PC-Compounds ::= { { id { id cid 53428511 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 5, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30 }, aid2 { 4, 6, 7, 20, 5, 8, 9, 27, 22, 43, 44, 45, 14, 15, 33, 12, 17, 19, 21, 22, 16, 18, 24, 17, 23, 18, 25, 26, 29, 31, 32, 20, 34, 28, 23, 35, 28, 36, 27, 37, 26, 38, 39, 30, 40, 30, 41, 42 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 3403, 10, -3 }, { 139273, 10, -4 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 147895, 10, -4 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 14434, 10, -3 }, { 134207, 10, -4 }, { 86651, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 113332, 10, -4 }, { 7801, 10, -3 }, { 95331, 10, -4 }, { 113409, 10, -4 }, { 6895, 10, -3 }, { 104352, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6895, 10, -3 }, { 5135, 10, -3 }, { 7801, 10, -3 }, { 121953, 10, -4 }, { 95411, 10, -4 }, { 104511, 10, -4 }, { 130652, 10, -4 }, { 4269, 10, -3 }, { 122108, 10, -4 }, { 130729, 10, -4 }, { 68878, 10, -4 }, { 104376, 10, -4 }, { 86628, 10, -4 }, { 5135, 10, -3 }, { 68878, 10, -4 }, { 83368, 10, -4 }, { 121906, 10, -4 }, { 90078, 10, -4 }, { 104631, 10, -4 }, { 3732, 10, -3 }, { 122155, 10, -4 }, { 136122, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 153288, 10, -4 } }, y { { 12036, 10, -4 }, { 12442, 10, -4 }, { -17964, 10, -4 }, { 17036, 10, -4 }, { 17509, 10, -4 }, { 3376, 10, -4 }, { 20697, 10, -4 }, { 3821, 10, -4 }, { 21064, 10, -4 }, { 12278, 10, -4 }, { 7036, 10, -4 }, { -2964, 10, -4 }, { 7242, 10, -4 }, { 7245, 10, -4 }, { 7311, 10, -4 }, { -2758, 10, -4 }, { 12383, 10, -4 }, { 12519, 10, -4 }, { 12036, 10, -4 }, { 7036, 10, -4 }, { -831, 10, -3 }, { -7964, 10, -4 }, { -3172, 10, -4 }, { 12309, 10, -4 }, { -3105, 10, -4 }, { -8173, 10, -4 }, { 7375, 10, -4 }, { -2964, 10, -4 }, { -7691, 10, -4 }, { -2624, 10, -4 }, { 18583, 10, -4 }, { 1872, 10, -3 }, { 18478, 10, -4 }, { 18236, 10, -4 }, { -1451, 10, -3 }, { -6292, 10, -4 }, { 18508, 10, -4 }, { -6267, 10, -4 }, { -14372, 10, -4 }, { -6064, 10, -4 }, { -13891, 10, -4 }, { -5683, 10, -4 }, { -21064, 10, -4 }, { 13936, 10, -4 }, { 1445, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 19, 20, 21, 22, 24, 25, 27, 29 }, aid2 { 12, 17, 19, 21, 22, 16, 18, 24, 17, 23, 18, 25, 26, 29, 20, 28, 23, 28, 27, 26, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 819, 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 8 }, { 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 4 }, { 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 '00000371C07A38006000000000000000000000000000000000003060 C1800000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C200402122 00088818066C88082662C2919384700864D011C8D80790D0B30E980001C4001800003000038800 300000000000000000'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-hydroxy-7-[(7-sulfo-2-naphthyl)amino]naphthalene-2-sulfo nic 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-hydroxy-7-[(7-sulfo-2-naphthalenyl)amino]-2-naphthalenes ulfonic 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-hydroxy-7-[(7-sulfonaphthalen-2-yl)amino]naphthalene-2-s ulfonic 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-hydroxy-7-[(7-sulfonaphthalen-2-yl)amino]naphthalene-2-s ulfonic 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-oxidanyl-7-[(7-sulfonaphthalen-2-yl)amino]naphthalene-2- sulfonic 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-hydroxy-7-[(7-sulfo-2-naphthyl)amino]naphthalene-2-sulfo nic 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/C20H15NO7S2/c22-20-11-18(30(26,27)28)10-14-8-16(4 -6-19(14)20)21-15-3-1-12-2-5-17(29(23,24)25)9-13(12)7-15/h1-11,21-22H,(H,23,24 ,25)(H,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VTEKQLAGYWXKGR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 14, 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 "445.02899416" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H15NO7S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC2=C1C=CC(=C2)S(=O)(=O)O)NC3=CC4=CC(=CC(=C4C=C3)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(=CC2=C1C=CC(=C2)S(=O)(=O)O)NC3=CC4=CC(=CC(=C4C=C3)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 { 158, 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 "445.02899416" } }, 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 1, tautomers -1 } } }