PC-Compounds ::= { { id { id cid 71301429 }, 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, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158 }, element { co, cl, cl, cl, cl, s, s, s, s, s, s, na, na, na, na, f, f, f, f, 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, n, n, n, n, n, n, n, n, n, n, 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, 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 12, value 1 }, { aid 13, value 1 }, { aid 14, value 1 }, { aid 15, value 1 }, { aid 64, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 42, 42, 43, 43, 43, 44, 45, 46, 46, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 55, 55, 56, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 65, 67, 67, 68, 68, 69, 69, 70, 70, 71, 73, 73, 74, 74, 75, 75, 75, 76, 76, 77, 77, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 84, 85, 86, 87, 87, 88, 89, 90, 91, 92, 92, 93, 94, 95, 95, 96, 96, 97, 97, 98, 98, 99, 99, 100, 100, 101, 101, 102, 102, 106, 106, 107, 107, 112, 113, 116, 117 }, aid2 { 20, 21, 22, 23, 24, 25, 26, 27, 28, 64, 111, 115, 116, 117, 20, 30, 31, 70, 21, 32, 33, 73, 22, 34, 35, 74, 23, 36, 37, 77, 24, 38, 39, 81, 25, 40, 41, 82, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 67, 128, 68, 129, 69, 130, 66, 45, 64, 44, 66, 92, 65, 71, 47, 72, 78, 90, 105, 145, 93, 108, 152, 94, 109, 153, 105, 108, 103, 112, 156, 104, 113, 157, 105, 111, 108, 111, 110, 114, 158, 109, 114, 109, 115, 114, 115, 112, 120, 113, 121, 118, 120, 119, 121, 65, 66, 75, 72, 76, 71, 79, 78, 80, 72, 88, 83, 83, 84, 85, 86, 131, 132, 133, 87, 90, 89, 91, 85, 84, 134, 86, 135, 93, 95, 94, 96, 136, 137, 138, 139, 88, 89, 140, 141, 91, 142, 97, 98, 99, 100, 101, 143, 102, 144, 106, 146, 107, 147, 103, 148, 104, 149, 103, 150, 104, 151, 110, 154, 110, 155, 116, 117, 118, 119 }, order { complex, complex, complex, complex, complex, complex, complex, complex, complex, complex, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, double, single, double, single, double, double, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, 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, 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, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158 }, conformers { { x { { 70256, 10, -4 }, { 126685, 10, -4 }, { 11057, 10, -4 }, { 68638, 10, -4 }, { 104407, 10, -4 }, { 7294, 10, -3 }, { 84653, 10, -4 }, { 57842, 10, -4 }, { 94645, 10, -4 }, { 675, 10, -2 }, { 89107, 10, -4 }, { 161357, 10, -4 }, { 161357, 10, -4 }, { 64637, 10, -4 }, { 193441, 10, -4 }, { 50455, 10, -4 }, { 101434, 10, -4 }, { 36027, 10, -4 }, { 135691, 10, -4 }, { 71802, 10, -4 }, { 79653, 10, -4 }, { 60448, 10, -4 }, { 8258, 10, -3 }, { 6651, 10, -3 }, { 81526, 10, -4 }, { 76684, 10, -4 }, { 73548, 10, -4 }, { 60408, 10, -4 }, { 48198, 10, -4 }, { 82265, 10, -4 }, { 8278, 10, -3 }, { 93087, 