PC-Compounds ::= { { id { id cid 71301442 }, 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 }, element { co, cl, cl, s, s, s, s, na, na, na, na, na, 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, 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 }, charge { { aid 8, value 1 }, { aid 9, value 1 }, { aid 10, value 1 }, { aid 11, value 1 }, { aid 12, value 1 }, { aid 29, value -1 }, { aid 30, value -1 }, { aid 39, value 1 }, { aid 40, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 29, 30, 31, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 38, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 63, 63, 64, 64, 65, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 72, 73, 74, 75, 75, 76, 76, 77, 77, 78, 78, 79, 79, 80, 80, 81, 81, 82, 82, 83, 83, 84, 84, 85, 86, 87, 88, 97, 97, 97, 98, 98, 98, 99, 99, 100, 100 }, aid2 { 13, 14, 15, 16, 17, 18, 19, 20, 95, 96, 13, 21, 22, 55, 14, 23, 24, 56, 15, 25, 26, 57, 16, 27, 28, 58, 101, 102, 103, 104, 51, 105, 52, 106, 53, 54, 39, 40, 39, 40, 99, 137, 100, 138, 37, 59, 111, 38, 60, 112, 61, 62, 87, 88, 89, 91, 125, 90, 92, 126, 91, 93, 92, 94, 91, 95, 92, 96, 93, 95, 94, 96, 93, 97, 127, 94, 98, 128, 59, 63, 60, 64, 61, 65, 62, 66, 59, 67, 60, 68, 61, 69, 62, 70, 71, 75, 72, 76, 73, 107, 74, 108, 71, 109, 72, 110, 73, 77, 74, 78, 79, 80, 81, 82, 83, 113, 84, 114, 87, 115, 88, 116, 85, 117, 86, 118, 89, 119, 90, 120, 85, 121, 86, 122, 123, 124, 89, 90, 99, 129, 130, 100, 131, 132, 133, 134, 135, 136 }, order { complex, complex, complex, complex, complex, complex, complex, complex, single, 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, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, 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 } }, stereo { planar { left 37, ltop -1, lbottom 35, right 61, rtop 57, rbottom 53, parity opposite, type planar }, planar { left 38, ltop -1, lbottom 36, right 62, rtop 58, rbottom 54, parity opposite, type planar } }, 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 }, conformers { { x { { 75, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { 675, 10, -2 }, { 1, 10, 0 }, { 7, 10, 0 }, { 525, 10, -2 }, { 675, 10, -2 }, { 825, 10, -2 }, { 975, 10, -2 }, { 1125, 10, -2 }, { 5, 10, -1 }, { 65, 10, -1 }, { 75, 10, -2 }, { 675, 10, -2 }, { 375, 10, -2 }, { 975, 10, -2 }, { 5, 10, 0 }, { 11, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 75, 10, -1 }, { 85, 10, -1 }, { 225, 10, -2 }, { 375, 10, -2 }, { 825, 10, -2 }, { 975, 10, -2 }, { 3, 10, 0 }, { 9, 10, 0 }, { 18, 10, -1 }, { 78, 10, -1 }, { 75, 10, -2 }, { 675, 10, -2 }, { 45, 10, -1 }, { 105, 10, -1 }, { 525, 10, -2 }, { 1125, 10, -2 }, { 225, 10, -2 }, { 825, 10, -2 }, { 5, 10, 0 }, { 11, 10, 0 }, { 3, 10, 0 }, { 9, 10, 0 }, { 45, 10, -1 }, { 105, 10, -1 }, { 15, 10, -1 }, { 75, 10, -1 }, { 1, 10, 0 }, { 7, 10, 0 }, { 45, 10, -1 }, { 105, 10, -1 }, { 45, 10, -1 }, { 105, 10, -1 }, { 15, 10, -1 }, { 75, 10, -1 }, { 15, 10, -1 }, { 75, 10, -1 }, { 15, 10, -1 }, { 75, 10, -1 }, { 3, 10, 0 }, { 9, 10, 0 }, { 525, 10, -2 }, { 1125, 10, -2 }, { 54, 10, -1 }, { 114, 10, -1 }, { 225, 10, -2 }, { 825, 10, -2 }, { 42, 10, -1 }, { 102, 10, -1 }, { 35, 10, -1 }, { 95, 10, -1 }, { 525, 10, -2 }, { 1125, 10, -2 }, { 55, 10, -1 }, { 115, 10, -1 }, { 375, 10, -2 }, { 975, 10, -2 }, { 3, 10, 0 }, { 9, 10, 0 }, { 5, 10, 0 }, { 11, 10, 0 }, { 5, 10, 0 }, { 11, 10, 0 }, { 3, 10, 0 }, { 9, 10, 0 }, { 3, 10, 0 }, { 9, 10, 0 }, { 375, 10, -2 }, { 975, 10, -2 }, { 45, 10, -1 }, { 105, 10, -1 }, { 15, 10, -1 }, { 75, 10, -1 }, { 