PC-Compound ::= { id { id cid 6795538 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { s, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 45, 46, 47 }, aid2 { 38, 39, 20, 21, 6, 11, 20, 7, 10, 21, 22, 23, 29, 37, 74, 28, 36, 75, 17, 25, 16, 24, 17, 19, 30, 16, 18, 31, 20, 22, 29, 21, 23, 28, 48, 49, 26, 33, 27, 32, 35, 34, 26, 51, 27, 50, 52, 53, 55, 54, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 70, 71, 72, 68, 69, 73, 41, 43, 40, 42, 45, 46, 44, 47, 44, 76, 45, 77, 47, 78, 46, 79, 80, 81, 83, 82 }, order { single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 14, ltop 20, lbottom 22, right 29, rtop 8, rbottom 54, parity any, type planar }, planar { left 15, ltop 21, lbottom 23, right 28, rtop 9, rbottom 55, parity any, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 67642, 10, -4 }, { 68129, 10, -4 }, { 54921, 10, -4 }, { 51492, 10, -4 }, { 3732, 10, -3 }, { 42357, 10, -4 }, { 2923, 10, -3 }, { 51373, 10, -4 }, { 44131, 10, -4 }, { 3732, 10, -3 }, { 53571, 10, -4 }, { 2866, 10, -3 }, { 65161, 10, -4 }, { 53183, 10, -4 }, { 4232, 10, -3 }, { 63082, 10, -4 }, { 2866, 10, -3 }, { 5773, 10, -3 }, { 3732, 10, -3 }, { 58183, 10, -4 }, { 45411, 10, -4 }, { 43402, 10, -4 }, { 3232, 10, -3 }, { 4614, 10, -3 }, { 45981, 10, -4 }, { 48219, 10, -4 }, { 45981, 10, -4 }, { 48198, 10, -4 }, { 57251, 10, -4 }, { 2, 10, 0 }, { 74672, 10, -4 }, { 3732, 10, -3 }, { 59809, 10, -4 }, { 26443, 10, -4 }, { 3597, 10, -3 }, { 50009, 10, -4 }, { 5544, 10, -3 }, { 61765, 10, -4 }, { 63575, 10, -4 }, { 65386, 10, -4 }, { 59954, 10, -4 }, { 49562, 10, -4 }, { 45942, 10, -4 }, { 69453, 10, -4 }, { 65832, 10, -4 }, { 51819, 10, -4 }, { 5363, 10, -3 }, { 67689, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 40243, 10, -4 }, { 43611, 10, -4 }, { 5135, 10, -3 }, { 63417, 10, -4 }, { 54364, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 76587, 10, -4 }, { 80568, 10, -4 }, { 72756, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 65873, 10, -4 }, { 61098, 10, -4 }, { 53744, 10, -4 }, { 31822, 10, -4 }, { 31363, 10, -4 }, { 31459, 10, -4 }, { 22798, 10, -4 }, { 21427, 10, -4 }, { 40119, 10, -4 }, { 45207, 10, -4 }, { 37965, 10, -4 }, { 6903, 10, -3 }, { 62476, 10, -4 }, { 43396, 10, -4 }, { 39775, 10, -4 }, { 75619, 10, -4 }, { 71998, 10, -4 }, { 49986, 10, -4 }, { 49298, 10, -4 } }, y { { -2005, 10, -4 }, { 61468, 10, -4 }, { -64192, 10, -4 }, { 67854, 10, -4 }, { -6698, 10, -3 }, { 63787, 10, -4 }, { -61102, 10, -4 }, { 34537, 10, -4 }, { -34366, 10, -4 }, { -7698, 10, -3 }, { 77636, 10, -4 }, { -9198, 10, -3 }, { 90507, 10, -4 }, { 51762, 10, -4 }, { -51592, 10, -4 }, { 80726, 10, -4 }, { -8198, 10, -3 }, { 97198, 10, -4 }, { -9698, 10, -3 }, { 60422, 10, -4 }, { -61102, 10, -4 }, { 53841, 10, -4 }, { -51592, 10, -4 }, { 84327, 10, -4 }, { -8198, 10, -3 }, { 94108, 10, -4 }, { -9198, 10, -3 }, { -43501, 10, -4 }, { 42627, 10, -4 }, { -9698, 10, -3 }, { 93597, 10, -4 }, { -10698, 10, -3 }, { 10698, 10, -3 }, { -43501, 10, -4 }, { 4715, 10, -3 }, { -26276, 10, -4 }, { 25401, 10, -4 }, { -10095, 10, -4 }, { 713, 10, -3 }, { 24356, 10, -4 }, { -27321, 10, -4 }, { 17311, 10, -4 }, { -1714, 10, -3 }, { 1522, 10, -3 }, { -19231, 10, -4 }, { -905, 10, -3 }, { 8176, 10, -4 }, { 76577, 10, -4 }, { -7888, 10, -3 }, { -7888, 10, -3 }, { 82411, 10, -4 }, { 98257, 10, -4 }, { -9508, 10, -3 }, { 41979, 