PC-Compounds ::= { { id { id cid 11313 }, 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 }, element { s, s, na, na, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 }, { aid 4, value 1 }, { aid 5, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 46, 47, 48 }, aid2 { 5, 7, 8, 21, 6, 9, 10, 22, 23, 59, 60, 24, 61, 62, 15, 25, 16, 26, 39, 40, 19, 21, 29, 20, 22, 30, 23, 31, 24, 32, 27, 28, 25, 26, 27, 28, 49, 50, 33, 51, 34, 52, 35, 53, 36, 54, 35, 55, 36, 56, 57, 58, 38, 41, 43, 42, 44, 45, 47, 46, 48, 45, 63, 46, 64, 47, 65, 48, 66, 67, 68, 69, 70 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 158564, 10, -4 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 148564, 10, -4 }, { 168564, 10, -4 }, { 63301, 10, -4 }, { 158564, 10, -4 }, { 63301, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 167224, 10, -4 }, { 45981, 10, -4 }, { 167224, 10, -4 }, { 3732, 10, -3 }, { 158564, 10, -4 }, { 54641, 10, -4 }, { 158564, 10, -4 }, { 54641, 10, -4 }, { 149904, 10, -4 }, { 45981, 10, -4 }, { 149904, 10, -4 }, { 2822, 10, -3 }, { 176164, 10, -4 }, { 46141, 10, -4 }, { 176164, 10, -4 }, { 2814, 10, -3 }, { 185224, 10, -4 }, { 37161, 10, -4 }, { 185224, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 144534, 10, -4 }, { 22887, 10, -4 }, { 176092, 10, -4 }, { 51546, 10, -4 }, { 176092, 10, -4 }, { 22759, 10, -4 }, { 190582, 10, -4 }, { 37185, 10, -4 }, { 190582, 10, -4 }, { 63301, 10, -4 }, { 68671, 10, -4 }, { 153195, 10, -4 }, { 163933, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 103312, 10, -4 }, { 101233, 10, -4 }, { 75252, 10, -4 }, { 129292, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 } }, y { { 17154, 10, -4 }, { -37846, 10, -4 }, { -52846, 10, -4 }, { 2154, 10, -4 }, { 12154, 10, -4 }, { -47846, 10, -4 }, { 8493, 10, -4 }, { 25814, 10, -4 }, { -37846, 10, -4 }, { -37846, 10, -4 }, { 37154, 10, -4 }, { 2154, 10, -4 }, { 17154, 10, -4 }, { -7846, 10, -4 }, { 22154, 10, -4 }, { -12846, 10, -4 }, { 32154, 10, -4 }, { -22846, 10, -4 }, { 37154, 10, -4 }, { -12846, 10, -4 }, { 22154, 10, -4 }, { -27846, 10, -4 }, { 32154, 10, -4 }, { -7846, 10, -4 }, { 22154, 10, -4 }, { -12846, 10, -4 }, { 17154, 10, -4 }, { -22846, 10, -4 }, { 37222, 10, -4 }, { -28193, 10, -4 }, { 47569, 10, -4 }, { -75, 10, -2 }, { 47638, 10, -4 }, { -23054, 10, -4 }, { 52846, 10, -4 }, { -12638, 10, -4 }, { 7154, 10, -4 }, { 2154, 10, -4 }, { 17154, 10, -4 }, { -7846, 10, -4 }, { 2154, 10, -4 }, { 7154, 10, -4 }, { 17154, 10, -4 }, { -7846, 10, -4 }, { 7154, 10, -4 }, { 2154, 10, -4 }, { 22154, 10, -4 }, { -12846, 10, -4 }, { 10954, 10, -4 }, { -25946, 10, -4 }, { 3406, 10, -3 }, { -34392, 10, -4 }, { 50606, 10, -4 }, { -13, 10, -2 }, { 50717, 10, -4 }, { -26175, 10, -4 }, { 59046, 10, -4 }, { -9517, 10, -4 }, { 43354, 10, -4 }, { 34054, 10, -4 }, { 5254, 10, -4 }, { 5254, 10, -4 }, { -4046, 10, -4 }, { 13354, 10, -4 }, { 20254, 10, -4 }, { -10946, 10, -4 }, { 4054, 10, -4 }, { 5254, 10, -4 }, { 28354, 10, -4 }, { -19046, 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 }, aid1 { 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 29, 30, 31, 32, 33, 34, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 43, 44 }, aid2 { 19, 21, 29, 20, 22, 30, 23, 31, 24, 32, 27, 28, 25, 26, 27, 28, 33, 34, 35, 36, 35, 36, 41, 43, 42, 44, 45, 47, 46, 48, 45, 46, 47, 48 } } } } } }, charge 0, 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 { 118, 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 12 }, { 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 2 }, { 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 5 }, { 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 '00000371E07FB8306000000000000000000000000000000000003060 C1830000000000C15400001C04180000000C0881580030C1C0400002820224424070C200402002 0008881800748808602280919180200460800008C8071080C00E880400C0201600201008018040 2C0040000000000000'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 "disodium;4-amino-3-[4-[4-[(1-amino-4-sulfonato-2-naphthyl) azo]phenyl]phenyl]azo-naphthalene-1-sulfonate" }, { 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 "disodium;4-amino-3-[4-[4-[(1-amino-4-sulfonato-2-naphthale nyl)azo]phenyl]phenyl]azo-1-naphthalenesulfonate" }, { 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 "disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen- 2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate" }, { 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 "disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen- 2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate" }, { 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 "disodium;4-azanyl-3-[[4-[4-[(1-azanyl-4-sulfonato-naphthal en-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate" }, { 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 "disodium;4-amino-3-[4-[4-[(1-amino-4-sulfonato-2-naphthyl) azo]phenyl]phenyl]azo-naphthalene-1-sulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39 ,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30( 46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44 );;/q;2*+1/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IQFVPQOLBLOTPF-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "696.08376335" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H22N6Na2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "696.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC 5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC 5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]" }, { 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 { 233, 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 "696.08376335" } }, count { heavy-atom 48, 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 3, tautomers -1 } } }