10, -4 }, { 90741, 10, -4 }, { 49039, 10, -4 }, { 48907, 10, -4 }, { 96939, 10, -4 }, { 103833, 10, -4 }, { 60138, 10, -4 }, { 58623, 10, -4 }, { 99029, 10, -4 }, { 98324, 10, -4 }, { 55859, 10, -4 }, { 22031, 10, -4 }, { 33199, 10, -4 }, { 57596, 10, -4 }, { 60408, 10, -4 }, { 51748, 10, -4 }, { 104039, 10, -4 }, { 92992, 10, -4 }, { 83206, 10, -4 }, { 97036, 10, -4 }, { 70515, 10, -4 }, { 123021, 10, -4 }, { 117023, 10, -4 }, { 112199, 10, -4 }, { 31764, 10, -4 }, { 59252, 10, -4 }, { 28109, 10, -4 }, { 5526, 10, -4 }, { 53271, 10, -4 }, { 129356, 10, -4 }, { 43241, 10, -4 }, { 118563, 10, -4 }, { 60859, 10, -4 }, { 46703, 10, -4 }, { 49873, 10, -4 }, { 76684, 10, -4 }, { 71812, 10, -4 }, { 51748, 10, -4 }, { 73667, 10, -4 }, { 65256, 10, -4 }, { 70256, 10, -4 }, { 82917, 10, -4 }, { 65171, 10, -4 }, { 40617, 10, -4 }, { 86969, 10, -4 }, { 106438, 10, -4 }, { 48328, 10, -4 }, { 8392, 10, -3 }, { 61977, 10, -4 }, { 7304, 10, -3 }, { 92056, 10, -4 }, { 75256, 10, -4 }, { 9438, 10, -3 }, { 54899, 10, -4 }, { 68734, 10, -4 }, { 90607, 10, -4 }, { 83911, 10, -4 }, { 100297, 10, -4 }, { 93387, 10, -4 }, { 103019, 10, -4 }, { 1459, 10, -3 }, { 82099, 10, -4 }, { 90003, 10, -4 }, { 63724, 10, -4 }, { 105688, 10, -4 }, { 13464, 10, -4 }, { 11804, 10, -4 }, { 80933, 10, -4 }, { 101441, 10, -4 }, { 6294, 10, -3 }, { 117338, 10, -4 }, { 71454, 10, -4 }, { 115201, 10, -4 }, { 112439, 10, -4 }, { 6107, 10, -4 }, { 1402, 10, -3 }, { 103689, 10, -4 }, { 72512, 10, -4 }, { 20961, 10, -4 }, { 116938, 10, -4 }, { 61424, 10, -4 }, { 121535, 10, -4 }, { 45081, 10, -4 }, { 15698, 10, -4 }, { 60485, 10, -4 }, { 112228, 10, -4 }, { 51394, 10, -4 }, { 110742, 10, -4 }, { 4418, 10, -3 }, { 12787, 10, -3 }, { 77832, 10, -4 }, { 85759, 10, -4 }, { 54864, 10, -4 }, { 88779, 10, -4 }, { 60361, 10, -4 }, { 83389, 10, -4 }, { 75607, 10, -4 }, { 79725, 10, -4 }, { 55659, 10, -4 }, { 45536, 10, -4 }, { 36844, 10, -4 }, { 35698, 10, -4 }, { 83195, 10, -4 }, { 6403, 10, -3 }, { 77377, 10, -4 }, { 100577, 10, -4 }, { 52712, 10, -4 }, { 74835, 10, -4 }, { 86009, 10, -4 }, { 102569, 10, -4 }, { 106997, 10, -4 }, { 58583, 10, -4 }, { 106515, 10, -4 }, { 109305, 10, -4 }, { 15201, 10, -4 }, { 5605, 10, -4 }, { 85943, 10, -4 }, { 100472, 10, -4 }, { 57335, 10, -4 }, { 123091, 10, -4 }, { 93245, 10, -4 }, { 88036, 10, -4 }, { 0, 10, 0 }, { 8163, 10, -4 }, { 7557, 10, -3 }, { 128792, 10, -4 }, { 28648, 10, -4 } }, y { { 90908, 10, -4 }, { 112547, 10, -4 }, { 25151, 10, -4 }, { 172739, 10, -4 }, { 24927, 10, -4 }, { 67503, 10, -4 }, { 102988, 10, -4 }, { 78822, 10, -4 }, { 76103, 10, -4 }, { 112338, 10, -4 }, { 70342, 10, -4 }, { 87326, 10, -4 }, { 11941, 10, -3 }, { 206736, 10, -4 }, { 103368, 10, -4 }, { 181069, 10, -4 }, { 5149, 10, -4 }, { 149576, 10, -4 }, { 0, 10, 0 }, { 79229, 10, -4 }, { 94328, 10, -4 }, { 88564, 10, -4 }, { 83718, 10, -4 }, { 101318, 10, -4 }, { 82315, 10, -4 }, { 83247, 10, -4 }, { 10103, 10, -3 }, { 92644, 10, -4 }, { 111349, 10, -4 }, { 63891, 10, -4 }, { 69283, 10, -4 }, { 97615, 10, -4 }, { 110922, 10, -4 }, { 74078, 10, -4 }, { 83312, 10, -4 }, { 85837, 10, -4 }, { 72154, 10, -4 }, { 119106, 10, -4 }, { 107735, 10, -4 }, { 71591, 10, -4 }, { 66463, 10, -4 }, { 102988, 10, -4 }, { 81968, 10, -4 }, { 90691, 10, -4 }, { 112836, 10, -4 }, { 6385, 10, -3 }, { 6885, 10, -3 }, { 8198, 10, -3 }, { 13021, 10, -3 }, { 30024, 10, -4 }, { 105756, 10, -4 }, { 152827, 10, -4 }, { 32241, 10, -4 }, { 99251, 10, -4 }, { 120312, 10, -4 }, { 20488, 10, -4 }, { 15724, 10, -4 }, { 29528, 10, -4 }, { 42245, 10, -4 }, { 151202, 10, -4 }, { 16121, 10, -4 }, { 165323, 10, -4 }, { 2574, 10, -4 }, { 94328, 10, -4 }, { 9499, 10, -3 }, { 10149, 10, -3 }, { 73247, 10, -4 }, { 110878, 10, -4 }, { 87644, 10, -4 }, { 55745, 10, -4 }, { 119264, 10, -4 }, { 65587, 10, -4 }, { 112836, 10, -4 }, { 71895, 10, -4 }, { 102924, 10, -4 }, { 71597, 10, -4 }, { 68072, 10, -4 }, { 78247, 10, -4 }, { 143068, 10, -4 }, { 89611, 10, -4 }, { 121915, 10, -4 }, { 56481, 10, -4 }, { 119264, 10, -4 }, { 127588, 10, -4 }, { 70166, 10, -4 }, { 81683, 10, -4 }, { 61836, 10, -4 }, { 53857, 10, -4 }, { 60449, 10, -4 }, { 78988, 10, -4 }, { 77244, 10, -4 }, { 69907, 10, -4 }, { 128267, 10, -4 }, { 42459, 10, -4 }, { 126535, 10, -4 }, { 62143, 10, -4 }, { 943, 10, -2 }, { 56012, 10, -4 }, { 138599, 10, -4 }, { 33127, 10, -4 }, { 136903, 10, -4 }, { 53079, 10, -4 }, { 142872, 10, -4 }, { 38473, 10, -4 }, { 89181, 10, -4 }, { 83866, 10, -4 }, { 42015, 10, -4 }, { 127383, 10, -4 }, { 20726, 10, -4 }, { 2966, 10, -3 }, { 110315, 10, -4 }, { 156993, 10, -4 }, { 22352, 10, -4 }, { 15641, 10, -4 }, { 34009, 10, -4 }, { 166948, 10, -4 }, { 18695, 10, -4 }, { 171114, 10, -4 }, { 8806, 10, -4 }, { 155367, 10, -4 }, { 6232, 10, -4 }, { 77786, 10, -4 }, { 95404, 10, -4 }, { 91259, 10, -4 }, { 83582, 10, -4 }, { 100527, 10, -4 }, { 88229, 10, -4 }, { 89353, 10, -4 }, { 10049, 10, -3 }, { 96629, 10, -4 }, { 106698, 10, -4 }, { 107844, 10, -4 }, { 99151, 10, -4 }, { 149225, 10, -4 }, { 95461, 10, -4 }, { 12509, 10, -3 }, { 127382, 10, -4 }, { 64364, 10, -4 }, { 82783, 10, -4 }, { 48023, 10, -4 }, { 5468, 10, -3 }, { 82, 10, -1 }, { 12307, 10, -3 }, { 68288, 10, -4 }, { 78708, 10, -4 }, { 100252, 10, -4 }, { 56139, 10, -4 }, { 142251, 10, -4 }, { 27003, 10, -4 }, { 139554, 10, -4 }, { 55391, 10, -4 }, { 136405, 10, -4 }, { 26136, 10, -4 }, { 84935, 10, -4 }, { 3998, 10, -3 }, { 156418, 10, -4 }, { 34509, 10, -4 }, { 15127, 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, 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 { 43, 43, 44, 51, 51, 54, 54, 55, 55, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 63, 64, 64, 67, 67, 68, 68, 69, 69, 70, 70, 71, 73, 73, 74, 74, 76, 76, 