PC-Compounds ::= { { id { id cid 6093163 }, 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 }, element { s, s, p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 5, 6, 11, 12, 13, 14, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32 }, aid2 { 5, 7, 8, 19, 6, 9, 10, 21, 4, 13, 14, 15, 28, 43, 44, 30, 32, 45, 46, 17, 20, 38, 26, 26, 29, 20, 22, 24, 22, 25, 33, 26, 27, 28, 25, 34, 35, 30, 32, 36, 37, 30, 31, 39, 40, 41, 42 }, order { single, double, double, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop -1, lbottom 16, right 26, rtop 18, 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, 44, 45, 46 }, conformers { { x { { 63301, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 68301, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 58301, 10, -4 }, { 102942, 10, -4 }, { 92942, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2732, 10, -3 }, { 4732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 57932, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 2866, 10, -3 }, { 65201, 10, -4 }, { 111972, 10, -4 }, { 31951, 10, -4 }, { 2422, 10, -3 } }, y { { 22985, 10, -4 }, { 22985, 10, -4 }, { 17985, 10, -4 }, { 7985, 10, -4 }, { 31645, 10, -4 }, { 27985, 10, -4 }, { 27985, 10, -4 }, { 14325, 10, -4 }, { 14325, 10, -4 }, { 31645, 10, -4 }, { -27015, 10, -4 }, { -12015, 10, -4 }, { 27985, 10, -4 }, { 17985, 10, -4 }, { 17985, 10, -4 }, { 2985, 10, -4 }, { -7015, 10, -4 }, { -22015, 10, -4 }, { 17985, 10, -4 }, { 7985, 10, -4 }, { 17985, 10, -4 }, { 22985, 10, -4 }, { -7015, 10, -4 }, { 2985, 10, -4 }, { 7985, 10, -4 }, { -12015, 10, -4 }, { -12015, 10, -4 }, { 2985, 10, -4 }, { -27015, 10, -4 }, { -22015, 10, -4 }, { -37015, 10, -4 }, { -7015, 10, -4 }, { 29185, 10, -4 }, { -3215, 10, -4 }, { 4885, 10, -4 }, { 1909, 10, -4 }, { 8811, 10, -4 }, { 6085, 10, -4 }, { -37015, 10, -4 }, { -43215, 10, -4 }, { -37015, 10, -4 }, { -815, 10, -4 }, { 37015, 10, -4 }, { 24885, 10, -4 }, { 31085, 10, -4 }, { 23355, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 20, 21, 21, 24 }, aid2 { 20, 22, 24, 22, 25, 25 } } } } } }, 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 { 114, 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 14 }, { 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 5 }, { 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 8 }, { 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 '00000371C0733C026000000000000000000000000000000000003040 00000000000000010000001E04180820000C0CA1D00233C182620192A843AE72E4F0D204402002 0018881D3064D808243288919180300062980008C9071800000000040000400001000008000080 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)- 2-pyridylidene]hydrazino]benzene-1,3-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 "4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)- 2-pyridinylidene]hydrazinyl]benzene-1,3-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 "4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxym ethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-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 "4-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphonooxymethyl)p yridin-2-ylidene]hydrazinyl]benzene-1,3-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 "4-[(2E)-2-[4-methanoyl-6-methyl-5-oxidanylidene-3-(phospho nooxymethyl)pyridin-2-ylidene]hydrazinyl]benzene-1,3-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 "4-[(N'E)-N '-[4-formyl-5-keto-6-methyl-3-(phosphonooxymethyl)-2-pyridylidene]hydrazino]be nzene-1,3-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/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21 )22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,16H,6H2,1H3,(H 2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DNHPNPMMYMXEBP-SAPNQHFASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -27, 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 "510.97565224" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H14N3O12PS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "511.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC(=NNC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)C(=C(C1=O)C= O)COP(=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 "CC1=N/C(=N/NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)/C(=C(C1=O )C=O)COP(=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 { 263, 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 "510.97565224" } }, count { heavy-atom 32, 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 } } }