PC-Compounds ::= { { id { id cid 70482199 }, 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, 48, 49, 50 }, element { i, f, f, f, o, o, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29, 29, 31, 31, 32, 32 }, aid2 { 28, 17, 18, 33, 21, 23, 30, 50, 30, 14, 15, 16, 12, 21, 41, 19, 24, 26, 13, 14, 34, 15, 35, 36, 37, 38, 39, 40, 17, 18, 19, 22, 20, 22, 23, 27, 42, 25, 25, 43, 30, 28, 29, 44, 45, 46, 31, 32, 47, 33, 48, 33, 49 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 10, top 13, bottom 14, below 34, parity any, type tetrahedral } }, 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, 48, 49, 50 }, conformers { { x { { 11418, 10, -3 }, { 79376, 10, -4 }, { 61559, 10, -4 }, { 9686, 10, -3 }, { 34052, 10, -4 }, { 9686, 10, -3 }, { 122841, 10, -4 }, { 11418, 10, -3 }, { 61559, 10, -4 }, { 35796, 10, -4 }, { 9686, 10, -3 }, { 45745, 10, -4 }, { 50778, 10, -4 }, { 52408, 10, -4 }, { 60552, 10, -4 }, { 702, 10, -2 }, { 7926, 10, -3 }, { 702, 10, -2 }, { 882, 10, -2 }, { 882, 10, -2 }, { 29949, 10, -4 }, { 7926, 10, -3 }, { 9686, 10, -3 }, { 10552, 10, -3 }, { 10552, 10, -3 }, { 9686, 10, -3 }, { 2, 10, 0 }, { 10552, 10, -3 }, { 882, 10, -2 }, { 11418, 10, -3 }, { 10552, 10, -3 }, { 882, 10, -2 }, { 9686, 10, -3 }, { 42388, 10, -4 }, { 45124, 10, -4 }, { 52717, 10, -4 }, { 55487, 10, -4 }, { 47378, 10, -4 }, { 61224, 10, -4 }, { 66752, 10, -4 }, { 33252, 10, -4 }, { 79332, 10, -4 }, { 11089, 10, -3 }, { 20624, 10, -4 }, { 13832, 10, -4 }, { 19376, 10, -4 }, { 8283, 10, -3 }, { 11089, 10, -3 }, { 8283, 10, -3 }, { 12821, 10, -3 } }, y { { -5, 10, -1 }, { -5346, 10, -4 }, { 25242, 10, -4 }, { -35, 10, -1 }, { -14892, 10, -4 }, { 35, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 4758, 10, -4 }, { 234, 10, -3 }, { 5, 10, -1 }, { 1333, 10, -4 }, { -7307, 10, -4 }, { 8791, 10, -4 }, { -5191, 10, -4 }, { 9792, 10, -4 }, { 4653, 10, -4 }, { 20208, 10, -4 }, { 1, 10, 0 }, { 2, 10, 0 }, { -5772, 10, -4 }, { 25347, 10, -4 }, { 25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { -4765, 10, -4 }, { -1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -3879, 10, -4 }, { -9851, 10, -4 }, { -13197, 10, -4 }, { 14172, 10, -4 }, { 12416, 10, -4 }, { -11354, 10, -4 }, { -5167, 10, -4 }, { 7995, 10, -4 }, { 31546, 10, -4 }, { 69, 10, -2 }, { 1403, 10, -4 }, { -4141, 10, -4 }, { -10934, 10, -4 }, { -69, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { 231, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 16, 16, 17, 18, 19, 20, 20, 23, 24, 26, 26, 28, 29, 31, 32 }, aid2 { 19, 24, 10, 17, 18, 19, 22, 20, 22, 23, 25, 25, 28, 29, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 846, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B39800002000000000000000000000001600000003060 80000000000000814000001F00300800000C2CC3980C32C883C002008802A5D658008200002502 000888810864C808647EC8D5D194618864B600C8D9C798D9A39E08000000040200001000000008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(4-fluoro-2- iodo-phenyl)-4-oxo-quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(3-acetamido-1-pyrrolidinyl)-6,8-difluoro-1-(4-fluoro-2- iodophenyl)-4-oxo-3-quinolinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(4-fluoro-2- iodophenyl)-4-oxoquinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(3-acetamidopyrrolidin-1-yl)-6,8-difluoro-1-(4-fluoro-2- iodophenyl)-4-oxoquinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(3-acetamidopyrrolidin-1-yl)-6,8-bis(fluoranyl)-1-(4-flu oranyl-2-iodanyl-phenyl)-4-oxidanylidene-quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(3-acetamidopyrrolidino)-6,8-difluoro-1-(4-fluoro-2-iodo -phenyl)-4-keto-quinoline-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H17F3IN3O4/c1-10(30)27-12-4-5-28(8-12)20-15(24 )7-13-19(18(20)25)29(9-14(21(13)31)22(32)33)17-3-2-11(23)6-16(17)26/h2-3,6-7,9 ,12H,4-5,8H2,1H3,(H,27,30)(H,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DTHQPIYHSVYGEG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "571.02159" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H17F3IN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "571.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=C(C=C (C=C4)F)I)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1CCN(C1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=C(C=C (C=C4)F)I)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 9, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "571.02159" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }