PC-Compounds ::= { { id { id cid 70457864 }, 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 }, element { f, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24 }, aid2 { 11, 16, 25, 21, 26, 42, 26, 10, 13, 14, 17, 19, 20, 23, 24, 41, 11, 12, 27, 12, 28, 29, 30, 15, 16, 18, 31, 21, 22, 17, 25, 21, 26, 23, 32, 33, 24, 34, 35, 25, 36, 37, 38, 39, 40 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 12, bottom 10, below 28, parity counterclockwise, 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 }, conformers { { x { { 6428, 10, -3 }, { 60456, 10, -4 }, { 42639, 10, -4 }, { 7794, 10, -3 }, { 103921, 10, -4 }, { 95261, 10, -4 }, { 7794, 10, -3 }, { 42639, 10, -4 }, { 25357, 10, -4 }, { 7794, 10, -3 }, { 7294, 10, -3 }, { 8294, 10, -3 }, { 6928, 10, -3 }, { 86601, 10, -4 }, { 6928, 10, -3 }, { 60341, 10, -4 }, { 5128, 10, -3 }, { 86601, 10, -4 }, { 3396, 10, -3 }, { 42678, 10, -4 }, { 7794, 10, -3 }, { 60341, 10, -4 }, { 25319, 10, -4 }, { 34037, 10, -4 }, { 5128, 10, -3 }, { 95261, 10, -4 }, { 83929, 10, -4 }, { 74545, 10, -4 }, { 84017, 10, -4 }, { 88767, 10, -4 }, { 9197, 10, -3 }, { 37927, 10, -4 }, { 29956, 10, -4 }, { 44821, 10, -4 }, { 48779, 10, -4 }, { 60412, 10, -4 }, { 23176, 10, -4 }, { 19217, 10, -4 }, { 3007, 10, -3 }, { 3804, 10, -3 }, { 2, 10, 0 }, { 109291, 10, -4 } }, y { { -2683, 10, -3 }, { -13516, 10, -4 }, { 17072, 10, -4 }, { 2683, 10, -3 }, { 1183, 10, -3 }, { 2683, 10, -3 }, { -317, 10, -3 }, { -3411, 10, -4 }, { -13478, 10, -4 }, { -1317, 10, -3 }, { -2183, 10, -3 }, { -2183, 10, -3 }, { 183, 10, -3 }, { 183, 10, -3 }, { 1183, 10, -3 }, { -3516, 10, -4 }, { 1622, 10, -4 }, { 1183, 10, -3 }, { 1555, 10, -4 }, { -13411, 10, -4 }, { 1683, 10, -3 }, { 17177, 10, -4 }, { -3478, 10, -4 }, { -18445, 10, -4 }, { 12038, 10, -4 }, { 1683, 10, -3 }, { -11565, 10, -4 }, { -27819, 10, -4 }, { -27936, 10, -4 }, { -1971, 10, -3 }, { -127, 10, -3 }, { 632, 10, -3 }, { 6289, 10, -4 }, { -19229, 10, -4 }, { -12311, 10, -4 }, { 23376, 10, -4 }, { 234, 10, -3 }, { -4578, 10, -4 }, { -23209, 10, -4 }, { -23179, 10, -4 }, { -16599, 10, -4 }, { 1493, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 11, 13, 13, 14, 15, 15, 16, 17, 18, 22 }, aid2 { 13, 14, 7, 1, 15, 16, 18, 21, 22, 17, 25, 21, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 64, 10, 1 } }, { 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 3 }, { 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 '00000371E07B31800000000000000000000018000000000000003C40 80000000000000810000001F00100800000C2CC1980C30C883C002008802A4D648008200002500 000088810844C808643EC8D4D194618864B000C8D9C798D9A39E08000000040200001000000008 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 "6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-piper azin-1-yl-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 "6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(1-pi perazinyl)-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 "6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl] -4-oxo-7-piperazin-1-ylquinoline-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 "6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-piper azin-1-ylquinoline-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 "6,8-bis(fluoranyl)-1-[(1R,2S)-2-fluoranylcyclopropyl]-4-ox idanylidene-7-piperazin-1-yl-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 "6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-keto-7-pipe razino-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/C17H16F3N3O3/c18-10-6-12(10)23-7-9(17(25)26)16(24 )8-5-11(19)15(13(20)14(8)23)22-3-1-21-2-4-22/h5,7,10,12,21H,1-4,6H2,(H,25,26)/ t10-,12+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BIDNAJXICQKXBI-CMPLNLGQSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -9, 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 "367.11437587" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H16F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)[C@@H]4C[C@@H] 4F)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 { 729, 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 "367.11437587" } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }