PC-Compound ::= { id { id cid 17559 }, 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, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95 }, element { s, s, s, o, o, o, o, o, o, o, 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, 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, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 7, value -1 }, { aid 10, value -1 }, { aid 14, value 1 }, { aid 15, value 1 }, { aid 16, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 47, 48, 48, 49, 50, 50, 51, 51, 52, 53 }, aid2 { 4, 5, 6, 37, 7, 8, 9, 46, 10, 11, 12, 47, 20, 22, 25, 21, 23, 26, 88, 89, 90, 91, 92, 93, 94, 95, 18, 19, 24, 27, 28, 29, 30, 31, 32, 33, 34, 35, 54, 55, 36, 56, 57, 37, 38, 39, 58, 59, 40, 60, 61, 31, 62, 32, 63, 33, 66, 34, 67, 64, 65, 68, 69, 41, 43, 42, 44, 45, 48, 70, 71, 72, 73, 74, 75, 76, 46, 77, 47, 78, 50, 79, 51, 80, 49, 81, 52, 53, 49, 82, 83, 52, 84, 53, 85, 86, 87 }, order { single, double, double, single, single, double, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, double, single, single, single, single, single, single, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95 }, conformers { { x { { 63278, 10, -4 }, { 56939, 10, -4 }, { 161939, 10, -4 }, { 63278, 10, -4 }, { 53278, 10, -4 }, { 63278, 10, -4 }, { 61939, 10, -4 }, { 48278, 10, -4 }, { 65599, 10, -4 }, { 166939, 10, -4 }, { 170599, 10, -4 }, { 153278, 10, -4 }, { 66939, 10, -4 }, { 126939, 10, -4 }, { 5369, 10, -4 }, { 100669, 10, -4 }, { 86939, 10, -4 }, { 81939, 10, -4 }, { 96939, 10, -4 }, { 71939, 10, -4 }, { 116939, 10, -4 }, { 56939, 10, -4 }, { 131939, 10, -4 }, { 81939, 10, -4 }, { 71939, 10, -4 }, { 131939, 10, -4 }, { 86939, 10, -4 }, { 71939, 10, -4 }, { 101939, 10, -4 }, { 101939, 10, -4 }, { 81939, 10, -4 }, { 66939, 10, -4 }, { 111939, 10, -4 }, { 111939, 10, -4 }, { 51939, 10, -4 }, { 141939, 10, -4 }, { 73278, 10, -4 }, { 90599, 10, -4 }, { 81939, 10, -4 }, { 126939, 10, -4 }, { 56939, 10, -4 }, { 146939, 10, -4 }, { 41939, 10, -4 }, { 146939, 10, -4 }, { 73278, 10, -4 }, { 51939, 10, -4 }, { 156939, 10, -4 }, { 90599, 10, -4 }, { 81939, 10, -4 }, { 36939, 10, -4 }, { 156939, 10, -4 }, { 41939, 10, -4 }, { 161939, 10, -4 }, { 51113, 10, -4 }, { 58015, 10, -4 }, { 133015, 10, -4 }, { 126113, 10, -4 }, { 73015, 10, -4 }, { 66113, 10, -4 }, { 136688, 10, -4 }, { 136688, 10, -4 }, { 93139, 10, -4 }, { 68839, 10, -4 }, { 85039, 10, -4 }, { 60739, 10, -4 }, { 98839, 10, -4 }, { 98839, 10, -4 }, { 115039, 10, -4 }, { 115039, 10, -4 }, { 95968, 10, -4 }, { 81939, 10, -4 }, { 88139, 10, -4 }, { 81939, 10, -4 }, { 121569, 10, -4 }, { 123839, 10, -4 }, { 132308, 10, -4 }, { 63139, 10, -4 }, { 143839, 10, -4 }, { 38839, 10, -4 }, { 143839, 10, -4 }, { 67909, 10, -4 }, { 95968, 10, -4 }, { 81939, 10, -4 }, { 30739, 10, -4 }, { 160039, 10, -4 }, { 38839, 10, -4 }, { 168139, 10, -4 }, { 10739, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 8469, 10, -4 }, { 106038, 10, -4 }, { 953, 10, -2 }, { 97569, 10, -4 }, { 103769, 10, -4 } }, y { { 212, 10, -2 }, { 104142, 10, -4 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 312, 10, -2 }, { 112803, 10, -4 }, { 109142, 10, -4 }, { 99142, 10, -4 }, { 1754, 10, -3 }, { 312, 10, -2 }, { 212, 10, -2 }, { 69501, 10, -4 }, { 3486, 10, -3 }, { 71771, 10, -4 }, { 138172, 10, -4 }, { 3486, 10, -3 }, { 4352, 10, -3 }, { 3486, 10, -3 }, { 60841, 10, -4 }, { 3486, 10, -3 }, { 69501, 10, -4 }, { 4352, 10, -3 }, { 262, 10, -2 }, { 78162, 10, -4 }, { 262, 10, -2 }, { 52181, 10, -4 }, { 4352, 10, -3 }, { 262, 10, -2 }, { 4352, 10, -3 }, { 