MP2
  Mrv0541 02241213562D          

 22 22  0  0  0  0            999 V2000
    0.1646    0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -0.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    0.1010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2643    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.3385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -1.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    0.1010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366   -0.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08199

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CS)(NC(=O)OCC1=CC=CC=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
DHTSUHYTYUXMOL-JTQLQIEISA-N

> <FORMULA>
C13H16N2O5S

> <MOLECULAR_WEIGHT>
312.342

> <EXACT_MASS>
312.077992322

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0007489761684563

> <JCHEM_AVERAGE_POLARIZABILITY>
30.37565315251088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-sulfanylpropanamido]acetic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.5271682713333331

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.961083334017879

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.536679531837528

> <JCHEM_PKA_STRONGEST_BASIC>
-5.477003229709651

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
76.70710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08199

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE

$$$$