PC-Compound ::= { id { id cid 3551092 }, 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 }, element { s, o, o, o, o, o, o, o, o, o, 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, 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, 1, 1, 2, 2, 3, 3, 4, 5, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 41, 41, 42, 42, 43 }, aid2 { 6, 7, 11, 17, 20, 28, 22, 29, 18, 19, 40, 41, 39, 40, 33, 49, 23, 39, 59, 14, 18, 21, 19, 25, 16, 18, 31, 19, 32, 24, 26, 22, 24, 23, 44, 30, 27, 45, 27, 46, 30, 47, 48, 29, 50, 51, 52, 53, 54, 35, 55, 36, 56, 34, 37, 38, 40, 36, 57, 58, 42, 60, 43, 61, 41, 62, 63, 43, 64, 65 }, order { double, double, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 142525, 10, -4 }, { 159568, 10, -4 }, { 177528, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 137492, 10, -4 }, { 147558, 10, -4 }, { 107961, 10, -4 }, { 9068, 10, -3 }, { 116564, 10, -4 }, { 133884, 10, -4 }, { 81962, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 151166, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 159768, 10, -4 }, { 6426, 10, -3 }, { 168448, 10, -4 }, { 73321, 10, -4 }, { 151127, 10, -4 }, { 6426, 10, -3 }, { 159845, 10, -4 }, { 73321, 10, -4 }, { 168528, 10, -4 }, { 177568, 10, -4 }, { 168486, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 133923, 10, -4 }, { 125282, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 142602, 10, -4 }, { 12532, 10, -3 }, { 90641, 10, -4 }, { 116602, 10, -4 }, { 99282, 10, -4 }, { 142641, 10, -4 }, { 134, 10, -1 }, { 64188, 10, -4 }, { 145746, 10, -4 }, { 64188, 10, -4 }, { 159869, 10, -4 }, { 78678, 10, -4 }, { 128503, 10, -4 }, { 172482, 10, -4 }, { 1645, 10, -2 }, { 183673, 10, -4 }, { 179681, 10, -4 }, { 173868, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 81938, 10, -4 }, { 14796, 10, -3 }, { 119963, 10, -4 }, { 103249, 10, -4 }, { 95278, 10, -4 }, { 148022, 10, -4 }, { 134024, 10, -4 } }, y { { 4841, 10, -4 }, { 35322, 10, -4 }, { 25044, 10, -4 }, { -634, 10, -4 }, { -40634, 10, -4 }, { 13482, 10, -4 }, { -38, 10, -2 }, { -15292, 10, -4 }, { -25359, 10, -4 }, { -259, 10, -4 }, { -192, 10, -4 }, { -10393, 10, -4 }, { -15634, 10, -4 }, { -25634, 10, -4 }, { -15634, 10, -4 }, { -25634, 10, -4 }, { 9874, 10, -4 }, { -10634, 10, -4 }, { -30634, 10, -4 }, { 24908, 10, -4 }, { -10288, 10, -4 }, { 19941, 10, -4 }, { -15426, 10, -4 }, { 19874, 10, -4 }, { -30981, 10, -4 }, { 4908, 10, -4 }, { -25842, 10, -4 }, { 40634, 10, -4 }, { 35461, 10, -4 }, { 9941, 10, -4 }, { -10288, 10, -4 }, { -30981, 10, -4 }, { -10192, 10, -4 }, { -15226, 10, -4 }, { -15426, 10, -4 }, { -25842, 10, -4 }, { -15159, 10, -4 }, { -25226, 10, -4 }, { -15359, 10, -4 }, { -10259, 10, -4 }, { -10326, 10, -4 }, { -25159, 10, -4 }, { -30192, 10, -4 }, { -4088, 10, -4 }, { 22954, 10, -4 }, { -3718, 10, -3 }, { -1292, 10, -4 }, { -28963, 10, -4 }, { 2887, 10, -4 }, { 45409, 10, -4 }, { 45348, 10, -4 }, { 34376, 10, -4 }, { 4129, 10, -3 }, { 6862, 10, -4 }, { -4088, 10, -4 }, { -3718, 10, -3 }, { -12305, 10, -4 }, { -28963, 10, -4 }, { -4193, 10, -4 }, { -12038, 10, -4 }, { -28346, 10, -4 }, { -5561, 10, -4 }, { -5592, 10, -4 }, { -28238, 10, -4 }, { -36392, 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 }, aid1 { 13, 13, 14, 15, 15, 16, 17, 17, 20, 20, 21, 22, 23, 25, 26, 31, 32, 33, 33, 34, 35, 37, 38, 42 }, aid2 { 14, 21, 25, 16, 31, 32, 24, 26, 22, 24, 23, 30, 27, 27, 30, 35, 36, 34, 37, 38, 36, 42, 43, 43 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 119, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3C004000000000000000000000000000000000003460C1 830000000000D15400001E04104000000C0CA1D80230CF82C004028802A5D25872C20810252200 08881946ECC80F263AC4B59F8739AAE6D411DAE9C79DC9E09E8880004400124000910004880024 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-[(9,10-dioxo-2-anthryl)amino]-2-oxo-ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid [2-[(9,10-dioxo-2-anthracenyl)amino]-2-oxoethyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-[[9,10-bis(oxidanylidene)anthracen-2-yl]amino]-2-oxidanyl idene-ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoic acid [2-[(9,10-diketo-2-anthryl)amino]-2-keto-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C31H22N2O9S/c34-28(32-18-9-11-22-24(15-18)30(36)21- 6-2-1-5-20(21)29(22)35)17-42-31(37)23-7-3-4-8-25(23)33-43(38,39)19-10-12-26-27 (16-19)41-14-13-40-26/h1-12,15-16,33H,13-14,17H2,(H,32,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "GGDPNCYMDQATMP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 598104601, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C31H22N2O9S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 59857938, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3C(=O)OCC(=O)NC4=CC 5=C(C=C4)C(=O)C6=CC=CC=C6C5=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1COC2=C(O1)C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3C(=O)OCC(=O)NC4=CC 5=C(C=C4)C(=O)C6=CC=CC=C6C5=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 163, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 598104601, 10, -6 } } }, count { heavy-atom 43, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 44 } }