PC-Compounds ::= { { id { id cid 53384710 }, 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 }, element { cl, cl, s, s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 25, 26, 21, 22, 21, 18, 20, 11, 12, 15, 9, 13, 14, 18, 45, 19, 20, 21, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 16, 17, 38, 39, 40, 41, 42, 43, 44, 19, 46, 47, 22, 23, 24, 48, 25, 26, 27, 28, 29, 49, 29, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 22, ltop 3, lbottom 20, right 23, rtop 24, rbottom 48, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 55116, 10, -4 }, { 71753, 10, -4 }, { 76698, 10, -4 }, { 39595, 10, -4 }, { 104723, 10, -4 }, { 84833, 10, -4 }, { 74888, 10, -4 }, { 56808, 10, -4 }, { 100656, 10, -4 }, { 98845, 10, -4 }, { 9071, 10, -3 }, { 889, 10, -2 }, { 114668, 10, -4 }, { 118736, 10, -4 }, { 120546, 10, -4 }, { 7082, 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 }, { 100223, 10, -4 }, { 106672, 10, -4 }, { 104418, 10, -4 }, { 97136, 10, -4 }, { 85138, 10, -4 }, { 92419, 10, -4 }, { 89333, 10, -4 }, { 82884, 10, -4 }, { 112147, 10, -4 }, { 1244, 10, -2 }, { 121257, 10, -4 }, { 113072, 10, -4 }, { 11553, 10, -3 }, { 12419, 10, -3 }, { 125562, 10, -4 }, { 71243, 10, -4 }, { 61307, 10, -4 }, { 54859, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -19829, 10, -4 }, { -19829, 10, -4 }, { -8896, 10, -4 }, { -251, 10, -3 }, { 9286, 10, -4 }, { 11808, 10, -4 }, { 29648, 10, -4 }, { 27557, 10, -4 }, { 26512, 10, -4 }, { 7196, 10, -4 }, { 20512, 10, -4 }, { 37738, 10, -4 }, { 19467, 10, -4 }, { 36693, 10, -4 }, { 30693, 10, -4 }, { 39829, 10, -4 }, { 22603, 10, -4 }, { 17376, 10, -4 }, { 16331, 10, -4 }, { 5117, 10, -4 }, { -1464, 10, -4 }, { -4829, 10, -4 }, { -9829, 10, -4 }, { -19829, 10, -4 }, { -24829, 10, -4 }, { -24829, 10, -4 }, { -34829, 10, -4 }, { -34829, 10, -4 }, { -39829, 10, -4 }, { 14328, 10, -4 }, { 19012, 10, -4 }, { 40456, 10, -4 }, { 43698, 10, -4 }, { 16749, 10, -4 }, { 13507, 10, -4 }, { 42878, 10, -4 }, { 38193, 10, -4 }, { 25029, 10, -4 }, { 37307, 10, -4 }, { 45492, 10, -4 }, { 4235, 10, -3 }, { 18959, 10, -4 }, { 17587, 10, -4 }, { 26247, 10, -4 }, { 31528, 10, -4 }, { 22516, 10, -4 }, { 17831, 10, -4 }, { -6729, 10, -4 }, { -37929, 10, -4 }, { -37929, 10, -4 }, { -46029, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 24, 25, 26, 27, 28 }, aid2 { 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 673, 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 6 }, { 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 1 }, { 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 5 }, { 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 '00000371E07BB0006600000000000000000000000001600000003C40 00000000000000010000001E06180000000C2AC1D8243200836200088C02215210008200006005 181AA8008802C80860228113309020002096008889870080000E00000000008100000000000001 020000000000000000'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 "2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-t hiazolidin-3-yl]-N-(4-isopropylpiperazin-1-yl)acetamide" }, { 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 "2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfan ylidene-3-thiazolidinyl]-N-(4-propan-2-yl-1-piperazinyl)acetamide" }, { 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 "2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2 -sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylpiperazin-1-yl)ace tamide" }, { 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 "2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfan ylidene-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylpiperazin-1-yl)acetamide" }, { 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 "2-[(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidan ylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylpiperazin-1-yl)e thanamide" }, { 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 "2-[(5Z)-5-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazo lidin-3-yl]-N-(4-isopropylpiperazino)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22Cl2N4O2S2/c1-12(2)23-6-8-24(9-7-23)22-17(26 )11-25-18(27)16(29-19(25)28)10-13-14(20)4-3-5-15(13)21/h3-5,10,12H,6-9,11H2,1- 2H3,(H,22,26)/b16-10-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZROVFBDQCAFQRO-YBEGLDIGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "472.0561237" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22Cl2N4O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC=C3Cl)Cl)SC2=S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC=C3Cl)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 "2021.05.07" }, value fval { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "472.0561237" } }, count { heavy-atom 29, 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 } } }