PC-Compounds ::= { { id { id cid 70480438 }, 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 }, element { 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, c, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 18, 23, 26, 47, 26, 10, 11, 13, 9, 12, 34, 15, 19, 39, 10, 14, 27, 28, 29, 12, 30, 31, 32, 33, 16, 18, 35, 36, 37, 16, 17, 21, 23, 21, 20, 22, 24, 25, 38, 40, 23, 26, 41, 42, 43, 44, 45, 46 }, order { 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, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 14, below 27, 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 }, conformers { { x { { 63817, 10, -4 }, { 46, 10, -1 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 46, 10, -1 }, { 28718, 10, -4 }, { 81301, 10, -4 }, { 2868, 10, -3 }, { 3732, 10, -3 }, { 46038, 10, -4 }, { 37398, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 63701, 10, -4 }, { 72641, 10, -4 }, { 54641, 10, -4 }, { 89961, 10, -4 }, { 98622, 10, -4 }, { 63701, 10, -4 }, { 89961, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 23322, 10, -4 }, { 41287, 10, -4 }, { 33317, 10, -4 }, { 48181, 10, -4 }, { 5214, 10, -3 }, { 3343, 10, -3 }, { 41401, 10, -4 }, { 23361, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 93252, 10, -4 }, { 81301, 10, -4 }, { 63773, 10, -4 }, { 92422, 10, -4 }, { 98622, 10, -4 }, { 104822, 10, -4 }, { 110382, 10, -4 }, { 112651, 10, -4 }, { 104182, 10, -4 }, { 112651, 10, -4 } }, y { { -17709, 10, -4 }, { 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 }, { -2363, 10, -4 }, { -7709, 10, -4 }, { 7637, 10, -4 }, { 7846, 10, -4 }, { -2363, 10, -4 }, { -7363, 10, -4 }, { 12984, 10, -4 }, { 7637, 10, -4 }, { 12637, 10, -4 }, { -17363, 10, -4 }, { -2363, 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 }, { 2677, 10, -4 }, { 375, 10, -4 }, { -8086, 10, -4 }, { -10463, 10, -4 }, { -13563, 10, -4 }, { 19184, 10, -4 }, { -17363, 10, -4 }, { -23563, 10, -4 }, { -17363, 10, -4 }, { -7732, 10, -4 }, { 737, 10, -4 }, { 3007, 10, -4 }, { 10737, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 13, 13, 15, 15, 17, 17, 18, 19, 22 }, aid2 { 15, 19, 14, 16, 18, 16, 17, 21, 23, 21, 22, 23 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 625, 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 8 }, { 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 3 }, { 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 3 }, { 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 '00000371E07B31800000000000000000000000000000000000003C40 80000000000000810000001F00100800000D2CC1980C32C883C002008802A4D248008200002500 000088810844C808643EC8D4D194718864B000C8D9C798D9A39E08000000040200001000000008 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 "6,8-difluoro-2-isopropyl-7-(3-methylpiperazin-1-yl)-4-oxo- 1H-quinoline-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 "6,8-difluoro-7-(3-methyl-1-piperazinyl)-4-oxo-2-propan-2-y l-1H-quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2-propan-2-y l-1H-quinoline-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 "6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2-propan-2-y l-1H-quinoline-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 "6,8-bis(fluoranyl)-7-(3-methylpiperazin-1-yl)-4-oxidanylid ene-2-propan-2-yl-1H-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 "6,8-difluoro-2-isopropyl-4-keto-7-(3-methylpiperazino)-1H- 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/C18H21F2N3O3/c1-8(2)14-12(18(25)26)17(24)10-6-11( 19)16(13(20)15(10)22-14)23-5-4-21-9(3)7-23/h6,8-9,21H,4-5,7H2,1-3H3,(H,22,24)( H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "TYQIOYICJIYGEU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 8, 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 "365.15509786" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H21F2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(CCN1)C2=C(C=C3C(=C2F)NC(=C(C3=O)C(=O)O)C(C)C)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(CCN1)C2=C(C=C3C(=C2F)NC(=C(C3=O)C(=O)O)C(C)C)F" }, { 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 { 817, 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 "365.15509786" } }, count { heavy-atom 26, 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 } } }