Mrv1652304062014082D          

 14 14  0  0  0  0            999 V2000
    0.4875   -1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132    0.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -3.3027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064037

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)C(CS)NC(=O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O3S/c11-7(5-2-1-3-9-5)10-6(4-14)8(12)13/h5-6,9,14H,1-4H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
HXNYBZQLBWIADP-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O3S

> <MOLECULAR_WEIGHT>
218.273

> <EXACT_MASS>
218.072513014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.819505469640678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(pyrrolidin-2-yl)formamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-3.05760573064082

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.24644992189698

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.638613111954281

> <JCHEM_PKA_STRONGEST_BASIC>
9.60925278384727

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
53.088

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(pyrrolidin-2-ylformamido)-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064037

> <GENERIC_NAME>
Prolyl-Cysteine

$$$$