PC-Compounds ::= { { id { id cid 2191016 }, 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 }, element { s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 20, 20, 20, 21, 21, 21 }, aid2 { 18, 19, 19, 22, 20, 22, 18, 22, 8, 15, 16, 17, 19, 10, 11, 12, 13, 14, 12, 23, 13, 24, 25, 26, 17, 27, 28, 29, 30, 31, 32, 33, 18, 21, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 9, lbottom 27, right 17, rtop 7, rbottom 18, 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 }, conformers { { x { { 48147, 10, -4 }, { 63092, 10, -4 }, { 78916, 10, -4 }, { 30934, 10, -4 }, { 64903, 10, -4 }, { 2866, 10, -3 }, { 46456, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 38366, 10, -4 }, { 53147, 10, -4 }, { 84793, 10, -4 }, { 94739, 10, -4 }, { 6897, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 86502, 10, -4 }, { 79221, 10, -4 }, { 9409, 10, -3 }, { 100905, 10, -4 }, { 95387, 10, -4 } }, y { { 27252, 10, -4 }, { 17547, 10, -4 }, { 24592, 10, -4 }, { 31864, 10, -4 }, { 34772, 10, -4 }, { -29772, 10, -4 }, { 1116, 10, -3 }, { -19772, 10, -4 }, { 228, 10, -4 }, { -14772, 10, -4 }, { -14772, 10, -4 }, { -4772, 10, -4 }, { -4772, 10, -4 }, { 10228, 10, -4 }, { -34772, 10, -4 }, { -34772, 10, -4 }, { 15228, 10, -4 }, { 25173, 10, -4 }, { 18592, 10, -4 }, { 32682, 10, -4 }, { 31636, 10, -4 }, { 25637, 10, -4 }, { -17872, 10, -4 }, { -17872, 10, -4 }, { -1672, 10, -4 }, { -1672, 10, -4 }, { 13328, 10, -4 }, { -29403, 10, -4 }, { -37872, 10, -4 }, { -40142, 10, -4 }, { -40142, 10, -4 }, { -37872, 10, -4 }, { -29403, 10, -4 }, { 38642, 10, -4 }, { 354, 10, -2 }, { 2547, 10, -3 }, { 30988, 10, -4 }, { 37802, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 11 }, aid2 { 10, 11, 12, 13, 12, 13 } } } } } }, 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 { 495, 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 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 6 }, { 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 '00000371E07330006000000000000000000000000001000000003000 00000000000000010000001E04000000000C08A1D80632C883000408A80224524C008211002102 100888008864C8082022C0919184200860800048C9871080000E08000000000000001000000000 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 [(4Z)-4-[[4-(dimethylamino)phenyl]methylene]-5-oxo-thiazol-2-yl]sulfanylforma te" }, { 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 "[[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-2-th iazolyl]thio]formic 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 [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl] sulfanylformate" }, { 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 [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfany lformate" }, { 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 [(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxidanylidene-1,3-thiazol-2- yl]sulfanylmethanoate" }, { 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 "[[(4Z)-4-[4-(dimethylamino)benzylidene]-5-keto-2-thiazolin -2-yl]thio]formic 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/C15H16N2O3S2/c1-4-20-15(19)22-14-16-12(13(18)21-1 4)9-10-5-7-11(8-6-10)17(2)3/h5-9H,4H2,1-3H3/b12-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WNEGJFXAROHZJG-XFXZXTDPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 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 "336.06023472" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H16N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "336.4" }, { 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)SC1=NC(=CC2=CC=C(C=C2)N(C)C)C(=O)S1" }, { 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)SC1=N/C(=C\C2=CC=C(C=C2)N(C)C)/C(=O)S1" }, { 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 { 11, 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 "336.06023472" } }, count { heavy-atom 22, 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 } } }