PC-Compounds ::= { { id { id cid 5351637 }, 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 }, element { s, s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 4, 6, 7, 15, 5, 8, 9, 18, 19, 44, 45, 11, 14, 22, 34, 13, 14, 20, 16, 17, 19, 16, 19, 30, 18, 31, 21, 21, 32, 33, 23, 26, 25, 28, 25, 27, 29, 35, 27, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, double, double, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 11, right 14, rtop 12, rbottom 19, 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, 44, 45 }, conformers { { x { { 2866, 10, -3 }, { 81282, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 89923, 10, -4 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 86315, 10, -4 }, { 76249, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 2, 10, 0 }, { 95304, 10, -4 } }, y { { 319, 10, -2 }, { 32142, 10, -4 }, { 119, 10, -2 }, { 369, 10, -2 }, { 37175, 10, -4 }, { 4056, 10, -3 }, { 2324, 10, -3 }, { 23501, 10, -4 }, { 40782, 10, -4 }, { 19, 10, -2 }, { -31, 10, -2 }, { 169, 10, -2 }, { 269, 10, -2 }, { 119, 10, -2 }, { 269, 10, -2 }, { 319, 10, -2 }, { 32247, 10, -4 }, { 27108, 10, -4 }, { 169, 10, -2 }, { 11553, 10, -4 }, { 16692, 10, -4 }, { -131, 10, -2 }, { -181, 10, -2 }, { -331, 10, -2 }, { -281, 10, -2 }, { -181, 10, -2 }, { -281, 10, -2 }, { -131, 10, -2 }, { -431, 10, -2 }, { 381, 10, -2 }, { 38446, 10, -4 }, { 5354, 10, -4 }, { 13571, 10, -4 }, { -0, 10, 0 }, { -312, 10, -2 }, { -15, 10, -1 }, { -312, 10, -2 }, { -7731, 10, -4 }, { -1, 10, 0 }, { -18469, 10, -4 }, { -431, 10, -2 }, { -493, 10, -2 }, { -431, 10, -2 }, { 431, 10, -2 }, { 34096, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 17, 18, 20, 22, 22, 23, 24, 24, 26 }, aid2 { 13, 20, 17, 18, 21, 21, 23, 26, 25, 25, 27, 27 } } } } } }, 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 { 928, 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 9 }, { 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 '00000371E07B38006000000000000000000000000000000000003060 80000000000000814000001E04180800000C0C81D80032C180620082A803A4724070D204402002 001888192064D80820B280959180200060980008C9871888C08E98000280001200003000050000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-4-[(2,4-dimethylphenyl)hydrazono]-3-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 "(4Z)-4-[(2,4-dimethylphenyl)hydrazinylidene]-3-oxonaphthal ene-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 "(4Z)-4-[(2,4-dimethylphenyl)hydrazinylidene]-3-oxon aphthalene-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 "(4Z)-4-[(2,4-dimethylphenyl)hydrazinylidene]-3-oxonaphthal ene-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 "(4Z)-4-[(2,4-dimethylphenyl)hydrazinylidene]-3-oxidanylide ne-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 "(4Z)-4-[(2,4-dimethylphenyl)hydrazono]-3-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/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5 -4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,19H,1-2H3,(H,22,23,24 )(H,25,26,27)/b20-17-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SOAAGHDAWFEEPP-JZJYNLBNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 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 "436.03989320" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H16N2O7S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)NN=C2C3=C(C=C(C=C3)S(=O)(=O)O)C=C(C2=O)S(=O )(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)N/N=C\2/C3=C(C=C(C=C3)S(=O)(=O)O)C=C(C2=O)S (=O)(=O)O)C" }, { 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 { 167, 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 "436.03989320" } }, count { heavy-atom 29, 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 } } }