PC-Compounds ::= { { id { id cid 71301423 }, 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 }, element { co, cl, cl, s, s, s, na, na, na, na, 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, 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 }, charge { { aid 7, value 1 }, { aid 8, value 1 }, { aid 9, value 1 }, { aid 10, value 1 }, { aid 24, value -1 }, { aid 36, value 1 }, { aid 45, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 44, 45, 45, 46, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 55, 55, 56, 57, 57, 57, 58, 59, 60, 60, 61, 62, 63, 63, 64, 64, 65, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 71, 74, 75, 79, 79, 79, 82, 82, 83, 83, 83, 84, 84 }, aid2 { 11, 12, 13, 14, 15, 16, 45, 78, 81, 11, 18, 19, 51, 12, 20, 21, 52, 13, 22, 23, 55, 85, 86, 87, 48, 88, 49, 89, 50, 90, 47, 36, 36, 82, 115, 84, 118, 31, 45, 30, 47, 91, 46, 53, 33, 54, 59, 58, 73, 99, 72, 77, 106, 74, 73, 76, 73, 78, 76, 78, 76, 79, 107, 77, 80, 77, 81, 80, 81, 80, 83, 112, 46, 47, 57, 53, 58, 54, 60, 56, 59, 54, 64, 56, 63, 61, 61, 62, 92, 93, 94, 95, 62, 65, 66, 67, 96, 97, 65, 68, 66, 98, 70, 69, 71, 100, 74, 101, 72, 102, 75, 103, 72, 104, 75, 105, 82, 108, 109, 110, 111, 84, 113, 114, 116, 117 }, order { complex, complex, complex, complex, complex, complex, complex, single, single, single, double, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, 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, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118 }, conformers { { x { { 5714, 10, -4 }, { 17143, 10, -4 }, { 28571, 10, -4 }, { 72, 10, -1 }, { 2, 10, 0 }, { 45, 10, -1 }, { 4, 10, 0 }, { 51429, 10, -4 }, { 62857, 10, -4 }, { 74286, 10, -4 }, { 51429, 10, -4 }, { 1, 10, 0 }, { 2, 10, 0 }, { 17143, 10, -4 }, { 4, 10, 0 }, { 1, 10, 0 }, { 6667, 10, -4 }, { 62857, 10, -4 }, { 74286, 10, -4 }, { 3, 10, 0 }, { 5, 10, 0 }, { 33333, 10, -4 }, { 46667, 10, -4 }, { 66667, 10, -4 }, { 4, 10, 0 }, { 5714, 10, -4 }, { 51429, 10, -4 }, { 6667, 10, -4 }, { 2, 10, 0 }, { 33333, 10, -4 }, { 25, 10, -1 }, { 4, 10, 0 }, { 6, 10, 0 }, { 33333, 10, -4 }, { 73333, 10, -4 }, { 7, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 1, 10, 0 }, { 6667, 10, -4 }, { 6, 10, 0 }, { 7, 10, 0 }, { 5, 10, 0 }, { 46667, 10, -4 }, { 8, 10, -1 }, { 17143, 10, -4 }, { 5714, 10, -4 }, { 2, 10, 0 }, { 6, 10, 0 }, { 2, 10, 0 }, { 73333, 10, -4 }, { 3, 10, 0 }, { 28571, 10, -4 }, { 56, 10, -1 }, { 4, 10, 0 }, { 3, 10, 0 }, { 46667, 10, -4 }, { 25, 10, -1 }, { 6, 10, 0 }, { 65, 10, -1 }, { 35, 10, -1 }, { 33333, 10, -4 }, { 5, 10, 0 }, { 75, 10, -1 }, { 6, 10, 0 }, { 62857, 10, -4 }, { 74286, 10, -4 }, { 5, 10, 0 }, { 6, 10, 0 }, { 7, 10, 0 }, { 73333, 10, -4 }, { 65, 10, -1 }, { 3, 10, 0 }, { 6, 10, 0 }, { 7, 10, 0 }, { 1, 10, 0 }, { 7, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 5, 10, 0 }, { 6, 10, 0 }, { 6667, 10, -4 }, { 45, 10, -1 }, { 46667, 10, -4 }, { 73333, 10, -4 }, { 13333, 10, -4 }, { 24, 10, -1 }, { 15, 10, -1 }, { 28571, 10, -4 }, { 1, 10, 0 }, { 2, 10, 0 }, { 43592, 10, -4 }, { 39211, 10, -4 }, { 58564, 10, -4 }, { 54122, 10, -4 }, { 35276, 10, -4 }, { 46549, 10, -4 }, { 88487, 10, -4 }, { 35, 10, -1 }, { 88137, 10, -4 }, { 36243, 10, -4 }, { 45968, 10, -4 }, { 83612, 10, -4 }, { 87032, 10, -4 }, { 83709, 10, -4 }, { 75, 10, -1 }, { 15, 10, -1 }, { -696, 10, -3 }, { 1904, 