PC-Compounds ::= { { id { id cid 54579797 }, 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 }, element { cl, cl, cl, s, s, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27 }, aid2 { 23, 24, 25, 19, 20, 19, 15, 18, 11, 12, 15, 13, 14, 16, 17, 18, 19, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 17, 36, 37, 38, 39, 40, 20, 21, 22, 41, 23, 24, 25, 26, 27, 27, 42, 43 }, order { single, single, single, single, single, 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, double, single, single, single, double, double, single, single, double, single, single } }, stereo { planar { left 20, ltop 4, lbottom 18, right 21, rtop 22, rbottom 41, 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, 40, 41, 42, 43 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 55116, 10, -4 }, { 71753, 10, -4 }, { 76698, 10, -4 }, { 39595, 10, -4 }, { 74888, 10, -4 }, { 83022, 10, -4 }, { 56808, 10, -4 }, { 6901, 10, -3 }, { 84833, 10, -4 }, { 73077, 10, -4 }, { 889, 10, -2 }, { 7082, 10, -3 }, { 8709, 10, -3 }, { 60875, 10, -4 }, { 47026, 10, -4 }, { 61808, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 6387, 10, -3 }, { 64703, 10, -4 }, { 844, 10, -2 }, { 90848, 10, -4 }, { 7351, 10, -3 }, { 67061, 10, -4 }, { 9404, 10, -3 }, { 93207, 10, -4 }, { 92754, 10, -4 }, { 89611, 10, -4 }, { 81426, 10, -4 }, { 61307, 10, -4 }, { 54859, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -26873, 10, -4 }, { -26873, 10, -4 }, { -46873, 10, -4 }, { -15941, 10, -4 }, { -9555, 10, -4 }, { 2241, 10, -4 }, { 4763, 10, -4 }, { 19467, 10, -4 }, { 37738, 10, -4 }, { 151, 10, -4 }, { 27557, 10, -4 }, { 20512, 10, -4 }, { 36693, 10, -4 }, { 29648, 10, -4 }, { 10332, 10, -4 }, { 46873, 10, -4 }, { 9286, 10, -4 }, { -1928, 10, -4 }, { -8509, 10, -4 }, { -11873, 10, -4 }, { -16873, 10, -4 }, { -26873, 10, -4 }, { -31873, 10, -4 }, { -31873, 10, -4 }, { -41873, 10, -4 }, { -41873, 10, -4 }, { -46873, 10, -4 }, { 31024, 10, -4 }, { 23097, 10, -4 }, { 14328, 10, -4 }, { 19012, 10, -4 }, { 42878, 10, -4 }, { 38193, 10, -4 }, { 26181, 10, -4 }, { 34108, 10, -4 }, { 44352, 10, -4 }, { 52537, 10, -4 }, { 49395, 10, -4 }, { 15471, 10, -4 }, { 10786, 10, -4 }, { -13773, 10, -4 }, { -44973, 10, -4 }, { -53073, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 22, 23, 24, 25, 26 }, aid2 { 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 655, 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 3 }, { 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 '00000371E07B30006600000000000000000000000001600000003C40 00000000000000010000001E06000000000C02C1D8243200830000088C02215210008200006005 18088A408802C80860228112309020002086008889870080000E00001020008100040000204001 020008000000000000'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 "(5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-thioxo-5 -[(2,3,6-trichlorophenyl)methylene]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 "2021.10.14" }, value sval "(5Z)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-sulfanyli dene-5-[(2,3,6-trichlorophenyl)methylidene]-4-thiazolidinone" }, { 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 "(5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-su lfanylidene-5-[(2,3,6-trichlorophenyl)methylidene]-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 "2021.10.14" }, value sval "(5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-sulfanyli dene-5-[(2,3,6-trichlorophenyl)methylidene]-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 "2021.10.14" }, value sval "(5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]- 2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-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 "2021.10.14" }, value sval "(5Z)-3-[2-keto-2-(4-methylpiperazino)ethyl]-2-thioxo-5-(2, 3,6-trichlorobenzylidene)thiazolidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H16Cl3N3O2S2/c1-21-4-6-22(7-5-21)14(24)9-23-16 (25)13(27-17(23)26)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3/b13-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JZFVSDJYDIBIMS-JYRVWZFOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 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 "462.974952" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H16Cl3N3O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "464.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)Cl)SC2=S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)Cl)/SC2=S" }, { 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 { 101, 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 "462.974952" } }, count { heavy-atom 27, 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 } } }