Mrv1652304032018462D          

 16 16  0  0  0  0            999 V2000
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    5.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298    5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16  1  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062253

> <DATABASE_NAME>
bmdb

> <SMILES>
CSCCC(N)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)

> <INCHI_KEY>
DZMGFGQBRYWJOR-UHFFFAOYSA-N

> <FORMULA>
C10H18N2O3S

> <MOLECULAR_WEIGHT>
246.327

> <EXACT_MASS>
246.103813142

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.68603210876713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-amino-4-(methylsulfanyl)butanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.455618115307908

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7783018921990474

> <JCHEM_PKA_STRONGEST_BASIC>
8.408732693688492

> <JCHEM_POLAR_SURFACE_AREA>
83.63

> <JCHEM_REFRACTIVITY>
62.57250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
met-pro

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062253

> <GENERIC_NAME>
Methionyl-Proline

$$$$