PC-Compounds ::= { { id { id cid 16888 }, 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 }, element { s, s, s, o, 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, h, h, h }, charge { { aid 15, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 5, 5, 8, 9, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 46, 46, 47, 49, 49, 50, 50, 51, 52 }, aid2 { 4, 6, 7, 36, 8, 10, 11, 45, 9, 12, 13, 47, 86, 48, 87, 88, 89, 19, 21, 24, 20, 22, 25, 17, 18, 23, 26, 27, 28, 29, 30, 31, 32, 33, 34, 53, 54, 35, 55, 56, 36, 37, 38, 57, 58, 39, 59, 60, 30, 61, 31, 62, 32, 63, 33, 64, 65, 66, 67, 68, 40, 43, 41, 44, 42, 46, 69, 70, 71, 72, 73, 74, 75, 45, 76, 47, 77, 48, 78, 49, 79, 50, 80, 51, 48, 81, 52, 51, 82, 52, 83, 84, 85 }, order { single, double, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, double, 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 }, conformers { { x { { 56335, 10, -4 }, { 36688, 10, -4 }, { 153628, 10, -4 }, { 54598, 10, -4 }, { 74843, 10, -4 }, { 46487, 10, -4 }, { 58071, 10, -4 }, { 40109, 10, -4 }, { 160056, 10, -4 }, { 27292, 10, -4 }, { 46085, 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 }, { 94539, 10, -4 }, { 91532, 10, -4 }, { 68828, 10, -4 }, { 5556, 10, -3 }, { 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 }, { 66183, 10, -4 }, { 26428, 10, -4 }, { 134344, 10, -4 }, { 33268, 10, -4 }, { 83504, 10, -4 }, { 1472, 10, -2 }, { 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 }, { 92419, 10, -4 }, { 87546, 10, -4 }, { 70948, 10, -4 }, { 49454, 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 }, { 60814, 10, -4 }, { 24307, 10, -4 }, { 130359, 10, -4 }, { 88873, 10, -4 }, { 13894, 10, -4 }, { 146313, 10, -4 }, { 19435, 10, -4 }, { 156726, 10, -4 }, { 48772, 10, -4 }, { 80213, 10, -4 }, { 36123, 10, -4 }, { 166162, 10, -4 } }, y { { -29995, 10, -4 }, { 45685, 10, -4 }, { -1284, 10, -3 }, { -39843, 10, -4 }, { -56732, 10, -4 }, { -28259, 10, -4 }, { -20147, 10, -4 }, { 55082, 10, -4 }, { -205, 10, -2 }, { 49106, 10, -4 }, { 42265, 10, -4 }, { -6412, 10, -4 }, { -19268, 10, -4 }, { 13307, 10, -4 }, { -10389, 10, -4 }, { -17335, 10, -4 }, { -9674, 10, -4 }, { -15598, 10, -4 }, { 5647, 10, -4 }, { -12125, 10, -4 }, { 1157, 10, -3 }, { -992, 10, -4 }, { -26732, 10, -4 }, { 22704, 10, -4 }, { -18049, 10, -4 }, { -277, 10, -4 }, { -11411, 10, -4 }, { -23259, 10, -4 }, { -6201, 10, -4 }, { 7383, 10, -4 }, { -375, 10, -3 }, { -21522, 10, -4 }, { -4465, 10, -4 }, { 19231, 10, -4 }, { 745, 10, -4 }, { -31732, 10, -4 }, { -31732, 10, -4 }, { 2444, 10, -3 }, { -27446, 10, -4 }, { 28628, 10, -4 }, { -6916, 10, -4 }, { -41732, 10, -4 }, { 17494, 10, -4 }, { 10142, 10, -4 }, { 36288, 10, -4 }, { -41732, 10, -4 }, { -5179, 10, -4 }, { -46732, 10, -4 }, { 25155, 10, -4 }, { 11878, 10, -4 }, { 34552, 10, -4 }, { 4218, 10, -4 }, { 8471, 10, -4 }, { 5744, 10, -4 }, { 5208, 10, -4 }, { 85, 10, -4 }, { 28904, 10, -4 }, { 23781, 10, -4 }, { -21149, 10, -4 }, { -133, 10, -2 }, { 799, 10, -4 }, { -17237, 10, -4 }, { -29085, 10, -4 }, { -1452, 10, -4 }, { 13209, 10, -4 }, { -4827, 10, -4 }, { -26272, 10, -4 }, { 1361, 10, -4 }, { -28632, 10, -4 }, { 18335, 10, -4 }, { 25517, 10, -4 }, { 30546, 10, -4 }, { -25326, 10, -4 }, { -33272, 10, -4 }, { -29567, 10, -4 }, { 29704, 10, -4 }, { -12742, 10, -4 }, { -44832, 10, -4 }, { 11668, 10, -4 }, { 14891, 10, -4 }, { -44832, 10, -4 }, { 24078, 10, -4 }, { 17704, 10, -4 }, { 39301, 10, -4 }, { 5294, 10, -4 }, { -41963, 10, -4 }, { -59832, 10, -4 }, { 59832, 10, -4 }, { -19424, 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 { 17, 17, 19, 19, 23, 23, 26, 27, 34, 34, 35, 35, 36, 37, 40, 41, 42, 43, 44, 45, 46, 47, 49, 50 }, aid2 { 26, 27, 30, 31, 36, 37, 30, 31, 40, 43, 41, 44, 42, 46, 45, 47, 48, 49, 50, 51, 48, 52, 51, 52 } } } } } }, charge 1, 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 { 158, 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 11 }, { 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 4 }, { 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 12 }, { 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 '00000371F07F3C006000000000000000000000000000000000003060 C1820000000000015400001E04000800000C0CC1D80432C783000282A00324624470C200402122 000888181E6C98082622C2919384700864C011C8D80790C0E00E28000084000400005000010800 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 "ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-( 4-hydroxy-2-sulfo-phenyl)methylene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophen yl)methyl]ammonium" }, { 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 "ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-( 4-hydroxy-2-sulfophenyl)methylidene]-1-cyclohexa-2,5-dienylidene]-[(3-sulfophe nyl)methyl]ammonium" }, { 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 "ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-( 4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophe nyl)methyl]azanium" }, { 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 "ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-( 4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophe nyl)methyl]azanium" }, { 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 "ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-( 4-oxidanyl-2-sulfo-phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfop henyl)methyl]azanium" }, { 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 "ethyl-[4-[[4-[ethyl-(3-sulfobenzyl)amino]phenyl]-(4-hydrox y-2-sulfo-phenyl)methylene]cyclohexa-2,5-dien-1-ylidene]-(3-sulfobenzyl)ammoni um" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41, 42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31( 18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3 ,41,42,43,44,45,46,47,48,49)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VVJKKKDJADMKNM-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "765.16103390" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C37H37N2O10S3+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "765.9" }, { 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=C(C=C(C=C5)O)S(=O)(=O)O" }, { 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=C(C=C(C=C5)O)S(=O)(=O)O" }, { 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 { 215, 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 "765.16103390" } }, count { heavy-atom 52, 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 -1 } } }