SMG
  Mrv0541 02231217432D          

 17 16  0  0  0  0            999 V2000
   -3.6435   -0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -1.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    0.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -0.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    1.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -0.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3578   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -0.4281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 12  8  1  1  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04511

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CCSC)(NC(=O)CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1

> <INCHI_KEY>
CZFFMUMOBDIXJU-ZCFIWIBFSA-N

> <FORMULA>
C9H15NO5S

> <MOLECULAR_WEIGHT>
249.284

> <EXACT_MASS>
249.067093285

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998441146125801

> <JCHEM_AVERAGE_POLARIZABILITY>
24.650221311195796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(3-carboxypropanamido)-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.2835735863333334

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2763965075013

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5370787878022014

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9881487441101906

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
57.923100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04511

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02922

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Succinyl Methionine

$$$$