60196186 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 16 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 23 23 23 20 23 21 10 19 17 22 18 22 9 18 20 13 14 22 10 15 24 16 25 12 14 28 29 13 26 27 32 33 30 31 17 34 21 35 21 19 36 37 38 39 40 41 42 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 9 7 10 15 24 3 1 10 3 9 16 25 3 1 1 5 255 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 8.7893 4.4487 7.9407 4.4487 9.7109 5.3147 7.9407 3.5827 7.0468 7.0468 2.5 2 2.6691 3.4782 6.1808 6.1808 5.3147 8.8468 8.8468 7.9292 5.3147 4.4487 8.7778 7.042 7.042 1.5851 1.4984 1.9336 2.6916 3.543 4.0982 2.9791 2.1675 6.1808 6.1808 9.4576 9.0558 7.3199 7.7104 8.1578 8.7706 9.3977 -1.2107 2.3339 2.3686 0.3339 0.3097 -1.1661 0.2992 -1.1661 0.8339 1.8339 -2.3686 -1.5025 -0.7594 -2.1606 0.3339 2.3339 0.8339 0.8131 1.8547 -0.7007 1.8339 -0.6661 -2.2106 0.2139 2.4539 -1.0418 -1.867 -2.6207 -2.9582 -2.7772 -2.1606 -0.2224 -0.395 -0.2861 2.9539 1.7486 2.4384 -0.586 -1.2808 -2.2034 -2.8306 -2.2178 3 3 9 10 15 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 560 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E07339004000000000000000000000000001600000002C4000000000000000800000001F0400000000083CE180068208030004088800215218028008006020000008004800080A040000A0040F100000C60098A0020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 [7-fluoro-4-(methylsulfanylmethyl)-3-oxo-4a,8a-dihydro-1,4-benzoxazin-6-yl] pyrrolidine-1-carboxylate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 1-pyrrolidinecarboxylic acid [7-fluoro-4-[(methylthio)methyl]-3-oxo-4a,8a-dihydro-1,4-benzoxazin-6-yl] ester IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 [7-fluoro-4-(methylsulfanylmethyl)-3-oxo-4a,8a-dihydro-1,4-benzoxazin-6-yl] pyrrolidine-1-carboxylate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 [7-fluoranyl-4-(methylsulfanylmethyl)-3-oxidanylidene-4a,8a-dihydro-1,4-benzoxazin-6-yl] pyrrolidine-1-carboxylate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 pyrrolidine-1-carboxylic acid [7-fluoro-3-keto-4-[(methylthio)methyl]-4a,8a-dihydro-1,4-benzoxazin-6-yl] ester InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C15H19FN2O4S/c1-23-9-18-11-7-12(22-15(20)17-4-2-3-5-17)10(16)6-13(11)21-8-14(18)19/h6-7,11,13H,2-5,8-9H2,1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 LZAOFJHJJSCWNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 342.104956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C15H19FN2O4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 342.385763 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CSCN1C2C=C(C(=CC2OCC1=O)F)OC(=O)N3CCCC3 SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CSCN1C2C=C(C(=CC2OCC1=O)F)OC(=O)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 84.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 342.104956 23 2 0 2 0 0 0 0 1 2