PC-Compounds ::= { { id { id cid 6911856 }, 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 }, element { s, s, o, o, 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, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 10, value -1 }, { aid 12, value -1 }, { aid 16, value 1 }, { aid 17, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 4, 6, 7, 20, 5, 8, 9, 25, 23, 42, 43, 16, 16, 17, 17, 15, 22, 28, 38, 29, 32, 19, 21, 24, 23, 26, 21, 22, 34, 23, 25, 35, 27, 27, 36, 37, 29, 30, 31, 33, 39, 32, 40, 33, 41 }, order { single, double, double, single, single, double, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, single } }, stereo { planar { left 14, ltop -1, lbottom 15, right 22, rtop 20, rbottom 23, parity same, 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 }, conformers { { x { { 63301, 10, -4 }, { 115923, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 124564, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 120956, 10, -4 }, { 11089, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 9815, 10, -3 }, { 9815, 10, -3 }, { 112639, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 129945, 10, -4 } }, y { { 244, 10, -2 }, { 24642, 10, -4 }, { -56, 10, -2 }, { 294, 10, -2 }, { 29675, 10, -4 }, { 3306, 10, -3 }, { 1574, 10, -3 }, { 16001, 10, -4 }, { 33282, 10, -4 }, { 94, 10, -2 }, { 94, 10, -2 }, { -356, 10, -2 }, { -206, 10, -2 }, { 44, 10, -2 }, { -56, 10, -2 }, { 44, 10, -2 }, { -256, 10, -2 }, { 194, 10, -2 }, { 94, 10, -2 }, { 194, 10, -2 }, { 244, 10, -2 }, { 94, 10, -2 }, { 44, 10, -2 }, { 24747, 10, -4 }, { 19608, 10, -4 }, { 4053, 10, -4 }, { 9192, 10, -4 }, { -106, 10, -2 }, { -56, 10, -2 }, { -206, 10, -2 }, { -106, 10, -2 }, { -206, 10, -2 }, { -256, 10, -2 }, { 306, 10, -2 }, { 30946, 10, -4 }, { -2146, 10, -4 }, { 6071, 10, -4 }, { -87, 10, -2 }, { -237, 10, -2 }, { -75, 10, -2 }, { -318, 10, -2 }, { 356, 10, -2 }, { 26596, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 24, 25, 26, 28, 28, 29, 30, 31, 32 }, aid2 { 19, 24, 26, 25, 27, 27, 29, 30, 31, 33, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 111, 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 13 }, { 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 4 }, { 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 '00000371C07BBC006000000000000000000000000000000000003060 80000000000000814000001E041C0800000C0C81D80030C180724082A903A4724370D204402402 003888192074DA08603280D5D180210060988008C9871888808E90008080041000202001010008 200040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-3-[(2,4-dinitrophenyl)hydrazono]-4-oxo-naphthalene-2, 7-disulfonic acid" }, { 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 "(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxonaphthale ne-2,7-disulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxona phthalene-2,7-disulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxonaphthale ne-2,7-disulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-4-oxidanyliden e-naphthalene-2,7-disulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-3-[(2,4-dinitrophenyl)hydrazono]-4-keto-naphthalene-2 ,7-disulfonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H10N4O11S2/c21-16-11-3-2-10(32(26,27)28)5-8(11 )6-14(33(29,30)31)15(16)18-17-12-4-1-9(19(22)23)7-13(12)20(24)25/h1-7,17H,(H,2 6,27,28)(H,29,30,31)/b18-15-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IHRSXGONVFFQQF-SDXDJHTJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 16, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.97874949" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H10N4O11S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN=C2C(=CC3=C(C2=O) C=CC(=C3)S(=O)(=O)O)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 "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N/N=C\2/C(=CC3=C(C2 =O)C=CC(=C3)S(=O)(=O)O)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 { 259, 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 "497.97874949" } }, count { heavy-atom 33, 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 1, tautomers -1 } } }