705712
  -OEChem-10051721243D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.9567   -1.6616   -0.3142 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.5470   -1.7078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -2.9645    0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    0.8354    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    2.3678   -0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    0.2677   -0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370   -0.6412    0.6281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.7953    0.2926 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6336   -0.9133   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    1.6221    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    0.0643   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -1.3187    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    1.0704   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    0.6548   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.7281    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    0.2586    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105    1.8381   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    1.0376   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -0.9380    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    1.3685    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    2.6931    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    1.4515    2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.3815   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -2.0788    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    1.4133   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -1.0392    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    2.5715   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439    2.7054   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.4289   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    2.1878   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08599

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XTCIPBHRVYICGT-SSDOTTSWSA-N/SDF?record_type=3d

> <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

$$$$