PC-Compounds ::= { { id { id cid 5359750 }, 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 }, element { s, s, s, s, na, na, na, na, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value 1 }, { aid 6, value 1 }, { aid 7, value 1 }, { aid 8, value 1 }, { aid 10, value -1 }, { aid 13, value -1 }, { aid 16, value -1 }, { aid 20, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 9, 19, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 31, 32, 32, 33, 34, 36, 36, 36, 37, 37, 38, 39, 40, 40, 41, 41, 42, 43, 44, 44, 45, 45, 46, 47, 48, 49, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 55 }, aid2 { 10, 11, 12, 30, 13, 14, 15, 32, 16, 17, 18, 43, 20, 21, 22, 53, 35, 48, 31, 48, 60, 25, 39, 61, 34, 27, 42, 50, 29, 30, 33, 31, 35, 37, 38, 33, 34, 56, 35, 39, 40, 41, 38, 57, 58, 44, 42, 45, 43, 59, 46, 47, 46, 62, 47, 63, 64, 65, 49, 66, 67, 68, 51, 52, 54, 69, 55, 70, 54, 55, 71, 72 }, order { single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, double, double, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 25, ltop -1, lbottom 24, right 34, rtop 35, rbottom 32, 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 }, conformers { { x { { 141407, 10, -4 }, { 110263, 10, -4 }, { 7184, 10, -3 }, { 2866, 10, -3 }, { 110263, 10, -4 }, { 149893, 10, -4 }, { 63238, 10, -4 }, { 2, 10, 0 }, { 123923, 10, -4 }, { 141291, 10, -4 }, { 151406, 10, -4 }, { 131408, 10, -4 }, { 105263, 10, -4 }, { 118923, 10, -4 }, { 101603, 10, -4 }, { 71879, 10, -4 }, { 61841, 10, -4 }, { 8184, 10, -3 }, { 158726, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 141407, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 132583, 10, -4 }, { 141523, 10, -4 }, { 141523, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 150583, 10, -4 }, { 150583, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80782, 10, -4 }, { 71962, 10, -4 }, { 71802, 10, -4 }, { 89282, 10, -4 }, { 62862, 10, -4 }, { 80622, 10, -4 }, { 62781, 10, -4 }, { 150009, 10, -4 }, { 149893, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 155941, 10, -4 }, { 155941, 10, -4 }, { 86187, 10, -4 }, { 136002, 10, -4 }, { 94842, 10, -4 }, { 94651, 10, -4 }, { 57528, 10, -4 }, { 80622, 10, -4 }, { 574, 10, -2 }, { 143694, 10, -4 }, { 149822, 10, -4 }, { 156093, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 } }, y { { 37483, 10, -4 }, { 30797, 10, -4 }, { 3783, 10, -3 }, { -37863, 10, -4 }, { 48118, 10, -4 }, { 52582, 10, -4 }, { 52863, 10, -4 }, { -52863, 10, -4 }, { -2863, 10, -4 }, { 47482, 10, -4 }, { 37599, 10, -4 }, { 37367, 10, -4 }, { 39458, 10, -4 }, { 35797, 10, -4 }, { 25798, 10, -4 }, { 4783, 10, -3 }, { 37868, 10, -4 }, { 37791, 10, -4 }, { -3409, 10, -4 }, { -42863, 10, -4 }, { -46523, 10, -4 }, { -29203, 10, -4 }, { -3209, 10, -4 }, { 12137, 10, -4 }, { 7137, 10, -4 }, { -7863, 10, -4 }, { -17863, 10, -4 }, { 22137, 10, -4 }, { 12137, 10, -4 }, { 27484, 10, -4 }, { 679, 10, -3 }, { 22137, 10, -4 }, { 27137, 10, -4 }, { 12137, 10, -4 }, { 7137, 10, -4 }, { 12137, 10, -4 }, { 22345, 10, -4 }, { 11929, 10, -4 }, { 7137, 10, -4 }, { 7137, 10, -4 }, { 22552, 10, -4 }, { -2863, 10, -4 }, { 2783, 10, -3 }, { -2863, 10, -4 }, { 12206, 10, -4 }, { -7863, 10, -4 }, { 22622, 10, -4 }, { -8309, 10, -4 }, { -18308, 10, -4 }, { -22863, 10, -4 }, { -32863, 10, -4 }, { -17863, 10, -4 }, { -32863, 10, -4 }, { -37863, 10, -4 }, { -22863, 10, -4 }, { 33337, 10, -4 }, { 25466, 10, -4 }, { 8808, 10, -4 }, { 2559, 10, -3 }, { -6247, 10, -4 }, { 17506, 10, -4 }, { -5963, 10, -4 }, { 9044, 10, -4 }, { -14063, 10, -4 }, { 25701, 10, -4 }, { -18236, 10, -4 }, { -24508, 10, -4 }, { -1838, 10, -3 }, { -35963, 10, -4 }, { -11663, 10, -4 }, { -44063, 10, -4 }, { -19763, 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 }, aid1 { 28, 28, 29, 30, 31, 36, 36, 36, 37, 39, 40, 40, 41, 42, 43, 44, 45, 50, 50, 51, 52, 53, 53 }, aid2 { 29, 30, 31, 37, 38, 39, 40, 41, 38, 44, 42, 45, 43, 46, 47, 46, 47, 51, 52, 54, 55, 54, 55 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 185, 10, 1 } }, { 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 18 }, { 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 2 }, { 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 5 }, { 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 '00000371E07BBC307000000000000000000000000000000000003060 C1820000000000C15400001E04180000000C0C81D80032C1C2E20002AA03A5725070D204402502 001888192064D808203AC09591842188609C00C8C9471888808E900480C0001600002009018000 2C0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tetrasodium;(6Z)-4-acetamido-5-oxo-6-[[7-sulfonato-4-(4-su lfonatophenyl)azo-1-naphthyl]hydrazono]naphthalene-1,7-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 "tetrasodium;(6Z)-4-acetamido-5-oxo-6-[[7-sulfonato-4-(4-su lfonatophenyl)azo-1-naphthalenyl]hydrazinylidene]naphthalene-1,7-disulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tetrasodium;(6Z)-4-acetamido-5-oxo-6-[[7-sulfonato- 4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-1,7 -disulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tetrasodium;(6Z)-4-acetamido-5-oxo-6-[[7-sulfonato-4-[(4-s ulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-1,7-disulf onate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tetrasodium;(6Z)-4-acetamido-5-oxidanylidene-6-[[7-sulfona to-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene- 1,7-disulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tetrasodium;(6Z)-4-acetamido-5-keto-6-[[7-sulfonato-4-(4-s ulfonatophenyl)azo-1-naphthyl]hydrazono]naphthalene-1,7-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/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,4 3)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18 )22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,32H,1H3,(H,29,34) (H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30?,33-27+ ;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AGKKBBSOKGLVTM-HZGWVLLFSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "866.9245621" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H17N5Na4O14S4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "867.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C4C=C(C=CC 4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+]. [Na+].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(/C(=N\NC3=C4C=C(C= CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])/C2=O)S(=O)(=O)[O-].[Na +].[Na+].[Na+].[Na+]" }, { 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 { 358, 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 "866.9245621" } }, count { heavy-atom 55, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers -1 } } }