Mrv0541 02231215442D          

  9  8  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01808

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8AsNO3S/c5-2(3(6)7)1-9-4-8/h2,4,8H,1,5H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
SHJQITKLZDPXCU-REOHCLBHSA-N

> <FORMULA>
C3H8AsNO3S

> <MOLECULAR_WEIGHT>
213.087

> <EXACT_MASS>
212.944085234

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0161273085504165

> <JCHEM_AVERAGE_POLARIZABILITY>
15.649919129803573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-3.5854045081562713

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.090468053032376

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4745133677066609

> <JCHEM_PKA_STRONGEST_BASIC>
8.787536248156284

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
30.8005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01808

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01089

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiarsahydroxy-Cysteine

$$$$