PC-Compound ::= { id { id cid 5361 }, 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, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126 }, element { s, s, s, s, s, s, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 8, 9, 10, 15, 16, 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, 36, 37, 37, 37, 38, 38, 39, 39, 40, 41, 42, 43, 44, 45, 46, 46, 47, 47, 48, 49, 50, 51, 52, 52, 53, 53, 54, 55, 56, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 69, 70, 70, 70, 71, 71, 71, 72, 73, 74, 74, 75, 75, 76, 76, 77, 77, 78, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 85 }, aid2 { 7, 13, 14, 41, 8, 11, 12, 40, 10, 19, 20, 43, 9, 17, 18, 42, 16, 21, 22, 49, 15, 23, 24, 48, 97, 98, 100, 99, 104, 103, 57, 56, 72, 73, 86, 44, 56, 95, 45, 57, 96, 62, 72, 109, 63, 73, 110, 78, 86, 125, 79, 86, 126, 39, 41, 44, 38, 40, 45, 42, 47, 43, 46, 51, 50, 52, 53, 54, 55, 49, 88, 48, 87, 51, 50, 89, 90, 55, 92, 54, 91, 94, 93, 58, 59, 60, 64, 61, 65, 62, 102, 63, 101, 67, 66, 68, 105, 69, 106, 69, 71, 68, 70, 108, 107, 114, 115, 116, 111, 112, 113, 74, 75, 76, 81, 77, 80, 78, 118, 79, 117, 82, 83, 85, 120, 84, 119, 84, 122, 85, 121, 123, 124 }, order { single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, double, single, double, 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, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126 }, conformers { { x { { 46351, 10, -4 }, { 240625, 10, -4 }, { 68834, 10, -4 }, { 27963, 10, -3 }, { 3403, 10, -3 }, { 269284, 10, -4 }, { 41351, 10, -4 }, { 245624, 10, -4 }, { 28963, 10, -3 }, { 68718, 10, -4 }, { 231964, 10, -4 }, { 235624, 10, -4 }, { 3769, 10, -3 }, { 5501, 10, -3 }, { 274284, 10, -4 }, { 25369, 10, -4 }, { 279746, 10, -4 }, { 279515, 10, -4 }, { 78834, 10, -4 }, { 58835, 10, -4 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 260624, 10, -4 }, { 277945, 10, -4 }, { 238738, 10, -4 }, { 88948, 10, -4 }, { 113847, 10, -4 }, { 188741, 10, -4 }, { 163643, 10, -4 }, { 7385, 10, -3 }, { 238938, 10, -4 }, { 113646, 10, -4 }, { 20364, 10, -3 }, { 148544, 10, -4 }, { 163443, 10, -4 }, { 6001, 10, -3 }, { 254284, 10, -4 }, { 264284, 10, -4 }, { 6001, 10, -3 }, { 249284, 10, -4 }, { 5135, 10, -3 }, { 269631, 10, -4 }, { 6895, 10, -3 }, { 6895, 10, -3 }, { 248938, 10, -4 }, { 5135, 10, -3 }, { 269284, 10, -4 }, { 264284, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 254284, 10, -4 }, { 264493, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 254076, 10, -4 }, { 83849, 10, -4 }, { 233839, 10, -4 }, { 88748, 10, -4 }, { 223839, 10, -4 }, { 98748, 10, -4 }, { 218739, 10, -4 }, { 103647, 10, -4 }, { 20874, 10, -3 }, { 83649, 10, -4 }, { 21894, 10, -3 }, { 203841, 10, -4 }, { 98547, 10, -4 }, { 88549, 10, -4 }, { 20894, 10, -3 }, { 103447, 10, -4 }, { 193841, 10, -4 }, { 118746, 10, -4 }, { 193641, 10, -4 }, { 128745, 10, -4 }, { 188541, 10, -4 }, { 133645, 10, -4 }, { 178542, 10, -4 }, { 143644, 10, -4 }, { 173442, 10, -4 }, { 193441, 10, -4 }, { 133845, 10, -4 }, { 148744, 10, -4 }, { 178342, 10, -4 }, { 143845, 10, -4 }, { 188341, 10, -4 }, { 158543, 10, -4 }, { 275484, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 251184, 10, -4 }, { 83368, 10, -4 }, { 267613, 10, -4 }, { 250956, 10, -4 }, { 83368, 10, -4 }, { 70688, 10, -4 }, { 233605, 10, -4 }, { 35151, 10, -4 }, { 242524, 10, -4 }, { 74052, 10, -4 }, { 292792, 10, -4 }, { 221777, 10, -4 }, { 101909, 10, -4 }, { 2, 10, 0 }, { 271184, 10, -4 }, { 7745, 10, -3 }, { 222102, 10, -4 }, { 205903, 10, -4 }, { 85387, 10, -4 }, { 116684, 10, -4 }, { 206678, 10, -4 }, { 193913, 10, -4 }, { 187642, 10, -4 }, { 19377, 10, -3 }, { 98042, 10, -4 }, { 106484, 10, -4 }, { 108852, 10, -4 }, { 175504, 10, -4 }, { 130483, 10, -4 }, { 130808, 10, -4 }, { 19964, 10, -3 }, { 17518, 10, -3 }, { 154944, 10, -4 }, { 147007, 10, -4 }, { 191379, 10, -4 }, { 145382, 10, -4 }, { 160281, 10, -4 } }, y { { -5076, 10, -4 }, { 23758, 10, -4 }, { 33931, 10, -4 }, { 1273, 10, -4 }, { 23585, 10, -4 }, { 36077, 10, -4 }, { -13736, 10, -4 }, { 32417, 10, -4 }, { 1388, 10, -4 }, { 4393, 10, -3 }, { 28758, 10, -4 }, { 15097, 10, -4 }, { -75, 10, -4 }, { -10075, 10, -4 }, { 44738, 10, -4 }, { 28585, 10, -4 }, { -8726, 10, -4 }, { 11272, 10, -4 }, { 34047, 10, -4 }, { 33816, 10, -4 }, { 14925, 10, -4 }, { 32245, 10, -4 }, { 41077, 10, -4 }, { 31077, 10, -4 }, { -16046, 10, -4 }, { 3007, 10, -4 }, { -5941, 10, -4 }, { -15468, 10, -4 }, { -23839, 10, -4 }, { -5478, 10, -4 }, { 1273, 10, -4 }, { -23261, 10, -4 }, { -24301, 10, -4 }, { -32325, 10, -4 }, { -41158, 10, -4 }, { 8585, 10, -4 }, { 10097, 10, -4 }, { 10097, 10, -4 }, { 18585, 10, -4 }, { 18757, 10, -4 }, { 3585, 10, -4 }, { 1157, 10, -4 }, { 23932, 10, -4 }, { 3239, 10, -4 }, { 