Mrv0541 05041401322D          

 12 11  0  0  1  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  4  7  1  1  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03676

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CS[As](C)(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H12AsNO3S/c1-6(2,10)11-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
HBKZDQYWGRUTJX-BYPYZUCNSA-N

> <FORMULA>
C5H12AsNO3S

> <MOLECULAR_WEIGHT>
241.14

> <EXACT_MASS>
240.975385362

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008916521755136486

> <JCHEM_AVERAGE_POLARIZABILITY>
19.547497218276945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(dimethylarsoryl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-3.266388960108434

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6733431382914208

> <JCHEM_PKA_STRONGEST_BASIC>
9.045684789868341

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
40.7702

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03676

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00825

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cystein-S-Yl Cacodylate

$$$$