PC-Compound ::= { id { id cid 4197381 }, 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 }, element { cl, f, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 21, 22, 13, 20, 26, 20, 10, 17, 39, 8, 9, 14, 15, 10, 28, 29, 13, 30, 31, 11, 12, 13, 16, 18, 32, 33, 34, 35, 36, 37, 38, 17, 20, 19, 21, 22, 40, 41, 42, 23, 24, 25, 43, 25, 44, 45, 27, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 11, top 16, bottom 18, below 32, 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 }, conformers { { x { { 43891, 10, -4 }, { 78532, 10, -4 }, { 82124, 10, -4 }, { 36276, 10, -4 }, { 39284, 10, -4 }, { 61212, 10, -4 }, { 87872, 10, -4 }, { 78812, 10, -4 }, { 87872, 10, -4 }, { 69872, 10, -4 }, { 69872, 10, -4 }, { 61212, 10, -4 }, { 78812, 10, -4 }, { 97872, 10, -4 }, { 92839, 10, -4 }, { 52552, 10, -4 }, { 52552, 10, -4 }, { 61213, 10, -4 }, { 43891, 10, -4 }, { 42703, 10, -4 }, { 52553, 10, -4 }, { 69872, 10, -4 }, { 52552, 10, -4 }, { 69872, 10, -4 }, { 61213, 10, -4 }, { 26428, 10, -4 }, { 2, 10, 0 }, { 82748, 10, -4 }, { 74766, 10, -4 }, { 89963, 10, -4 }, { 93981, 10, -4 }, { 55843, 10, -4 }, { 97896, 10, -4 }, { 104072, 10, -4 }, { 97848, 10, -4 }, { 9822, 10, -3 }, { 95918, 10, -4 }, { 87457, 10, -4 }, { 61212, 10, -4 }, { 46991, 10, -4 }, { 38522, 10, -4 }, { 40791, 10, -4 }, { 47183, 10, -4 }, { 75242, 10, -4 }, { 61213, 10, -4 }, { 21058, 10, -4 }, { 28548, 10, -4 }, { 2475, 10, -3 }, { 16015, 10, -4 }, { 1525, 10, -3 } }, y { { -81, 10, -2 }, { -181, 10, -2 }, { -7882, 10, -4 }, { 12825, 10, -4 }, { -4234, 10, -4 }, { 219, 10, -2 }, { 17108, 10, -4 }, { 22247, 10, -4 }, { 6692, 10, -4 }, { 169, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { 1553, 10, -4 }, { 17147, 10, -4 }, { 25788, 10, -4 }, { 69, 10, -2 }, { 169, 10, -2 }, { -81, 10, -2 }, { 219, 10, -2 }, { 5164, 10, -4 }, { -13101, 10, -4 }, { -131, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -281, 10, -2 }, { 11088, 10, -4 }, { 18749, 10, -4 }, { 27037, 10, -4 }, { 26944, 10, -4 }, { 855, 10, -4 }, { 7753, 10, -4 }, { -12, 10, -2 }, { 10947, 10, -4 }, { 17171, 10, -4 }, { 23347, 10, -4 }, { 22708, 10, -4 }, { 31169, 10, -4 }, { 28867, 10, -4 }, { 281, 10, -2 }, { 27269, 10, -4 }, { 25, 10, -1 }, { 16531, 10, -4 }, { -262, 10, -2 }, { -262, 10, -2 }, { -343, 10, -2 }, { 7988, 10, -4 }, { 5262, 10, -4 }, { 22734, 10, -4 }, { 23498, 10, -4 }, { 14764, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 18, 18, 21, 22, 23, 24 }, aid2 { 18, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 712, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07A3100040000000000000000000000000000000000304080 000000000000810000001F02100000000F0EA1982A320882C004008802A4D24800020000200500 0888010002C808243281B31086300024900088A94798CFE0AF8000000000010000000000000002 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 4-(2-chloro-6-fluoro-phenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin e-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(2-chloro-6-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-te trahydroquinoline-3-carboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 4-(2-chloro-6-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline -3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 4-(2-chloranyl-6-fluoranyl-phenyl)-2,7,7-trimethyl-5-oxidanylidene-1,4,6,8-te trahydroquinoline-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(2-chloro-6-fluoro-phenyl)-5-keto-2,7,7-trimethyl-1,4,6,8- tetrahydroquinoline-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C21H23ClFNO3/c1-5-27-20(26)16-11(2)24-14-9-21(3,4)1 0-15(25)18(14)19(16)17-12(22)7-6-8-13(17)23/h6-8,19,24H,5,9-10H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ZDFVJKKHNGGLRT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 39113505, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C21H23ClFNO3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 391863623, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1=C(NC2=C(C1C3=C(C=CC=C3Cl)F)C(=O)CC(C2)(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1=C(NC2=C(C1C3=C(C=CC=C3Cl)F)C(=O)CC(C2)(C)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 554, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 39113505, 10, -5 } } }, count { heavy-atom 27, 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 18 } }