PC-Compounds ::= { { id { id cid 57184398 }, 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 }, element { s, 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, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 3, 4, 5, 15, 14, 40, 41, 9, 10, 28, 8, 11, 14, 13, 16, 11, 17, 12, 20, 27, 18, 21, 15, 29, 19, 19, 17, 30, 31, 22, 24, 32, 23, 33, 25, 34, 23, 35, 36, 26, 37, 26, 38, 39 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 86651, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 7801, 10, -3 }, { 95331, 10, -4 }, { 6895, 10, -3 }, { 103972, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6895, 10, -3 }, { 7801, 10, -3 }, { 112651, 10, -4 }, { 4269, 10, -3 }, { 95369, 10, -4 }, { 103771, 10, -4 }, { 11269, 10, -3 }, { 104049, 10, -4 }, { 121732, 10, -4 }, { 112731, 10, -4 }, { 121772, 10, -4 }, { 68878, 10, -4 }, { 86628, 10, -4 }, { 5135, 10, -3 }, { 68878, 10, -4 }, { 83368, 10, -4 }, { 3732, 10, -3 }, { 90012, 10, -4 }, { 98354, 10, -4 }, { 118071, 10, -4 }, { 104073, 10, -4 }, { 127077, 10, -4 }, { 112683, 10, -4 }, { 127141, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 } }, y { { 13687, 10, -4 }, { -16313, 10, -4 }, { 18687, 10, -4 }, { 5027, 10, -4 }, { 22348, 10, -4 }, { -6554, 10, -4 }, { -1313, 10, -4 }, { 8687, 10, -4 }, { -1521, 10, -4 }, { -1588, 10, -4 }, { -6659, 10, -4 }, { -6621, 10, -4 }, { 13687, 10, -4 }, { -6313, 10, -4 }, { 8687, 10, -4 }, { 14034, 10, -4 }, { 8895, 10, -4 }, { -1654, 10, -4 }, { -1313, 10, -4 }, { 8412, 10, -4 }, { -17035, 10, -4 }, { 8346, 10, -4 }, { 13379, 10, -4 }, { -6758, 10, -4 }, { -22348, 10, -4 }, { -17174, 10, -4 }, { -12859, 10, -4 }, { -12754, 10, -4 }, { 19887, 10, -4 }, { 20233, 10, -4 }, { 12016, 10, -4 }, { -4413, 10, -4 }, { 11533, 10, -4 }, { -20052, 10, -4 }, { 11425, 10, -4 }, { 19579, 10, -4 }, { -3617, 10, -4 }, { -28547, 10, -4 }, { -20274, 10, -4 }, { -19413, 10, -4 }, { 15587, 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 }, aid1 { 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 16, 18, 18, 20, 21, 22, 24, 25 }, aid2 { 8, 11, 14, 13, 16, 11, 17, 12, 20, 18, 21, 15, 19, 19, 17, 22, 24, 23, 25, 23, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 589, 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 5 }, { 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 3 }, { 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 '00000371C07A38004000000000000000000000000000000000003060 C1800000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C200402122 00088818066C88082662C2919384700864D011C8D807B0C0B00E980001C4001A00003000038800 340000000000000000'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-6-(1-naphthylamino)naphthalene-2-sulfonic 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-6-(1-naphthalenylamino)-2-naphthalenesulfonic 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-6-(naphthalen-1-ylamino)naphthalene-2-sulfonic 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-6-(naphthalen-1-ylamino)naphthalene-2-sulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(naphthalen-1-ylamino)-4-oxidanyl-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-6-(1-naphthylamino)naphthalene-2-sulfonic 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/C20H15NO4S/c22-20-12-16(26(23,24)25)10-14-8-9-15( 11-18(14)20)21-19-7-3-5-13-4-1-2-6-17(13)19/h1-12,21-22H,(H,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OKRZIVVDNBSRQV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", 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 "365.07217913" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H15NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=CC=C2NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=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=C2C(=C1)C=CC=C2NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=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 { 95, 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 "365.07217913" } }, count { heavy-atom 26, 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 } } }