PC-Compounds ::= { { id { id cid 176015 }, 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 { cl, s, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25 }, aid2 { 45, 15, 20, 19, 24, 26, 44, 26, 10, 11, 14, 12, 13, 22, 16, 18, 23, 12, 27, 28, 13, 29, 30, 31, 32, 33, 34, 15, 19, 16, 17, 21, 24, 20, 35, 36, 21, 37, 38, 39, 40, 41, 42, 25, 43, 25, 26 }, order { single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 { { 36916, 10, -4 }, { 31416, 10, -4 }, { 48671, 10, -4 }, { 75033, 10, -4 }, { 75229, 10, -4 }, { 83832, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 4851, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 39739, 10, -4 }, { 48671, 10, -4 }, { 31281, 10, -4 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 5749, 10, -3 }, { 66431, 10, -4 }, { 66511, 10, -4 }, { 75191, 10, -4 }, { 37456, 10, -4 }, { 33471, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 35613, 10, -4 }, { 4356, 10, -3 }, { 25196, 10, -4 }, { 29035, 10, -4 }, { 627, 10, -2 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 57466, 10, -4 }, { 8061, 10, -3 }, { 46916, 10, -4 } }, y { { 0, 10, 0 }, { 53739, 10, -4 }, { 83686, 10, -4 }, { 58718, 10, -4 }, { 28236, 10, -4 }, { 43269, 10, -4 }, { 73686, 10, -4 }, { 83686, 10, -4 }, { 43271, 10, -4 }, { 83686, 10, -4 }, { 68686, 10, -4 }, { 88686, 10, -4 }, { 73686, 10, -4 }, { 68686, 10, -4 }, { 58686, 10, -4 }, { 53686, 10, -4 }, { 58686, 10, -4 }, { 38644, 10, -4 }, { 73686, 10, -4 }, { 43823, 10, -4 }, { 68686, 10, -4 }, { 88686, 10, -4 }, { 37994, 10, -4 }, { 53618, 10, -4 }, { 43202, 10, -4 }, { 38235, 10, -4 }, { 8261, 10, -3 }, { 89513, 10, -4 }, { 63937, 10, -4 }, { 63937, 10, -4 }, { 93436, 10, -4 }, { 93436, 10, -4 }, { 74763, 10, -4 }, { 6786, 10, -3 }, { 34016, 10, -4 }, { 33762, 10, -4 }, { 45007, 10, -4 }, { 38044, 10, -4 }, { 71786, 10, -4 }, { 94056, 10, -4 }, { 91786, 10, -4 }, { 83317, 10, -4 }, { 31794, 10, -4 }, { 25156, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 14, 14, 15, 16, 17, 17, 19, 23, 24 }, aid2 { 16, 23, 15, 19, 16, 17, 21, 24, 21, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 608, 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 "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { 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 "2021.10.14" }, value binary '00000371E07B31004400000000000000000000000000000000003C58 81000000000000B10000001F04000800000C0CC5D80CB2C9830002088802A4D648008200002508 100088150844C808643EE8D4D194618864A000E8D9C798D9A39E08000080040201001000010008 040200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatri cyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoro-6-(4-methyl-1-piperazinyl)-10-oxo-4-thia-1-azatri cyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatri cyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatri cyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoranyl-6-(4-methylpiperazin-1-yl)-10-oxidanylidene-4- thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoro-10-keto-6-(4-methylpiperazino)-4-thia-1-azatricyc lo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H18FN3O3S.ClH/c1-19-2-4-20(5-3-19)14-12(18)8-1 0-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24;/h8-9H,2-7H2,1H3,(H,23,24);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LPQOADBMXVRBNX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.0819685" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H19ClFN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 894, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.0819685" } }, 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 2, tautomers -1 } } }