10, -3 }, { 18798, 10, -4 }, { -7372, 10, -4 }, { 55, 10, -1 }, { 3304, 10, -3 }, { 5904, 10, -3 }, { 5, 10, -1 }, { 33682, 10, -4 }, { 60531, 10, -4 }, { 55, 10, -1 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -198, 10, -1 }, { -3435, 10, -2 }, { -1635, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -218, 10, -1 }, { -3635, 10, -2 }, { -1815, 10, -2 }, { -1415, 10, -2 }, { -2035, 10, -2 }, { -3035, 10, -2 }, { -2435, 10, -2 }, { -22, 10, 0 }, { -2235, 10, -2 }, { -3615, 10, -2 }, { -358, 10, -1 }, { -178, 10, -1 }, { -18, 10, 0 }, { -378, 10, -1 }, { -3815, 10, -2 }, { -1435, 10, -2 }, { -1435, 10, -2 }, { -1835, 10, -2 }, { -2415, 10, -2 }, { -238, 10, -1 }, { -158, 10, -1 }, { -2215, 10, -2 }, { -2435, 10, -2 }, { -78, 10, -1 }, { -78, 10, -1 }, { -36, 10, 0 }, { -815, 10, -2 }, { -415, 10, -2 }, { -435, 10, -2 }, { -835, 10, -2 }, { -815, 10, -2 }, { -415, 10, -2 }, { -435, 10, -2 }, { -835, 10, -2 }, { -2035, 10, -2 }, { -2215, 10, -2 }, { -2235, 10, -2 }, { -1215, 10, -2 }, { -1835, 10, -2 }, { -2835, 10, -2 }, { -1815, 10, -2 }, { -3215, 10, -2 }, { -138, 10, -1 }, { -2015, 10, -2 }, { -14, 10, 0 }, { -3015, 10, -2 }, { -24, 10, 0 }, { -98, 10, -1 }, { -2635, 10, -2 }, { -1615, 10, -2 }, { -16, 10, 0 }, { -118, 10, -1 }, { -298, 10, -1 }, { -158, 10, -1 }, { -2815, 10, -2 }, { -1415, 10, -2 }, { -138, 10, -1 }, { -318, 10, -1 }, { -1215, 10, -2 }, { -3, 10, 1 }, { -118, 10, -1 }, { -98, 10, -1 }, { -615, 10, -2 }, { -3415, 10, -2 }, { -32, 10, 0 }, { -635, 10, -2 }, { -615, 10, -2 }, { -235, 10, -2 }, { -1035, 10, -2 }, { -635, 10, -2 }, { -235, 10, -2 }, { -1235, 10, -2 }, { -1035, 10, -2 }, { -1235, 10, -2 }, { -2415, 10, -2 }, { -3835, 10, -2 }, { -2015, 10, -2 }, { -1615, 10, -2 }, { -2235, 10, -2 }, { -3235, 10, -2 }, { -2635, 10, -2 }, { -297978, 10, -4 }, { -251898, 10, -4 }, { -247455, 10, -4 }, { -228102, 10, -4 }, { -174038, 10, -4 }, { -113258, 10, -4 }, { -154095, 10, -4 }, { -1, 10, 1 }, { -140297, 10, -4 }, { -320805, 10, -4 }, { -121025, 10, -4 }, { -296557, 10, -4 }, { -11492, 10, -3 }, { -323032, 10, -4 }, { -1, 10, 1 }, { -1015, 10, -2 }, { -96146, 10, -4 }, { -1035, 10, -2 }, { -130569, 10, -4 }, { -12375, 10, -3 }, { -1015, 10, -2 }, { -96146, 10, -4 }, { -1035, 10, -2 }, { -1635, 10, -2 }, { -118159, 10, -4 }, { -121285, 10, -4 }, { -1635, 10, -2 } }, 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 }, aid1 { 29, 29, 30, 37, 37, 38, 38, 39, 39, 41, 41, 42, 42, 43, 43, 45, 45, 48, 48, 49, 49, 50, 50, 51, 51, 52, 52, 53, 55, 55, 58, 59, 60, 60, 63, 63, 64, 65, 66, 67, 68, 69, 70, 71, 74 }, aid2 { 30, 47, 46, 73, 76, 73, 78, 76, 78, 77, 80, 77, 81, 80, 81, 46, 47, 53, 58, 54, 60, 56, 59, 54, 64, 56, 63, 61, 61, 62, 62, 65, 66, 67, 65, 68, 66, 70, 69, 71, 74, 72, 75, 72, 75 } } } } } }, 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 { 253, 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 33 }, { 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 13 }, { 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 10 }, { 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 '00000371F07FFE306600001000000000000000000001000000003C78 C1830489122448C1F400001E061C0800000C0CE1D80633D7C6FA5282AB0325727770D200492122 803B889DBF6C8A8A7E32D2D9D384700C6CD81358D82790D0B30EB88401C4241E11007108038848 