PC-Compound ::= { id { id cid 2209655 }, 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 { cl, s, o, o, 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, c, c, c, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 34, 16, 21, 18, 29, 20, 8, 9, 12, 19, 20, 21, 21, 24, 10, 15, 13, 35, 36, 11, 17, 12, 14, 37, 18, 38, 39, 16, 40, 22, 41, 20, 23, 42, 43, 44, 24, 25, 23, 45, 46, 26, 27, 47, 28, 48, 28, 49, 50, 30, 31, 32, 51, 33, 52, 34, 53, 34, 54 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 14, ltop 11, lbottom 40, right 16, rtop 2, rbottom 20, 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 }, conformers { { x { { 152318, 10, -4 }, { 61391, 10, -4 }, { 122685, 10, -4 }, { 42506, 10, -4 }, { 88826, 10, -4 }, { 45274, 10, -4 }, { 50274, 10, -4 }, { 89908, 10, -4 }, { 96234, 10, -4 }, { 80779, 10, -4 }, { 74134, 10, -4 }, { 79097, 10, -4 }, { 105755, 10, -4 }, { 64189, 10, -4 }, { 98008, 10, -4 }, { 58311, 10, -4 }, { 79751, 10, -4 }, { 113163, 10, -4 }, { 37183, 10, -4 }, { 4837, 10, -3 }, { 53364, 10, -4 }, { 9698, 10, -3 }, { 87851, 10, -4 }, { 40274, 10, -4 }, { 27029, 10, -4 }, { 33424, 10, -4 }, { 2, 10, 0 }, { 23219, 10, -4 }, { 130093, 10, -4 }, { 139614, 10, -4 }, { 12798, 10, -3 }, { 147022, 10, -4 }, { 135388, 10, -4 }, { 144909, 10, -4 }, { 99126, 10, -4 }, { 91335, 10, -4 }, { 76565, 10, -4 }, { 102863, 10, -4 }, { 110654, 10, -4 }, { 61667, 10, -4 }, { 103667, 10, -4 }, { 74092, 10, -4 }, { 116055, 10, -4 }, { 108265, 10, -4 }, { 102002, 10, -4 }, { 87214, 10, -4 }, { 25182, 10, -4 }, { 35408, 10, -4 }, { 1394, 10, -3 }, { 19088, 10, -4 }, { 140924, 10, -4 }, { 122077, 10, -4 }, { 152925, 10, -4 }, { 134078, 10, -4 } }, y { { 31982, 10, -4 }, { 7719, 10, -4 }, { 5114, 10, -4 }, { -9842, 10, -4 }, { -2206, 10, -4 }, { 7705, 10, -4 }, { 23093, 10, -4 }, { -12088, 10, -4 }, { 4511, 10, -4 }, { -16171, 10, -4 }, { -8778, 10, -4 }, { -164, 10, -4 }, { 1454, 10, -4 }, { -9823, 10, -4 }, { -17951, 10, -4 }, { -1733, 10, -4 }, { -26118, 10, -4 }, { 8171, 10, -4 }, { 13583, 10, -4 }, { -1741, 10, -4 }, { 13583, 10, -4 }, { -27898, 10, -4 }, { -31982, 10, -4 }, { 23093, 10, -4 }, { 1126, 10, -3 }, { 30941, 10, -4 }, { 18947, 10, -4 }, { 28854, 10, -4 }, { 11831, 10, -4 }, { 8773, 10, -4 }, { 21605, 10, -4 }, { 1549, 10, -3 }, { 28322, 10, -4 }, { 25265, 10, -4 }, { 9995, 10, -4 }, { 8311, 10, -4 }, { 5495, 10, -4 }, { -403, 10, -3 }, { -2346, 10, -4 }, { -15487, 10, -4 }, { -1542, 10, -3 }, { -28649, 10, -4 }, { 13655, 10, -4 }, { 11971, 10, -4 }, { -31534, 10, -4 }, { -38149, 10, -4 }, { 5342, 10, -4 }, { 36815, 10, -4 }, { 17635, 10, -4 }, { 33477, 10, -4 }, { 2713, 10, -4 }, { 235, 10, -2 }, { 13595, 10, -4 }, { 34382, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 15, 16, 17, 19, 19, 22, 24, 25, 26, 27, 29, 29, 30, 31, 32, 33 }, aid2 { 16, 21, 8, 12, 19, 20, 21, 21, 24, 10, 15, 11, 17, 12, 22, 20, 23, 24, 25, 23, 26, 27, 28, 28, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 773, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B3000440000000000000000000000000162C580003060C0 00000016005801FE00001E06000000000C0EE1DE263DD6F70C1408A8033577740082D82D7137B0 09D8203E7ED88C6EE2C5BB9B963828EEC513C8E9A790C0C00E8020000000020020004000000004 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2Z)-2-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylene]t hiazolo[3,2-a]benzimidazol-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2Z)-2-[[1-[3-(4-chlorophenoxy)propyl]-3-indolyl]methylidene ]-1-thiazolo[3,2-a]benzimidazolone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2Z)-2-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene ]-[1,3]thiazolo[3,2-a]benzimidazol-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2Z)-2-[[1-[3-(4-chloranylphenoxy)propyl]indol-3-yl]methylid ene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2Z)-2-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylene]t hiazolo[3,2-a]benzimidazol-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C27H20ClN3O2S/c28-19-10-12-20(13-11-19)33-15-5-14-3 0-17-18(21-6-1-3-8-23(21)30)16-25-26(32)31-24-9-4-2-7-22(24)29-27(31)34-25/h1- 4,6-13,16-17H,5,14-15H2/b25-16-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "WRWFHJPZKGGDOP-XYGWBWBKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 68, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 485096476, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H20ClN3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 4859846, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)C(=CN2CCCOC3=CC=C(C=C3)Cl)C=C4C(=O)N5C6=CC=CC= C6N=C5S4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)C(=CN2CCCOC3=CC=C(C=C3)Cl)/C=C\4/C(=O)N5C6=CC= CC=C6N=C5S4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 744, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 485096476, 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 } }