PC-Compounds ::= { { id { id cid 70519276 }, 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, 52, 53, 54 }, 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, c, h, h, 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, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 16, 21, 30, 54, 30, 9, 10, 12, 8, 11, 38, 15, 22, 25, 9, 13, 31, 32, 33, 11, 34, 35, 36, 37, 14, 16, 18, 19, 15, 39, 17, 20, 20, 21, 23, 40, 24, 41, 42, 27, 28, 43, 44, 26, 45, 26, 46, 27, 47, 29, 30, 48, 49, 50, 51, 52, 53 }, 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, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 13, below 31, 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, 52, 53, 54 }, conformers { { x { { 72038, 10, -4 }, { 107339, 10, -4 }, { 13332, 10, -3 }, { 12466, 10, -3 }, { 72038, 10, -4 }, { 54756, 10, -4 }, { 107339, 10, -4 }, { 54718, 10, -4 }, { 63359, 10, -4 }, { 72077, 10, -4 }, { 63436, 10, -4 }, { 80679, 10, -4 }, { 46038, 10, -4 }, { 8974, 10, -3 }, { 98679, 10, -4 }, { 80679, 10, -4 }, { 98679, 10, -4 }, { 37398, 10, -4 }, { 46, 10, -1 }, { 8974, 10, -3 }, { 107339, 10, -4 }, { 107339, 10, -4 }, { 28718, 10, -4 }, { 3732, 10, -3 }, { 116, 10, -1 }, { 2868, 10, -3 }, { 116, 10, -1 }, { 116, 10, -1 }, { 2, 10, 0 }, { 12466, 10, -3 }, { 54694, 10, -4 }, { 67326, 10, -4 }, { 59355, 10, -4 }, { 7422, 10, -3 }, { 78178, 10, -4 }, { 59469, 10, -4 }, { 67439, 10, -4 }, { 49399, 10, -4 }, { 89812, 10, -4 }, { 37421, 10, -4 }, { 51357, 10, -4 }, { 89812, 10, -4 }, { 101234, 10, -4 }, { 105219, 10, -4 }, { 23361, 10, -4 }, { 37296, 10, -4 }, { 121369, 10, -4 }, { 1129, 10, -2 }, { 121369, 10, -4 }, { 1191, 10, -2 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 13869, 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 }, { -7738, 10, -4 }, { 7296, 10, -4 }, { 12984, 10, -4 }, { 12637, 10, -4 }, { -17363, 10, -4 }, { -2771, 10, -4 }, { 12262, 10, -4 }, { -2363, 10, -4 }, { 7229, 10, -4 }, { 7637, 10, -4 }, { -22363, 10, -4 }, { 12196, 10, -4 }, { 12637, 10, -4 }, { -1471, 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 }, { -13938, 10, -4 }, { 10416, 10, -4 }, { 19184, 10, -4 }, { -16286, 10, -4 }, { -23189, 10, -4 }, { -5892, 10, -4 }, { 18462, 10, -4 }, { -5463, 10, -4 }, { -27732, 10, -4 }, { -25463, 10, -4 }, { -16993, 10, -4 }, { 17577, 10, -4 }, { 15275, 10, -4 }, { 6814, 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, 18, 19, 21, 23, 24, 25 }, aid2 { 15, 25, 13, 14, 16, 18, 19, 15, 17, 20, 20, 21, 23, 24, 27, 26, 26, 27 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 691, 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 2 }, { 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 4 }, { 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 '00000371E07B31000000000000000000000000000000000000003C60 81000000000000814000001F00100800000C2CC1980C32C883C002008802A4D648008200002502 000888810864C808643EC8D5D194618864B000C8D9C798D9E39E48000000040200009000000008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-6-fluoro-4-oxo-7-[3-(p-tolyl)piperazin-1-yl]quinol ine-3-carboxylic 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 "1-ethyl-6-fluoro-7-[3-(4-methylphenyl)-1-piperazinyl]-4-ox o-3-quinolinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-6-fluoro-7-[3-(4-methylphenyl)piperazin-1-yl]-4-ox oquinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-6-fluoro-7-[3-(4-methylphenyl)piperazin-1-yl]-4-ox oquinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-6-fluoranyl-7-[3-(4-methylphenyl)piperazin-1-yl]-4 -oxidanylidene-quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-ethyl-6-fluoro-4-keto-7-[3-(p-tolyl)piperazino]quinoline -3-carboxylic 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/C23H24FN3O3/c1-3-26-12-17(23(29)30)22(28)16-10-18 (24)21(11-20(16)26)27-9-8-25-19(13-27)15-6-4-14(2)5-7-15/h4-7,10-12,19,25H,3,8 -9,13H2,1-2H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HXXOEIYMBDBWJW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "409.18016980" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H24FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C4=CC=C(C=C4)C)F)C(= O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNC(C3)C4=CC=C(C=C4)C)F)C(= 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 { 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 "409.18016980" } }, count { heavy-atom 30, 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 } } }