3, 10, 0 }, { 9, 10, 0 }, { 75, 10, -2 }, { 675, 10, -2 }, { 1, 10, 0 }, { 7, 10, 0 }, { 1, 10, 0 }, { 7, 10, 0 }, { 15, 10, -1 }, { 75, 10, -1 }, { 45, 10, -1 }, { 105, 10, -1 }, { 6009, 10, -3 }, { 12009, 10, -3 }, { 17031, 10, -4 }, { 77031, 10, -4 }, { 45, 10, -1 }, { 105, 10, -1 }, { 61189, 10, -4 }, { 121189, 10, -4 }, { 4341, 10, -3 }, { 103409, 10, -4 }, { 23827, 10, -4 }, { 83827, 10, -4 }, { 55866, 10, -4 }, { 115866, 10, -4 }, { 55512, 10, -4 }, { 115512, 10, -4 }, { 27971, 10, -4 }, { 87972, 10, -4 }, { 525, 10, -2 }, { 1125, 10, -2 }, { 225, 10, -2 }, { 825, 10, -2 }, { 2252, 10, -4 }, { 13714, 10, -4 }, { 62252, 10, -4 }, { 73714, 10, -4 }, { 15248, 10, -4 }, { 3786, 10, -4 }, { 75248, 10, -4 }, { 63786, 10, -4 }, { 6, 10, -1 }, { 66, 10, -1 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3035, 10, -2 }, { -3035, 10, -2 }, { -2035, 10, -2 }, { -2035, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3235, 10, -2 }, { -3235, 10, -2 }, { -2235, 10, -2 }, { -2235, 10, -2 }, { -298, 10, -1 }, { -298, 10, -1 }, { -198, 10, -1 }, { -198, 10, -1 }, { -3215, 10, -2 }, { -318, 10, -1 }, { -3215, 10, -2 }, { -318, 10, -1 }, { -2215, 10, -2 }, { -218, 10, -1 }, { -2215, 10, -2 }, { -218, 10, -1 }, { -158, 10, -1 }, { -158, 10, -1 }, { -1615, 10, -2 }, { -1615, 10, -2 }, { -1435, 10, -2 }, { -1435, 10, -2 }, { -2415, 10, -2 }, { -2415, 10, -2 }, { -22, 10, 0 }, { -22, 10, 0 }, { -1415, 10, -2 }, { -1415, 10, -2 }, { -78, 10, -1 }, { -78, 10, -1 }, { -815, 10, -2 }, { -815, 10, -2 }, { -415, 10, -2 }, { -415, 10, -2 }, { -435, 10, -2 }, { -435, 10, -2 }, { -835, 10, -2 }, { -835, 10, -2 }, { -2815, 10, -2 }, { -2815, 10, -2 }, { -1815, 10, -2 }, { -1815, 10, -2 }, { -2835, 10, -2 }, { -2835, 10, -2 }, { -1835, 10, -2 }, { -1835, 10, -2 }, { -2635, 10, -2 }, { -2635, 10, -2 }, { -2015, 10, -2 }, { -2015, 10, -2 }, { -3, 10, 1 }, { -3, 10, 1 }, { -1635, 10, -2 }, { -1635, 10, -2 }, { -3015, 10, -2 }, { -3015, 10, -2 }, { -16, 10, 0 }, { -16, 10, 0 }, { -32, 10, 0 }, { -32, 10, 0 }, { -14, 10, 0 }, { -14, 10, 0 }, { -3215, 10, -2 }, { -3215, 10, -2 }, { -138, 10, -1 }, { -138, 10, -1 }, { -3415, 10, -2 }, { -3415, 10, -2 }, { -118, 10, -1 }, { -118, 10, -1 }, { -338, 10, -1 }, { -338, 10, -1 }, { -3635, 10, -2 }, { -3635, 10, -2 }, { -1215, 10, -2 }, { -1215, 10, -2 }, { -98, 10, -1 }, { -98, 10, -1 }, { -615, 10, -2 }, { -615, 10, -2 }, { -635, 10, -2 }, { -635, 10, -2 }, { -235, 10, -2 }, { -235, 10, -2 }, { -1035, 10, -2 }, { -1035, 10, -2 }, { -1235, 10, -2 }, { -1235, 10, -2 }, { -3435, 10, -2 }, { -3435, 10, -2 }, { -2435, 10, -2 }, { -2435, 10, -2 }, { -3235, 10, -2 }, { -3235, 10, -2 }, { -164734, 10, -4 }, { -164734, 10, -4 }, { -304449, 10, -4 }, { -304449, 10, -4 }, { -2615, 10, -2 }, { -2615, 10, -2 }, { -322054, 10, -4 }, { -322054, 10, -4 }, { -13608, 10, -3 }, { -13608, 10, -3 }, { -340792, 10, -4 }, { -340792, 10, -4 }, { -115952, 10, -4 }, { -115952, 10, -4 }, { -340868, 10, -4 }, { -340868, 10, -4 }, { -369373, 10, -4 }, { -369373, 10, -4 }, { -1, 10, 1 }, { -1, 10, 1 }, { -1015, 10, -2 }, { -1015, 10, -2 }, { -100173, 10, -4 }, { -1035, 10, -2 }, { -100173, 10, -4 }, { -1035, 10, -2 }, { -126827, 10, -4 }, { -1235, 10, -2 }, { -126827, 10, -4 }, { -1235, 10, -2 }, { -1635, 10, -2 }, { -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, aromatic }, aid1 { 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 51, 51, 52, 52, 55, 55, 56, 56, 63, 63, 64, 64, 67, 68, 69, 69, 70, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 87, 88 }, aid2 { 91, 93, 92, 94, 91, 95, 92, 96, 93, 95, 94, 96, 59, 63, 60, 64, 59, 67, 60, 68, 71, 75, 72, 76, 71, 72, 73, 77, 74, 78, 79, 80, 81, 82, 83, 84, 87, 88, 85, 86, 89, 90, 85, 86, 89, 90 } } } } } }, charge 5, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 358, 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 "2021.05.07" }, value ival 36 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 14 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371F07FFE307600001000000000000000000000000000003C78 C1820489000048C1F400001E061C0800000C0CE1D80631D7C6FA5282A903A4726770D204492022 8039889D2D4CD88A7E229299939070006CD81318D90790C0B00E980001C4001811003000038800 302200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "pentasodium;(2E)-6-[[4-chloro-6-(2-hydroxyethylamino)-1,3, 5-triazin-2-yl]amino]-2-[(1-hydroxy-3-sulfo-2-naphthyl)hydrazono]-7-nitro-3-ox o-naphthalene-1-sulfonic acid;cobalt" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "pentasodium;(2E)-6-[[4-chloro-6-(2-hydroxyethylamino)-1,3, 5-triazin-2-yl]amino]-2-[(1-hydroxy-3-sulfo-2-naphthalenyl)hydrazinylidene]-7- nitro-3-oxo-1-naphthalenesulfonic acid;cobalt" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "pentasodium;(2E)-6-[[4-chloro-6-(2-hydroxyethylamin o)-1,3,5-triazin-2-yl]amino]-2-[(1-hydroxy-3-sulfonaphthalen-2-yl)hydrazinylid ene]-7-nitro-3-oxonaphthalene-1-sulfonic acid;cobalt" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "pentasodium;(2E)-6-[[4-chloro-6-(2-hydroxyethylamino)-1,3, 5-triazin-2-yl]amino]-2-[(1-hydroxy-3-sulfonaphthalen-2-yl)hydrazinylidene]-7- nitro-3-oxonaphthalene-1-sulfonic acid;cobalt" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "pentasodium;(2E)-6-[[4-chloranyl-6-(2-hydroxyethylamino)-1 ,3,5-triazin-2-yl]amino]-7-nitro-3-oxidanylidene-2-[(1-oxidanyl-3-sulfo-naphth alen-2-yl)hydrazinylidene]naphthalene-1-sulfonic acid;cobalt" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "pentasodium;(2E)-6-[[4-chloro-6-(2-hydroxyethylamino)-s-tr iazin-2-yl]amino]-2-[(1-hydroxy-3-sulfo-2-naphthyl)hydrazono]-3-keto-7-nitro-n aphthalene-1-sulfonic acid;cobalt" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/2C25H19ClN8O11S2.Co.5Na/c2*26-23-29-24(27-5-6-35) 31-25(30-23)28-15-7-12-8-17(36)19(22(47(43,44)45)14(12)10-16(15)34(38)39)32-33 -20-18(46(40,41)42)9-11-3-1-2-4-13(11)21(20)37;;;;;;/h2*1-4,7-10,33,35,37H,5-6 H2,(H,40,41,42)(H,43,44,45)(H2,27,28,29,30,31);;;;;;/q;;;5*+1/b2*32-19+;;;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CUWJIXLLLFVTCG-LPDHDLNGSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1585.942687" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C50H38Cl2CoN16Na5O22S4+5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1588.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C=C(C(=C2O)NN=C3C(=O)C=C4C=C(C(=CC4=C3S(=O)( =O)O)[N+](=O)[O-])NC5=NC(=NC(=N5)NCCO)Cl)S(=O)(=O)O.C1=CC=C2C(=C1)C=C(C(=C2O)N N=C3C(=O)C=C4C=C(C(=CC4=C3S(=O)(=O)O)[N+](=O)[O-])NC5=NC(=NC(=N5)NCCO)Cl)S(=O) (=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Co]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C(C(=CC2=C1)S(=O)(=O)O)N/N=C\3/C(=C4C(=CC3=O)C= C(C(=C4)[N+](=O)[O-])NC5=NC(=NC(=N5)NCCO)Cl)S(=O)(=O)O)O.C1=CC=C2C(=C(C(=CC2=C 1)S(=O)(=O)O)N/N=C\3/C(=C4C(=CC3=O)C=C(C(=C4)[N+](=O)[O-])NC5=NC(=NC(=N5)NCCO) Cl)S(=O)(=O)O)O.[Na+].[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 "2021.05.07" }, value fval { 632, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1585.942687" } }, count { heavy-atom 100, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 8, tautomers -1 } } }