60841, 10, -4 }, { 52181, 10, -4 }, { 262, 10, -2 }, { 4352, 10, -3 }, { 78162, 10, -4 }, { 4352, 10, -3 }, { 212, 10, -2 }, { 212, 10, -2 }, { 78162, 10, -4 }, { 1754, 10, -3 }, { 86822, 10, -4 }, { 3486, 10, -3 }, { 78162, 10, -4 }, { 52181, 10, -4 }, { 112, 10, -2 }, { 95482, 10, -4 }, { 3486, 10, -3 }, { 112, 10, -2 }, { 62, 10, -2 }, { 86822, 10, -4 }, { 52181, 10, -4 }, { 95482, 10, -4 }, { 4352, 10, -3 }, { 67381, 10, -4 }, { 63396, 10, -4 }, { 49626, 10, -4 }, { 45641, 10, -4 }, { 84267, 10, -4 }, { 80282, 10, -4 }, { 22215, 10, -4 }, { 30185, 10, -4 }, { 52181, 10, -4 }, { 38151, 10, -4 }, { 6621, 10, -3 }, { 52181, 10, -4 }, { 20831, 10, -4 }, { 4889, 10, -3 }, { 20831, 10, -4 }, { 4889, 10, -3 }, { 243, 10, -2 }, { 71962, 10, -4 }, { 78162, 10, -4 }, { 84362, 10, -4 }, { 2064, 10, -3 }, { 1217, 10, -3 }, { 1444, 10, -3 }, { 86822, 10, -4 }, { 29491, 10, -4 }, { 72792, 10, -4 }, { 5755, 10, -3 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 86822, 10, -4 }, { 5755, 10, -3 }, { 100851, 10, -4 }, { 4352, 10, -3 }, { 74871, 10, -4 }, { 68671, 10, -4 }, { 7714, 10, -3 }, { 66401, 10, -4 }, { 141272, 10, -4 }, { 135072, 10, -4 }, { 143541, 10, -4 }, { 132803, 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 { 18, 18, 20, 20, 24, 24, 27, 28, 35, 35, 36, 36, 37, 38, 41, 42, 43, 44, 45, 46, 47, 48, 50, 51 }, aid2 { 27, 28, 31, 32, 37, 38, 31, 32, 41, 43, 42, 44, 45, 48, 46, 47, 50, 51, 49, 52, 53, 49, 52, 53 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 151, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07FBC006000000000000000000000000000000000003060C1 820000000000015400001C04100000000C08C1580432C183000002A00324624470C20040210200 088818186498082022C09191842008608000C8C8071080C00E0800008000040000100001000008 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "diammonium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phe nyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene] methyl]benzenesulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "diammonium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phe nyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-1-cyclohexa-2,5-dienylidene] methyl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phen yl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-y lidene]methyl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phen yl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-y lidene]methyl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "diammonium;2-[[4-[ethyl-(3-sulfonatobenzyl)amino]phenyl]-[4- [ethyl-(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene]methyl]besylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49( 40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22 -18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H 2-,40,41,42,43,44,45,46,47,48);2*1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "HMEKVHWROSNWPD-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 782211392, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C37H42N4O9S3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 78294578, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+] (CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[NH4+].[NH4+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+] (CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[NH4+].[NH4+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 205, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 782211392, 10, -6 } } }, count { heavy-atom 53, 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 3, tautomers 1 } }