77, 77, 78, 79, 80, 81, 81, 82, 82, 87, 87, 90, 92, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 106, 107, 112, 113, 116, 117 }, aid2 { 44, 66, 65, 105, 108, 105, 111, 108, 111, 109, 114, 109, 115, 114, 115, 112, 120, 113, 121, 118, 120, 119, 121, 65, 66, 72, 76, 71, 79, 78, 80, 72, 88, 83, 83, 84, 85, 86, 87, 90, 89, 91, 85, 84, 86, 93, 95, 94, 96, 88, 89, 91, 97, 98, 99, 100, 101, 102, 106, 107, 103, 104, 103, 104, 110, 110, 116, 117, 118, 119 } } } } } }, charge 3, 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 { 419, 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 48 }, { 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 15 }, { 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 4 }, { 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 '00000371F07FFFF07700001000000000000000000001000000003C78 F1E3048812244891FE00001F06180800000C0E81DA2833F7D6C81282AA0327727470D284692122 A01B983DB76C988A6E72D2D9D3D4740C6EDC1BC8D82790C0B00E988481C4241A11003109038848 342200000000000000'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 "tetrasodium;5-[[4-chloro-6-[5-[(5-chloro-2,6-difluoro-pyri midin-4-yl)amino]-2-sulfo-anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(2-hy droxy-5-sulfo-phenyl)azo-naphthalene-2,7-disulfonic acid;4-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-[[4-chloro-6-[4-[4-(2- hydroxy-5-sulfo-phenyl)azo-3-methyl-5-oxo-pyrazol-4-id-1-yl]anilino]-1,3,5-tri azin-2-yl]amino]benzenesulfonic acid;cobalt" }, { 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 "tetrasodium;5-[[4-chloro-6-[5-[(5-chloro-2,6-difluoro-4-py rimidinyl)amino]-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-(2-hydr oxy-5-sulfophenyl)azonaphthalene-2,7-disulfonic acid;4-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-[[4-chloro-6-[4-[4-(2-h ydroxy-5-sulfophenyl)azo-3-methyl-5-oxo-1-pyrazol-4-idyl]anilino]-1,3,5-triazi n-2-yl]amino]benzenesulfonic acid;cobalt" }, { 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 "tetrasodium;5-[[4-chloro-6-[5-[(5-chloro-2,6-difluoropyrim idin-4-yl)amino]-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hyd roxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid;4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[[4-chloro-6-[4-[4-[(2- hydroxy-5-sulfophenyl)diazenyl]-3-methyl-5-oxopyrazol-4-id-1-yl]anilino]-1,3,5 -triazin-2-yl]amino]benzenesulfonic acid;cobalt" }, { 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 "tetrasodium;5-[[4-chloro-6-[5-[(5-chloro-2,6-difluoropyrim idin-4-yl)amino]-2-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hyd roxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid;4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[[4-chloro-6-[4-[4-[(2- hydroxy-5-sulfophenyl)diazenyl]-3-methyl-5-oxopyrazol-4-id-1-yl]anilino]-1,3,5 -triazin-2-yl]amino]benzenesulfonic acid;cobalt" }, { 