PC-Compounds ::= { { id { id cid 70519475 }, 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, 51 }, element { f, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 16, 21, 29, 51, 29, 9, 10, 12, 8, 11, 37, 15, 22, 23, 9, 13, 30, 31, 32, 11, 33, 34, 35, 36, 14, 16, 19, 20, 15, 38, 17, 18, 18, 21, 39, 25, 40, 26, 41, 24, 28, 42, 43, 24, 44, 29, 27, 45, 27, 46, 47, 48, 49, 50 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 13, below 30, 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, 51 }, conformers { { x { { 63359, 10, -4 }, { 9866, 10, -3 }, { 124641, 10, -4 }, { 115981, 10, -4 }, { 63359, 10, -4 }, { 46077, 10, -4 }, { 9866, 10, -3 }, { 46038, 10, -4 }, { 54679, 10, -4 }, { 63397, 10, -4 }, { 54756, 10, -4 }, { 72, 10, -1 }, { 37359, 10, -4 }, { 8106, 10, -3 }, { 9, 10, 0 }, { 72, 10, -1 }, { 9, 10, 0 }, { 8106, 10, -3 }, { 28718, 10, -4 }, { 3732, 10, -3 }, { 9866, 10, -3 }, { 9866, 10, -3 }, { 10732, 10, -3 }, { 10732, 10, -3 }, { 20038, 10, -4 }, { 28641, 10, -4 }, { 2, 10, 0 }, { 10732, 10, -3 }, { 115981, 10, -4 }, { 40681, 10, -4 }, { 58646, 10, -4 }, { 50676, 10, -4 }, { 6554, 10, -3 }, { 69499, 10, -4 }, { 50789, 10, -4 }, { 5876, 10, -3 }, { 4072, 10, -3 }, { 81132, 10, -4 }, { 81132, 10, -4 }, { 28742, 10, -4 }, { 42678, 10, -4 }, { 92554, 10, -4 }, { 9654, 10, -3 }, { 11269, 10, -3 }, { 14681, 10, -4 }, { 28617, 10, -4 }, { 14619, 10, -4 }, { 10422, 10, -3 }, { 11269, 10, -3 }, { 11042, 10, -3 }, { 13001, 10, -3 } }, y { { 12879, 10, -4 }, { 22637, 10, -4 }, { 7637, 10, -4 }, { 22637, 10, -4 }, { -7604, 10, -4 }, { -17671, 10, -4 }, { -7363, 10, -4 }, { -7671, 10, -4 }, { -2638, 10, -4 }, { -17604, 10, -4 }, { -22637, 10, -4 }, { -2571, 10, -4 }, { -2704, 10, -4 }, { -7709, 10, -4 }, { -2363, 10, -4 }, { 7846, 10, -4 }, { 7637, 10, -4 }, { 12984, 10, -4 }, { -7738, 10, -4 }, { 7296, 10, -4 }, { 12637, 10, -4 }, { -17363, 10, -4 }, { -2363, 10, -4 }, { 7637, 10, -4 }, { -2771, 10, -4 }, { 12262, 10, -4 }, { 7229, 10, -4 }, { -22363, 10, -4 }, { 12637, 10, -4 }, { -10792, 10, -4 }, { 2127, 10, -4 }, { 2097, 10, -4 }, { -23422, 10, -4 }, { -16504, 10, -4 }, { -27402, 10, -4 }, { -27372, 10, -4 }, { -20792, 10, -4 }, { -13909, 10, -4 }, { 19184, 10, -4 }, { -13938, 10, -4 }, { 10416, 10, -4 }, { -16286, 10, -4 }, { -23189, 10, -4 }, { -5463, 10, -4 }, { -5892, 10, -4 }, { 18462, 10, -4 }, { 10308, 10, -4 }, { -27732, 10, -4 }, { -25463, 10, -4 }, { -16993, 10, -4 }, { 10737, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 12, 12, 13, 13, 14, 15, 16, 17, 17, 19, 20, 21, 23, 25, 26 }, aid2 { 15, 23, 13, 14, 16, 19, 20, 15, 17, 18, 18, 21, 25, 26, 24, 24, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 664, 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 7 }, { 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 '00000371E07B31000000000000000000000000000000000000003C60 81000000000000814000001F00100800000C2CC1980C32C883C002008802A4D648008200002502 000888810864C808643EC8D5D194618864B000C8D9C798D9A39E08000000040200001000000008 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 "1-ethyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-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 "1-ethyl-6-fluoro-4-oxo-7-(3-phenyl-1-piperazinyl)-3-quinol inecarboxylic 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 "1-ethyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline -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 "1-ethyl-6-fluoro-4-oxo-7-(3-phenylpiperazin-1-yl)quinoline -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 "1-ethyl-6-fluoranyl-4-oxidanylidene-7-(3-phenylpiperazin-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 "1-ethyl-6-fluoro-4-keto-7-(3-phenylpiperazino)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/C22H22FN3O3/c1-2-25-12-16(22(28)29)21(27)15-10-17 (23)20(11-19(15)25)26-9-8-24-18(13-26)14-6-4-3-5-7-14/h3-7,10-12,18,24H,2,8-9, 13H2,1H3,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VSTMDLUQUZSCCD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 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 "395.16451973" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C4=CC=CC=C4)F)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C4=CC=CC=C4)F)C(=O)O" }, { 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 "395.16451973" } }, count { heavy-atom 29, 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 } } }