PC-Compounds ::= { { id { id cid 23675739 }, 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 }, element { s, na, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 }, { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 5, 6, 7, 14, 5, 15, 19, 12, 20, 34, 13, 39, 40, 11, 12, 15, 13, 19, 17, 14, 17, 16, 18, 23, 33, 19, 24, 21, 22, 26, 28, 27, 29, 30, 35, 31, 36, 26, 27, 32, 37, 38, 41, 42, 43, 44, 45, 46, 31, 47, 48, 49, 50, 51 }, order { single, double, double, single, ionic, double, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 81962, 10, -4 }, { 99282, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 90602, 10, -4 }, { 86995, 10, -4 }, { 76928, 10, -4 }, { 64144, 10, -4 }, { 64144, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 73321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 72746, 10, -4 }, { 81464, 10, -4 }, { 72631, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 8995, 10, -3 }, { 90066, 10, -4 }, { 81232, 10, -4 }, { 81579, 10, -4 }, { 63913, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98552, 10, -4 }, { 78678, 10, -4 }, { 5874, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 9547, 10, -3 }, { 81161, 10, -4 }, { 5874, 10, -3 }, { 69478, 10, -4 }, { 87779, 10, -4 }, { 81651, 10, -4 }, { 7538, 10, -3 }, { 60875, 10, -4 }, { 58508, 10, -4 }, { 66951, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 9539, 10, -3 }, { 103885, 10, -4 }, { 101714, 10, -4 } }, y { { 1886, 10, -3 }, { 18927, 10, -4 }, { -11381, 10, -4 }, { 28619, 10, -4 }, { 23894, 10, -4 }, { 10219, 10, -4 }, { 27501, 10, -4 }, { -11727, 10, -4 }, { 28965, 10, -4 }, { 3619, 10, -4 }, { 13619, 10, -4 }, { -1728, 10, -4 }, { 18965, 10, -4 }, { 13827, 10, -4 }, { -1381, 10, -4 }, { 3619, 10, -4 }, { 3411, 10, -4 }, { 13619, 10, -4 }, { 18619, 10, -4 }, { -16827, 10, -4 }, { -11928, 10, -4 }, { -26826, 10, -4 }, { -1728, 10, -4 }, { 18965, 10, -4 }, { -27027, 10, -4 }, { -17027, 10, -4 }, { -31926, 10, -4 }, { -1928, 10, -4 }, { -31726, 10, -4 }, { 3411, 10, -4 }, { 13827, 10, -4 }, { -32126, 10, -4 }, { 29, 10, -3 }, { -14765, 10, -4 }, { -7928, 10, -4 }, { 25165, 10, -4 }, { -1399, 10, -3 }, { -38126, 10, -4 }, { 32002, 10, -4 }, { 32126, 10, -4 }, { -2, 10, -1 }, { 4271, 10, -4 }, { -1857, 10, -4 }, { -26321, 10, -4 }, { -34764, 10, -4 }, { -37131, 10, -4 }, { 29, 10, -3 }, { 16948, 10, -4 }, { -3746, 10, -3 }, { -35288, 10, -4 }, { -26793, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 13, 14, 16, 16, 18, 20, 20, 21, 22, 23, 24, 25, 25, 30 }, aid2 { 11, 12, 13, 17, 14, 17, 18, 23, 24, 21, 22, 26, 27, 30, 31, 26, 27, 31 } } } } } }, 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 { 819, 10, 0 } }, { 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 7 }, { 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 3 }, { 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 '00000371E07B38204000000000000000000000000000000000003060 C1800000000000C15000001E04100000000C0C81D80032C182C000028802A4524070C200402502 0008881D0064C808207AC0959184218C609000C8C9C71D88C08E980082C020120100B001058040 240200000000000000'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 "sodium;1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthra cene-2-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 "sodium;1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)-2-ant hracenesulfonate" }, { 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 "sodium;1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthra cene-2-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 "sodium;1-amino-9,10-dioxo-4-(2,4,6-trimethylanilino)anthra cene-2-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 "sodium;1-azanyl-9,10-bis(oxidanylidene)-4-[(2,4,6-trimethy lphenyl)amino]anthracene-2-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 "sodium;1-amino-9,10-diketo-4-mesidino-anthracene-2-sulfona te" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H20N2O5S.Na/c1-11-8-12(2)21(13(3)9-11)25-16-10 -17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27;/h4-10,25H,24H2 ,1-3H3,(H,28,29,30);/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RRETZLLHOMHNNB-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "458.09123717" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H19N2NaO5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "458.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C(=C1)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S( =O)(=O)[O-])C.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C(=C1)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S( =O)(=O)[O-])C.[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 { 138, 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 "458.09123717" } }, count { heavy-atom 32, 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 2, tautomers -1 } } }