CXM
  Mrv0541 02231216322D          

 13 12  0  0  0  0            999 V2000
    1.3524    0.5508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    0.1383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0767    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    0.5508    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -1.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    0.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -1.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    0.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02899

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

> <INCHI_KEY>
LWQBAQJPCYBWJQ-BYPYZUCNSA-N

> <FORMULA>
C6H11NO4S

> <MOLECULAR_WEIGHT>
193.221

> <EXACT_MASS>
193.040878535

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9986764799310388

> <JCHEM_AVERAGE_POLARIZABILITY>
18.441299525111646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(carboxyamino)-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.36496074666666695

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.256333388816028

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.484575446962719

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
43.884299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02899

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01067

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Carboxymethionine

$$$$