Mrv0541 05041402192D          

 11 10  0  0  1  0            999 V2000
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    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
    1.2079   -1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  5  1  6  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
  2 11  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03289

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8AsNO4S/c5-2(3(6)7)1-10-4(8)9/h2,8-9H,1,5H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
FZFDBYKEUGDOOP-REOHCLBHSA-N

> <FORMULA>
C3H8AsNO4S

> <MOLECULAR_WEIGHT>
229.087

> <EXACT_MASS>
228.938999856

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3919014200330303

> <JCHEM_AVERAGE_POLARIZABILITY>
16.361059447136995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-3.7956361696265017

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.504617559168386

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2867317532295037

> <JCHEM_PKA_STRONGEST_BASIC>
8.562131913380197

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
32.5651

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03289

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01083

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiarsa Dihydroxy Cysteine

$$$$