PC-Compound ::= { id { id cid 197331 }, 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, 55 }, element { f, o, 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, h, h, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 25, 25, 27, 27, 27, 29, 29, 29 }, aid2 { 23, 20, 29, 26, 28, 55, 28, 11, 15, 18, 10, 19, 22, 16, 27, 47, 11, 12, 16, 17, 13, 14, 30, 31, 32, 15, 33, 34, 14, 37, 38, 35, 36, 39, 40, 41, 42, 43, 44, 45, 20, 23, 20, 21, 24, 26, 25, 46, 24, 48, 26, 28, 49, 50, 51, 52, 53, 54 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 11, top 12, bottom 16, below 17, 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, 55 }, conformers { { x { { 53147, 10, -4 }, { 70468, 10, -4 }, { 87952, 10, -4 }, { 114448, 10, -4 }, { 10573, 10, -3 }, { 53147, 10, -4 }, { 88067, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 87952, 10, -4 }, { 44012, 10, -4 }, { 4232, 10, -3 }, { 82852, 10, -4 }, { 92851, 10, -4 }, { 52102, 10, -4 }, { 2866, 10, -3 }, { 29889, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 97128, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 97128, 10, -4 }, { 88067, 10, -4 }, { 2, 10, 0 }, { 105769, 10, -4 }, { 61808, 10, -4 }, { 81982, 10, -4 }, { 47112, 10, -4 }, { 38996, 10, -4 }, { 36656, 10, -4 }, { 44236, 10, -4 }, { 93857, 10, -4 }, { 98702, 10, -4 }, { 77051, 10, -4 }, { 81705, 10, -4 }, { 5275, 10, -3 }, { 58302, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 34038, 10, -4 }, { 25282, 10, -4 }, { 2574, 10, -3 }, { 102485, 10, -4 }, { 3403, 10, -3 }, { 70468, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 58708, 10, -4 }, { 56438, 10, -4 }, { 64908, 10, -4 }, { 119806, 10, -4 } }, y { { 16509, 10, -4 }, { -13491, 10, -4 }, { 26855, 10, -4 }, { 11784, 10, -4 }, { 2675, 10, -3 }, { -3491, 10, -4 }, { -3838, 10, -4 }, { -21855, 10, -4 }, { -6855, 10, -4 }, { -13837, 10, -4 }, { 576, 10, -4 }, { -15515, 10, -4 }, { -22439, 10, -4 }, { -22554, 10, -4 }, { -13436, 10, -4 }, { -11855, 10, -4 }, { -164, 10, -4 }, { 1509, 10, -4 }, { 1509, 10, -4 }, { -3491, 10, -4 }, { 11509, 10, -4 }, { 1301, 10, -4 }, { 11509, 10, -4 }, { 16509, 10, -4 }, { 11717, 10, -4 }, { 16856, 10, -4 }, { -26855, 10, -4 }, { 16751, 10, -4 }, { -18491, 10, -4 }, { -12163, 10, -4 }, { 5946, 10, -4 }, { 4221, 10, -4 }, { -18037, 10, -4 }, { -21412, 10, -4 }, { -28672, 10, -4 }, { -20501, 10, -4 }, { -20251, 10, -4 }, { -28532, 10, -4 }, { -19602, 10, -4 }, { -13436, 10, -4 }, { -6029, 10, -4 }, { -12932, 10, -4 }, { 4444, 10, -4 }, { 3985, 10, -4 }, { -4771, 10, -4 }, { -182, 10, -3 }, { -24955, 10, -4 }, { 22709, 10, -4 }, { -21486, 10, -4 }, { -29955, 10, -4 }, { -32224, 10, -4 }, { -13122, 10, -4 }, { -21591, 10, -4 }, { -2386, 10, -3 }, { 14905, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 18, 18, 19, 19, 21, 21, 22, 23, 25 }, aid2 { 19, 22, 17, 20, 23, 20, 21, 24, 26, 25, 24, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 712, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3900000000000000000000001800000160000000304000 000000000000810000001F00100800000E2CC1980E32CE83C006008802A4D64800820800252000 0088810D4CC80E263ECCF4DB8571A864E011D8F9C79AD9B39F0800010004021000100002000804 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-3-(methylaminom ethyl)pyrrolidin-1-yl]-4-oxo-quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-3-(methylaminom ethyl)-1-pyrrolidinyl]-4-oxo-3-quinolinecarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-3-(methylaminom ethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-cyclopropyl-6-fluoranyl-8-methoxy-7-[3-methyl-3-(methylami nomethyl)pyrrolidin-1-yl]-4-oxidanylidene-quinoline-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-cyclopropyl-6-fluoro-4-keto-8-methoxy-7-[3-methyl-3-(methy laminomethyl)pyrrolidino]quinoline-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H26FN3O4/c1-21(10-23-2)6-7-24(11-21)17-15(22)8-1 3-16(19(17)29-3)25(12-4-5-12)9-14(18(13)26)20(27)28/h8-9,12,23H,4-7,10-11H2,1- 3H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "WVNPJTBSXXFWIJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 403190735, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H26FN3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 403447243, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1(CCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F)CNC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1(CCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F)CNC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 821, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 403190735, 10, -6 } } }, 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 } }