 24, 23, 23, 25, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 589, 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 4 }, { 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 0 }, { 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 7 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 00000000000000014000001E04000000000C0CE1D80633C683000408A802255274008218016022 100988000E6CC80C262284B99B823820E4C61188E98790C0100E00000100000200000000020000 040000000000000000'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 "(5E)-5-[(3-butoxyphenyl)methylene]-3-ethyl-2-(o-tolylimino )thiazolidin-4-one" }, { 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 "(5E)-5-[(3-butoxyphenyl)methylidene]-3-ethyl-2-(2-methylph enyl)imino-4-thiazolidinone" }, { 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 "(5E)-5-[(3-butoxyphenyl)methylidene]-3-ethyl-2-(2-m ethylphenyl)imino-1,3-thiazolidin-4-one" }, { 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 "(5E)-5-[(3-butoxyphenyl)methylidene]-3-ethyl-2-(2-methylph enyl)imino-1,3-thiazolidin-4-one" }, { 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 "(5E)-5-[(3-butoxyphenyl)methylidene]-3-ethyl-2-(2-methylph enyl)imino-1,3-thiazolidin-4-one" }, { 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 "(5E)-5-(3-butoxybenzylidene)-3-ethyl-2-(o-tolylimino)thiaz olidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H26N2O2S/c1-4-6-14-27-19-12-9-11-18(15-19)16-2 1-22(26)25(5-2)23(28-21)24-20-13-8-7-10-17(20)3/h7-13,15-16H,4-6,14H2,1-3H3/b2 1-16+,24-23?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IXHBKTOPOLCEPA-YSKMNUJESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 62, 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 "394.17149925" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCOC1=CC=CC(=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3C)S2)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCOC1=CC=CC(=C1)/C=C/2\C(=O)N(C(=NC3=CC=CC=C3C)S2)CC" }, { 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 { 672, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.17149925" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }