TBL
  Mrv0541 02241214122D          

 18 18  0  0  0  0            999 V2000
   -0.2088   -0.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -0.1972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -0.6097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326   -0.1972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6326    0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616   -0.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -1.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5 18  1  1  0  0  0
  7  5  1  0  0  0  0
  7  9  1  0  0  0  0
  8  7  2  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08599

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(NS(=O)(=O)C1=CC=C(OC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1

> <INCHI_KEY>
XTCIPBHRVYICGT-SSDOTTSWSA-N

> <FORMULA>
C10H13NO5S

> <MOLECULAR_WEIGHT>
259.279

> <EXACT_MASS>
259.051443221

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0003096709590056

> <JCHEM_AVERAGE_POLARIZABILITY>
24.369122484858543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(4-methoxybenzenesulfonamido)propanoic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.6920289363333338

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.447335526698089

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6739493402775025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849440685497333

> <JCHEM_POLAR_SURFACE_AREA>
92.7

> <JCHEM_REFRACTIVITY>
60.15430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08599

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(4-methoxyphenyl)sulfonyl]-D-alanine

$$$$