Mrv0541 02231216532D          

 11 10  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    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    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
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03352

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8AsNO5S/c5-2(3(6)7)1-11-4(8,9)10/h2H,1,5H2,(H,6,7)(H2,8,9,10)/t2-/m0/s1

> <INCHI_KEY>
XSWAJYRRDHPZDP-REOHCLBHSA-N

> <FORMULA>
C3H8AsNO5S

> <MOLECULAR_WEIGHT>
245.086

> <EXACT_MASS>
244.933914478

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5335684342882243

> <JCHEM_AVERAGE_POLARIZABILITY>
17.379884930007634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(arsonosulfanyl)propanoic acid

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-4.148708549175802

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.522335509183614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0999268613414688

> <JCHEM_PKA_STRONGEST_BASIC>
9.220526452106462

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000002

> <JCHEM_REFRACTIVITY>
34.008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03352

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01037

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Arsonocysteine

> <SYNONYMS>
S-Arsono-L-cysteine; S-Arsonocysteine

$$$$