PC-Compounds ::= { { id { id cid 19700 }, 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 }, element { s, s, s, na, na, 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, 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 }, charge { { aid 4, value 1 }, { aid 5, value 1 }, { aid 6, value -1 }, { aid 9, value -1 }, { aid 12, value -1 }, { aid 16, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 15, 15, 15, 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, 30, 31, 31, 32, 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 { 6, 7, 8, 37, 9, 10, 11, 46, 12, 13, 14, 47, 20, 22, 25, 21, 23, 26, 18, 19, 24, 27, 28, 31, 32, 29, 30, 33, 34, 35, 54, 55, 36, 56, 57, 37, 38, 39, 58, 59, 40, 60, 61, 29, 62, 30, 63, 64, 65, 33, 66, 34, 67, 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, 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, single, single, double, single, double, 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 }, conformers { { x { { 56335, 10, -4 }, { 36688, 10, -4 }, { 153628, 10, -4 }, { 45201, 10, -4 }, { 169904, 10, -4 }, { 54598, 10, -4 }, { 46487, 10, -4 }, { 58071, 10, -4 }, { 40109, 10, -4 }, { 27292, 10, -4 }, { 46085, 10, -4 }, { 160056, 10, -4 }, { 161288, 10, -4 }, { 145967, 10, -4 }, { 52552, 10, -4 }, { 117656, 10, -4 }, { 78263, 10, -4 }, { 71836, 10, -4 }, { 88112, 10, -4 }, { 5898, 10, -3 }, { 107808, 10, -4 }, { 42704, 10, -4 }, { 121076, 10, -4 }, { 74843, 10, -4 }, { 55972, 10, -4 }, { 124084, 10, -4 }, { 75256, 10, -4 }, { 61988, 10, -4 }, { 68828, 10, -4 }, { 5556, 10, -3 }, { 94539, 10, -4 }, { 91532, 10, -4 }, { 104387, 10, -4 }, { 10138, 10, -3 }, { 36276, 10, -4 }, { 130924, 10, -4 }, { 66183, 10, -4 }, { 83504, 10, -4 }, { 6582, 10, -3 }, { 120663, 10, -4 }, { 39696, 10, -4 }, { 137352, 10, -4 }, { 26428, 10, -4 }, { 134344, 10, -4 }, { 66183, 10, -4 }, { 33268, 10, -4 }, { 1472, 10, -2 }, { 83504, 10, -4 }, { 74843, 10, -4 }, { 2, 10, 0 }, { 144192, 10, -4 }, { 2342, 10, -3 }, { 15062, 10, -3 }, { 37334, 10, -4 }, { 44824, 10, -4 }, { 121076, 10, -4 }, { 11497, 10, -3 }, { 55972, 10, -4 }, { 49866, 10, -4 }, { 129453, 10, -4 }, { 128069, 10, -4 }, { 81362, 10, -4 }, { 59867, 10, -4 }, { 70948, 10, -4 }, { 49454, 10, -4 }, { 92419, 10, -4 }, { 87546, 10, -4 }, { 108373, 10, -4 }, { 1035, 10, -2 }, { 88873, 10, -4 }, { 66897, 10, -4 }, { 71926, 10, -4 }, { 64744, 10, -4 }, { 114837, 10, -4 }, { 118543, 10, -4 }, { 126489, 10, -4 }, { 45802, 10, -4 }, { 135231, 10, -4 }, { 24307, 10, -4 }, { 130359, 10, -4 }, { 60814, 10, -4 }, { 88873, 10, -4 }, { 74843, 10, -4 }, { 13894, 10, -4 }, { 146313, 10, -4 }, { 19435, 10, -4 }, { 156726, 10, -4 } }, y { { -3417, 10, -3 }, { 4151, 10, -3 }, { -17015, 10, -4 }, { -47438, 10, -4 }, { -22939, 10, -4 }, { -44018, 10, -4 }, { -32434, 10, -4 }, { -24322, 10, -4 }, { 50907, 10, -4 }, { 4493, 10, -3 }, { 3809, 10, -3 }, { -24676, 10, -4 }, { -10587, 10, -4 }, { -23443, 10, -4 }, { 9132, 10, -4 }, { -14564, 10, -4 }, { -2151, 10, -3 }, { -1385, 10, -3 }, { -19774, 10, -4 }, { 1471, 10, -4 }, { -16301, 10, -4 }, { 7395, 10, -4 }, { -5167, 10, -4 }, { -30907, 10, -4 }, { 18529, 10, -4 }, { -22224, 10, -4 }, { -4453, 10, -4 }, { -15586, 10, -4 }, { 3208, 10, -4 }, { -7926, 10, -4 }, { -27434, 10, -4 }, { -10377, 10, -4 }, { -25698, 10, -4 }, { -864, 10, -3 }, { 15056, 10, -4 }, { -3431, 10, -4 }, { -35907, 10, -4 }, { -35907, 10, -4 }, { 20265, 10, -4 }, { -31622, 10, -4 }, { 24453, 10, -4 }, { -11091, 10, -4 }, { 13319, 10, -4 }, { 5966, 10, -4 }, { -45907, 10, -4 }, { 32113, 10, -4 }, { -9355, 10, -4 }, { -45907, 10, -4 }, { -50907, 10, -4 }, { 2098, 10, -3 }, { 7703, 10, -4 }, { 30377, 10, -4 }, { 42, 10, -4 }, { 4295, 10, -4 }, { 1569, 10, -4 }, { 1033, 10, -4 }, { -4091, 10, -4 }, { 24729, 10, -4 }, { 19605, 10, -4 }, { -25324, 10, -4 }, { -17475, 10, -4 }, { -3376, 10, -4 }, { -21412, 10, -4 }, { 9034, 10, -4 }, { -9002, 10, -4 }, { -3326, 10, -3 }, { -5627, 10, -4 }, { -30447, 10, -4 }, { -2814, 10, -4 }, { -32807, 10, -4 }, { 14159, 10, -4 }, { 21342, 10, -4 }, { 26371, 10, -4 }, { -29501, 10, -4 }, { -37448, 10, -4 }, { -33742, 10, -4 }, { 25529, 10, -4 }, { -16917, 10, -4 }, { 7493, 10, -4 }, { 10716, 10, -4 }, { -49007, 10, -4 }, { -49007, 10, -4 }, { -57107, 10, -4 }, { 19903, 10, -4 }, { 13529, 10, -4 }, { 35126, 10, -4 }, { 1119, 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, 29, 30, 37, 38, 29, 30, 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 "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 151, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07F3C306000000000000000000000000000000000003060 C1820000000000015400001C04000000000C08C1580432C183000002A00324624470C200402102 00088818186498082022C09191842008608000C8C8071080C00E08000080000400001000010000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;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 "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;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 "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phe nyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1- ylidene]methyl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phe nyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1- ylidene]methyl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phe nyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1- ylidene]methyl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "disodium;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 "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C37H36N2O9S3.2Na/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(2 2-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,( H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SGHZXLIDFTYFHQ-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "792.12218275" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C37H34N2Na2O9S3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "792.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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-].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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-].[Na+].[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 203, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "792.12218275" } }, 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 } } }