10, -4 }, { -44149, 10, -4 }, { -9161, 10, -3 }, { -10008, 10, -3 }, { -102349, 10, -4 }, { 87701, 10, -4 }, { 95513, 10, -4 }, { 99494, 10, -4 }, { -10698, 10, -3 }, { -11318, 10, -3 }, { -10698, 10, -3 }, { 105691, 10, -4 }, { 113044, 10, -4 }, { 108269, 10, -4 }, { 51758, 10, -4 }, { 43002, 10, -4 }, { -39857, 10, -4 }, { -38485, 10, -4 }, { -47146, 10, -4 }, { 42543, 10, -4 }, { 35185, 10, -4 }, { -33718, 10, -4 }, { 29372, 10, -4 }, { -32985, 10, -4 }, { 17959, 10, -4 }, { -16492, 10, -4 }, { 14572, 10, -4 }, { -19879, 10, -4 }, { 316, 10, -3 }, { -3386, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 18, 19, 24, 25, 36, 36, 37, 37, 38, 38, 39, 39, 40, 41, 42, 43 }, aid2 { 17, 25, 16, 24, 17, 19, 16, 18, 29, 28, 26, 27, 26, 27, 41, 43, 40, 42, 45, 46, 44, 47, 44, 45, 47, 46 } } } } } }, 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 { 118, 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 2 }, { 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 8 }, { 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 '00000371F07FB0004000000000000000000000000001020000003060C1 800000000000015400001E04180000000C08C1D80432C182C00008A80325765000920400210A10 1A88993864D8082032E09191842008609C00E8C8C71080800E8804004000100000100800800020 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 "2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-m ethyl-5-oxo-pyrazol-4-ylidene]methylamino]phenyl]sulfanylanilino]methylene]-5- methyl-pyrazol-3-one" }, { 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 "2-(3,4-dimethylphenyl)-4-[[4-[[4-[[1-(3,4-dimethylphenyl)-3- methyl-5-oxo-4-pyrazolylidene]methylamino]phenyl]thio]anilino]methylidene]-5-m ethyl-3-pyrazolone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-m ethyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]sulfanylanilino]methylidene]-5 -methylpyrazol-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(3,4-dimethylphenyl)-4-[[[4-[4-[[1-(3,4-dimethylphenyl)-3- methyl-5-oxidanylidene-pyrazol-4-ylidene]methylamino]phenyl]sulfanylphenyl]ami no]methylidene]-5-methyl-pyrazol-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(3,4-dimethylphenyl)-4-[[4-[[4-[[1-(3,4-dimethylphenyl)-5- keto-3-methyl-2-pyrazolin-4-ylidene]methylamino]phenyl]thio]anilino]methylene] -5-methyl-2-pyrazolin-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C38H36N6O2S/c1-23-7-13-31(19-25(23)3)43-37(45)35(27 (5)41-43)21-39-29-9-15-33(16-10-29)47-34-17-11-30(12-18-34)40-22-36-28(6)42-44 (38(36)46)32-14-8-24(2)26(4)20-32/h7-22,39-40H,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "CXMBIQZYJYQRJO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 78, 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 { 640262045, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C38H36N6O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 64079644, 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=C(C=C1)N2C(=O)C(=CNC3=CC=C(C=C3)SC4=CC=C(C=C4)NC=C5C (=NN(C5=O)C6=CC(=C(C=C6)C)C)C)C(=N2)C)C" }, { 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=C(C=C1)N2C(=O)C(=CNC3=CC=C(C=C3)SC4=CC=C(C=C4)NC=C5C (=NN(C5=O)C6=CC(=C(C=C6)C)C)C)C(=N2)C)C" }, { 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 { 115, 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 { 640262045, 10, -6 } } }, count { heavy-atom 47, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 10 } }