1157, 10, -4 }, { 23585, 10, -4 }, { 18757, 10, -4 }, { 27417, 10, -4 }, { 18585, 10, -4 }, { 8585, 10, -4 }, { 27417, 10, -4 }, { -7903, 10, -4 }, { 18793, 10, -4 }, { 8377, 10, -4 }, { -7903, 10, -4 }, { -5594, 10, -4 }, { -7329, 10, -4 }, { -14312, 10, -4 }, { -7213, 10, -4 }, { -14428, 10, -4 }, { -15815, 10, -4 }, { -23145, 10, -4 }, { -157, 10, -2 }, { -22913, 10, -4 }, { 1504, 10, -4 }, { -6982, 10, -4 }, { -31747, 10, -4 }, { -31631, 10, -4 }, { 162, 10, -3 }, { -40464, 10, -4 }, { -6866, 10, -4 }, { -14659, 10, -4 }, { -24186, 10, -4 }, { -14774, 10, -4 }, { -32788, 10, -4 }, { -23492, 10, -4 }, { -32672, 10, -4 }, { -23608, 10, -4 }, { -41274, 10, -4 }, { -41505, 10, -4 }, { -6173, 10, -4 }, { -15006, 10, -4 }, { -49991, 10, -4 }, { -6288, 10, -4 }, { -50107, 10, -4 }, { -32441, 10, -4 }, { 18757, 10, -4 }, { 29785, 10, -4 }, { 5485, 10, -4 }, { 32786, 10, -4 }, { 21914, 10, -4 }, { -13261, 10, -4 }, { -13261, 10, -4 }, { 5256, 10, -4 }, { -10812, 10, -4 }, { 4435, 10, -4 }, { -13736, 10, -4 }, { 37786, 10, -4 }, { 47092, 10, -4 }, { -3945, 10, -4 }, { -2122, 10, -3 }, { -9094, 10, -4 }, { 25485, 10, -4 }, { 50107, 10, -4 }, { -22842, 10, -4 }, { 6837, 10, -4 }, { 7025, 10, -4 }, { -36964, 10, -4 }, { -28666, 10, -4 }, { -29706, 10, -4 }, { -667, 10, -4 }, { -6795, 10, -4 }, { -13066, 10, -4 }, { -43502, 10, -4 }, { -45869, 10, -4 }, { -37427, 10, -4 }, { -27267, 10, -4 }, { -28825, 10, -4 }, { -768, 10, -4 }, { -41577, 10, -4 }, { -55324, 10, -4 }, { -15078, 10, -4 }, { -955, 10, -4 }, { -55512, 10, -4 }, { -37658, 10, -4 }, { -46491, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 52, 53, 58, 58, 59, 59, 60, 61, 62, 63, 64, 65, 66, 67, 74, 74, 75, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, aid2 { 39, 41, 44, 38, 40, 45, 42, 47, 43, 46, 51, 50, 52, 53, 54, 55, 49, 48, 51, 50, 55, 54, 60, 64, 61, 65, 62, 63, 67, 66, 68, 69, 69, 68, 76, 81, 77, 80, 78, 79, 82, 83, 85, 84, 84, 85 } } } } } }, 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 { 302, 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 23 }, { 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 12 }, { 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 16 }, { 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 '00000371F07FBE007000000000000000000000000000000000003060C1 830000000000C15400001E04100800000C0881D80033C1C2C00082880225525070C20040250200 0888190064C8882032C0959184210C689402C8C9A71C88808ED00400C040160000A0080180802C 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 "8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-napht hyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]ami no]naphthalene-1,3,5-trisulfonic acid" }, { 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 "8-[[[4-methyl-3-[[[3-[[[3-[[2-methyl-5-[oxo-[(4,6,8-trisulfo -1-naphthalenyl)amino]methyl]anilino]-oxomethyl]anilino]-oxomethyl]amino]pheny l]-oxomethyl]amino]phenyl]-oxomethyl]amino]naphthalene-1,3,5-trisulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthal en-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl ]amino]naphthalene-1,3,5-trisulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthal en-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino] phenyl]carbonylamino]naphthalene-1,3,5-trisulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-napht hyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]ami no]naphthalene-1,3,5-trisulfonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83 (69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27 -5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2) 50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79) 80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)( H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "FIAFUQMPZJWCLV-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 { 15, 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 { 1296046908, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C51H40N6O23S6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 12972797, 10, -4 } }, { 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)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O) (=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C( =O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)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)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O) (=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C( =O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)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 { 534, 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 { 1296046908, 10, -6 } } }, count { heavy-atom 86, 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 155 } }