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 "tetrasodium;4-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4- yl]amino]-2-[[4-chloranyl-6-[[4-[3-methyl-5-oxidanylidene-4-[(2-oxidanyl-5-sul fo-phenyl)diazenyl]pyrazol-4-id-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]be nzenesulfonic acid;5-[[4-chloranyl-6-[[5-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]ami no]-2-sulfo-phenyl]amino]-1,3,5-triazin-2-yl]amino]-4-oxidanyl-3-[(2-oxidanyl- 5-sulfo-phenyl)diazenyl]naphthalene-2,7-disulfonic acid;cobalt" }, { 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 "tetrasodium;5-[[4-chloro-6-[5-[(5-chloro-2,6-difluoro-pyri midin-4-yl)amino]-2-sulfo-anilino]-s-triazin-2-yl]amino]-4-hydroxy-3-(2-hydrox y-5-sulfo-phenyl)azo-naphthalene-2,7-disulfonic acid;4-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-[[4-chloro-6-[4-[4-(2- hydroxy-5-sulfo-phenyl)azo-5-keto-3-methyl-2-pyrazolin-4-id-1-yl]anilino]-s-tr iazin-2-yl]amino]besylic acid;cobalt" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H19Cl2F2N12O8S2.C29H18Cl2F2N10O14S4.Co.4Na/c1- 12-22(43-42-17-11-16(54(48,49)50)7-8-19(17)46)25(47)45(44-12)15-5-2-13(3-6-15) 35-28-39-26(31)40-29(41-28)36-18-10-14(4-9-20(18)55(51,52)53)34-24-21(30)23(32 )37-27(33)38-24;30-21-24(32)37-27(33)38-25(21)34-11-1-4-18(60(52,53)54)15(7-11 )35-28-39-26(31)40-29(41-28)36-16-9-13(59(49,50)51)5-10-6-19(61(55,56)57)22(23 (45)20(10)16)43-42-14-8-12(58(46,47)48)2-3-17(14)44;;;;;/h2-11,46H,1H3,(H,34,3 7,38)(H,48,49,50)(H,51,52,53)(H2,35,36,39,40,41);1-9,44-45H,(H,34,37,38)(H,46, 47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,35,36,39,40,41);;;;;/q-1;;;4*+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BYBHMNWIWSWKMX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1953.836047" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C58H37Cl4CoF4N22Na4O22S6+3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1955.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NN(C(=O)[C-]1N=NC2=C(C=CC(=C2)S(=O)(=O)O)O)C3=CC=C(C=C 3)NC4=NC(=NC(=N4)Cl)NC5=C(C=CC(=C5)NC6=C(C(=NC(=N6)F)F)Cl)S(=O)(=O)O.C1=CC(=C( C=C1NC2=C(C(=NC(=N2)F)F)Cl)NC3=NC(=NC(=N3)Cl)NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C( =C5O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na +].[Co]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NN(C(=O)[C-]1N=NC2=C(C=CC(=C2)S(=O)(=O)O)O)C3=CC=C(C=C 3)NC4=NC(=NC(=N4)Cl)NC5=C(C=CC(=C5)NC6=C(C(=NC(=N6)F)F)Cl)S(=O)(=O)O.C1=CC(=C( C=C1NC2=C(C(=NC(=N2)F)F)Cl)NC3=NC(=NC(=N3)Cl)NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C( =C5O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na +].[Co]" }, { 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 { 72, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1951.838997" } }, count { heavy-atom 121, 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 7, tautomers 405 } } }