PC-Compound ::= { id { id cid 1883064 }, 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, 55, 56, 57, 58 }, element { cl, s, s, o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 26, 26, 26, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 30, 24, 28, 28, 19, 25, 11, 12, 15, 13, 14, 17, 15, 19, 22, 25, 26, 28, 27, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 16, 18, 21, 43, 44, 45, 20, 23, 20, 27, 24, 46, 47, 48, 49, 50, 51, 52, 25, 29, 53, 54, 30, 31, 32, 33, 55, 34, 56, 34, 57, 58 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 21, ltop 16, lbottom 46, right 24, rtop 2, rbottom 25, 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, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 9499, 10, -3 }, { 81097, 10, -4 }, { 97734, 10, -4 }, { 63301, 10, -4 }, { 65575, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 82788, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 73007, 10, -4 }, { 86856, 10, -4 }, { 80622, 10, -4 }, { 87788, 10, -4 }, { 96801, 10, -4 }, { 100868, 10, -4 }, { 102679, 10, -4 }, { 110813, 10, -4 }, { 112624, 10, -4 }, { 116691, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 57932, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 }, { 87288, 10, -4 }, { 8084, 10, -3 }, { 100157, 10, -4 }, { 113335, 10, -4 }, { 116268, 10, -4 }, { 122857, 10, -4 } }, y { { 42215, 10, -4 }, { -1283, 10, -4 }, { 5103, 10, -4 }, { -42215, 10, -4 }, { 19421, 10, -4 }, { -12215, 10, -4 }, { -2215, 10, -4 }, { -27215, 10, -4 }, { 14809, 10, -4 }, { -37215, 10, -4 }, { -2215, 10, -4 }, { -17215, 10, -4 }, { 2785, 10, -4 }, { -12215, 10, -4 }, { -17215, 10, -4 }, { -12215, 10, -4 }, { 2785, 10, -4 }, { -17215, 10, -4 }, { -32215, 10, -4 }, { -27215, 10, -4 }, { -2215, 10, -4 }, { -32215, 10, -4 }, { -12215, 10, -4 }, { 2785, 10, -4 }, { 1273, 10, -3 }, { 23944, 10, -4 }, { -32215, 10, -4 }, { 6149, 10, -4 }, { 2499, 10, -3 }, { 34125, 10, -4 }, { 169, 10, -2 }, { 3517, 10, -3 }, { 17945, 10, -4 }, { 2708, 10, -3 }, { -3292, 10, -4 }, { 3611, 10, -4 }, { -21965, 10, -4 }, { -21965, 10, -4 }, { 7534, 10, -4 }, { 7534, 10, -4 }, { -11139, 10, -4 }, { -18041, 10, -4 }, { 8154, 10, -4 }, { 5885, 10, -4 }, { -2585, 10, -4 }, { 885, 10, -4 }, { -26846, 10, -4 }, { -35315, 10, -4 }, { -37585, 10, -4 }, { -17585, 10, -4 }, { -9115, 10, -4 }, { -6846, 10, -4 }, { 30129, 10, -4 }, { 25444, 10, -4 }, { 11236, 10, -4 }, { 40834, 10, -4 }, { 12929, 10, -4 }, { 27728, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 15, 16, 18, 19, 29, 29, 30, 31, 32, 33 }, aid2 { 15, 19, 16, 18, 20, 20, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 105, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07BB0006400000000000000000000000001600000003C4080 000000000000010000001E06000000000C02C1D8243300830000089C0621525000A20000600518 0888010806C888E0228193119420086887028889871080000E0000000000010000000000000002 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[(Z)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-thioxo-thiazolidi n-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-pyridine-3-c arbonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[(Z)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-5-t hiazolidinylidene]methyl]-1,4-dimethyl-6-(4-methyl-1-piperazinyl)-2-oxo-3-pyri dinecarbonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[(Z)-[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3 -thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopy ridine-3-carbonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[(Z)-[3-[(2-chlorophenyl)methyl]-4-oxidanylidene-2-sulfany lidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-y l)-2-oxidanylidene-pyridine-3-carbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[(Z)-[3-(2-chlorobenzyl)-4-keto-2-thioxo-thiazolidin-5-yli dene]methyl]-2-keto-1,4-dimethyl-6-(4-methylpiperazino)nicotinonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C24H24ClN5O2S2/c1-15-17(21(28(3)22(31)18(15)13-26)2 9-10-8-27(2)9-11-29)12-20-23(32)30(24(33)34-20)14-16-6-4-5-7-19(16)25/h4-7,12H ,8-11,14H2,1-3H3/b20-12-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "ODAIYMPTBFFVTR-NDENLUEZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 513105995, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H24ClN5O2S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 51406266, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C(=O)N(C(=C1C=C2C(=O)N(C(=S)S2)CC3=CC=CC=C3Cl)N4CCN(CC 4)C)C)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C(=O)N(C(=C1/C=C\2/C(=O)N(C(=S)S2)CC3=CC=CC=C3Cl)N4CCN (CC4)C)C)C#N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 128, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 513105995, 10, -6 } } }, count { heavy-atom 34, 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 } }