70679359 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 16 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 13 14 14 14 15 16 16 17 9 27 11 18 34 18 7 10 25 11 12 26 8 11 19 9 20 21 10 22 23 24 15 17 14 15 28 29 16 30 31 32 17 18 33 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 7 5 8 11 19 1 1 9 1 8 10 22 1 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 6.5519 6.3301 2.866 2 4.6551 4.5981 5.4641 6.2731 5.9641 4.9641 5.4641 4.5981 5.4641 4.5981 5.4641 3.732 3.732 2.866 4.9117 6.5831 6.8395 6.5765 5.0289 4.3576 4.0654 4.0611 6.2997 5.6762 6.0747 4.1996 4.9966 6.001 3.1951 2.3291 3.7957 -0.0521 -4.0521 -2.5521 2.0357 -0.0521 1.4479 2.0357 2.9867 2.9867 0.4479 -1.0521 -2.5521 -3.0521 -1.5521 -2.5521 -1.5521 -3.0521 1.1664 1.4987 2.2878 2.8897 3.6033 3.1156 1.8441 0.2579 4.3621 -3.1347 -2.4445 -3.5271 -3.5271 -1.2421 -1.2421 -4.3621 5 5 7 9 11 1 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 431 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E0733000400000000000000000000000000160000000200000000000000000000000001E04100800000C28C5C004800802C00204880225D258008000002002000008818800480844120081201450000494008891829801000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]cyclohexa-1,3-diene-1-carboxylic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]-oxomethyl]amino]-1-cyclohexa-1,3-dienecarboxylic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]cyclohexa-1,3-diene-1-carboxylic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 3-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]carbonylamino]cyclohexa-1,3-diene-1-carboxylic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 3-[[(2S,4S)-4-mercaptoprolyl]amino]cyclohexa-1,3-diene-1-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C12H16N2O3S/c15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17/h3-4,9-10,13,18H,1-2,5-6H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 NLOJNIVTLXKLBG-UWVGGRQHSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 268.088163 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C12H16N2O3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 268.33204 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1CC(=CC(=C1)NC(=O)C2CC(CN2)S)C(=O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1CC(=CC(=C1)NC(=O)[C@@H]2C[C@@H](CN2)S)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 79.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 268.088163 18 2 2 0 0 0 0 0 1 6