PC-Compounds ::= { { id { id cid 20835957 }, 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 }, element { s, s, o, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, li, li, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 8, value -1 }, { aid 29, value 1 }, { aid 30, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25 }, aid2 { 5, 6, 7, 21, 8, 9, 10, 24, 26, 27, 28, 26, 27, 28, 20, 34, 35, 15, 28, 36, 37, 38, 17, 18, 19, 20, 23, 22, 26, 25, 27, 21, 22, 31, 24, 32, 25, 33 }, order { single, double, double, single, single, double, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, 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 }, conformers { { x { { 55238, 10, -4 }, { 28718, 10, -4 }, { 81116, 10, -4 }, { 6449, 10, -3 }, { 55238, 10, -4 }, { 65238, 10, -4 }, { 45238, 10, -4 }, { 20038, 10, -4 }, { 33685, 10, -4 }, { 23751, 10, -4 }, { 89944, 10, -4 }, { 72627, 10, -4 }, { 37918, 10, -4 }, { 81581, 10, -4 }, { 90338, 10, -4 }, { 55238, 10, -4 }, { 46578, 10, -4 }, { 63898, 10, -4 }, { 55399, 10, -4 }, { 46578, 10, -4 }, { 55238, 10, -4 }, { 63898, 10, -4 }, { 37478, 10, -4 }, { 37398, 10, -4 }, { 46418, 10, -4 }, { 72493, 10, -4 }, { 6417, 10, -3 }, { 81384, 10, -4 }, { 2, 10, 0 }, { 63898, 10, -4 }, { 69268, 10, -4 }, { 32145, 10, -4 }, { 46442, 10, -4 }, { 32548, 10, -4 }, { 37918, 10, -4 }, { 76274, 10, -4 }, { 9046, 10, -3 }, { 95646, 10, -4 } }, y { { 25359, 10, -4 }, { -20092, 10, -4 }, { 475, 10, -4 }, { -29679, 10, -4 }, { 35359, 10, -4 }, { 25359, 10, -4 }, { 25359, 10, -4 }, { -25059, 10, -4 }, { -28772, 10, -4 }, { -11413, 10, -4 }, { -14164, 10, -4 }, { -14505, 10, -4 }, { 15359, 10, -4 }, { -29332, 10, -4 }, { -3416, 10, -3 }, { -4641, 10, -4 }, { 359, 10, -4 }, { 359, 10, -4 }, { -15056, 10, -4 }, { 10359, 10, -4 }, { 15359, 10, -4 }, { 10359, 10, -4 }, { -471, 10, -3 }, { -15126, 10, -4 }, { -20334, 10, -4 }, { -4589, 10, -4 }, { -19684, 10, -4 }, { -19334, 10, -4 }, { -35059, 10, -4 }, { 40359, 10, -4 }, { 13459, 10, -4 }, { -1548, 10, -4 }, { -26534, 10, -4 }, { 12259, 10, -4 }, { 21559, 10, -4 }, { -32537, 10, -4 }, { -40359, 10, -4 }, { -30955, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 16, 17, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 17, 18, 19, 20, 23, 22, 25, 21, 22, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 896, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371CC73BC006000000000000000000000000000000000003C60 80000000000000F15000001E04180000000C0881D80031C1C3620002880225525070C200402400 0206A81D0044C888203280959184210860852288C987188BC09E980002C0001201003000058000 240200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dilithium;6-amino-2-(hydrazinecarbonyl)-1,3-dioxo-benzo[de ]isoquinoline-5,8-disulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dilithium;6-amino-2-(hydrazinecarbonyl)-1,3-dioxobenzo[de] isoquinoline-5,8-disulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dilithium;6-amino-2-(hydrazinecarbonyl)-1,3-dioxobenzo[de] isoquinoline-5,8-disulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dilithium;6-amino-2-(hydrazinecarbonyl)-1,3-dioxobenzo[de] isoquinoline-5,8-disulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dilithium;2-(aminocarbamoyl)-6-azanyl-1,3-bis(oxidanyliden e)benzo[de]isoquinoline-5,8-disulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dilithium;6-amino-2-carbazoyl-1,3-diketo-benzo[de]isoquino line-5,8-disulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H10N4O9S2.2Li/c14-10-5-1-4(27(21,22)23)2-6-9(5 )7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15;;/h1-3H,14-15H2,(H,16,20)(H ,21,22,23)(H,24,25,26);;/q;2*+1/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DLBFLQKQABVKGT-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.00527706" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H8Li2N4O9S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[Li+].[Li+].C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)C(=O)NN)S(= O)(=O)[O-])N)S(=O)(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[Li+].[Li+].C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)C(=O)NN)S(= O)(=O)[O-])N)S(=O)(=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 25, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.00527706" } }, count { heavy-atom 30, 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 } } }