TPR
  Mrv0541 02231216262D          

 19 20  0  0  0  0            999 V2000
    1.8014    0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -0.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -1.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -0.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915   -0.1727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3915    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    0.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 19  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02752

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO4S/c1-9-4-6-10(7-5-9)18(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1

> <INCHI_KEY>
CGPHGPCHVUSFFA-LLVKDONJSA-N

> <FORMULA>
C12H15NO4S

> <MOLECULAR_WEIGHT>
269.317

> <EXACT_MASS>
269.072178663

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999838782365423

> <JCHEM_AVERAGE_POLARIZABILITY>
26.745314297132673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.6357871689999999

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207482566358276

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
66.4214

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02752

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03095

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tosyl-D-Proline

$$$$