3C2200000000000000'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;7-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-tri azin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfo-1-naphthyl)azo]naphth alene-2-sulfonic acid;3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy -5-[(3-methyl-5-oxo-1H-pyrazol-4-id-4-yl)azo]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;7-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-tri azin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfo-1-naphthalenyl)azo]-2 -naphthalenesulfonic acid;3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy -5-[(3-methyl-5-oxo-1H-pyrazol-4-id-4-yl)azo]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;7-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-tri azin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazen yl]naphthalene-2-sulfonic acid;3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy -5-[(3-methyl-5-oxo-1H-pyrazol-4-id-4-yl)diazenyl]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;7-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-tri azin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazen yl]naphthalene-2-sulfonic acid;3-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy -5-[(3-methyl-5-oxo-1H-pyrazol-4-id-4-yl)diazenyl]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;3-[[4-chloranyl-6-(2-hydroxyethylamino)-1,3,5- triazin-2-yl]amino]-5-[(3-methyl-5-oxidanylidene-1H-pyrazol-4-id-4-yl)diazenyl ]-4-oxidanyl-benzenesulfonic acid;7-[[4-chloranyl-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-3-[(6- nitro-2-oxidanyl-4-sulfo-naphthalen-1-yl)diazenyl]-4-oxidanyl-naphthalene-2-su lfonic 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;7-[[4-chloro-6-(2-hydroxyethylamino)-s-triazin -2-yl]amino]-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfo-1-naphthyl)azo]naphthalen e-2-sulfonic acid;3-[[4-chloro-6-(2-hydroxyethylamino)-s-triazin-2-yl]amino]-4-hydroxy-5-[ (3-keto-5-methyl-2-pyrazolin-4-id-4-yl)azo]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/C25H19ClN8O11S2.C15H15ClN9O6S.Co.4Na/c26-23-29-24 (27-5-6-35)31-25(30-23)28-12-1-3-14-11(7-12)8-19(47(43,44)45)21(22(14)37)33-32 -20-15-4-2-13(34(38)39)9-16(15)18(10-17(20)36)46(40,41)42;1-6-10(12(28)25-22-6 )24-23-9-5-7(32(29,30)31)4-8(11(9)27)18-15-20-13(16)19-14(21-15)17-2-3-26;;;;; /h1-4,7-10,35-37H,5-6H2,(H,40,41,42)(H,43,44,45)(H2,27,28,29,30,31);4-5,26-27H ,2-3H2,1H3,(H,25,28)(H,29,30,31)(H2,17,18,19,20,21);;;;;/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 "IQPBNQLMRUPTAE-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 "1340.978047" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C40H34Cl2CoN17Na4O17S3+3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1342.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NNC(=O)[C-]1N=NC2=CC(=CC(=C2O)NC3=NC(=NC(=N3)NCCO)Cl)S (=O)(=O)O.C1=CC2=C(C(=C(C=C2C=C1NC3=NC(=NC(=N3)NCCO)Cl)S(=O)(=O)O)N=NC4=C5C=CC (=CC5=C(C=C4O)S(=O)(=O)O)[N+](=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=NNC(=O)[C-]1N=NC2=CC(=CC(=C2O)NC3=NC(=NC(=N3)NCCO)Cl)S (=O)(=O)O.C1=CC2=C(C(=C(C=C2C=C1NC3=NC(=NC(=N3)NCCO)Cl)S(=O)(=O)O)N=NC4=C5C=CC (=CC5=C(C=C4O)S(=O)(=O)O)[N+](=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 { 552, 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 "1340.978047" } }, count { heavy-atom 84, 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 930 } } }