PC-Compounds ::= { { id { id cid 54722154 }, 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, 47 }, element { s, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 5, 6, 7, 24, 13, 44, 14, 17, 47, 10, 14, 18, 19, 21, 38, 11, 15, 13, 16, 13, 14, 17, 20, 30, 22, 31, 23, 32, 33, 34, 24, 25, 22, 35, 23, 27, 36, 37, 26, 28, 39, 29, 40, 41, 42, 43, 29, 45, 46 }, order { single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 21, ltop 9, lbottom 27, right 23, rtop 37, rbottom 17, parity opposite, 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, 47 }, conformers { { x { { 107282, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 107282, 10, -4 }, { 117282, 10, -4 }, { 97282, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 93252, 10, -4 }, { 121312, 10, -4 }, { 87501, 10, -4 }, { 81301, 10, -4 }, { 75101, 10, -4 }, { 41291, 10, -4 }, { 107282, 10, -4 }, { 121312, 10, -4 }, { 112651, 10, -4 } }, y { { -75, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -12847, 10, -4 }, { 7847, 10, -4 }, { 75, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { -7708, 10, -4 }, { 75, 10, -2 }, { 2708, 10, -4 }, { 25, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { -19046, 10, -4 }, { 14046, 10, -4 }, { -225, 10, -2 }, { -287, 10, -2 }, { -225, 10, -2 }, { -10829, 10, -4 }, { 5829, 10, -4 }, { -37, 10, -2 }, { -37, 10, -2 }, { 206, 10, -2 }, { 44, 10, -2 }, { 175, 10, -2 }, { 237, 10, -2 }, { 175, 10, -2 }, { 206, 10, -2 }, { 287, 10, -2 }, { 206, 10, -2 }, { -206, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 11, 11, 12, 12, 15, 16, 19, 19, 20, 24, 25, 26, 28 }, aid2 { 10, 14, 11, 15, 13, 16, 13, 14, 20, 22, 24, 25, 22, 26, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 842, 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 7 }, { 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 5 }, { 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 '00000371E07B38004000000000000000000000000000000000003060 80000000000000814000001E04100800000C0C81D80432C183C002828802A5525070C200402122 0008881D086CC808263AC8919184700866D601C8D94790C0200E00000000000201000000000000 040200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(E)-3-(4-hydroxy-1-methyl-2-oxo-3-quinolyl)-1-methyl-3 -oxo-prop-1-enyl]amino]benzenesulfonic 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 "2-[[(E)-4-(4-hydroxy-1-methyl-2-oxo-3-quinolinyl)-4-oxobut -2-en-2-yl]amino]benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4 -oxobut-2-en-2-yl]amino]benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut -2-en-2-yl]amino]benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(E)-4-(1-methyl-4-oxidanyl-2-oxidanylidene-quinolin-3- yl)-4-oxidanylidene-but-2-en-2-yl]amino]benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(E)-3-(4-hydroxy-2-keto-1-methyl-3-quinolyl)-3-keto-1- methyl-prop-1-enyl]amino]besylic 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/C20H18N2O6S/c1-12(21-14-8-4-6-10-17(14)29(26,27)2 8)11-16(23)18-19(24)13-7-3-5-9-15(13)22(2)20(18)25/h3-11,21,24H,1-2H3,(H,26,27 ,28)/b12-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UCJHKGUEOBRSFJ-VAWYXSNFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 28, 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 "414.08855747" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H18N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "414.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=CC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O)NC3=CC=CC=C3S(=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 "C/C(=C\C(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O)/NC3=CC=CC=C3S(=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 { 132, 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 "414.08855747" } }, 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 } } }