445504
  -OEChem-10051720013D

 33 34  0     1  0  0  0  0  0999 V2000
    0.3242    1.6142   -0.1084 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    1.8738   -1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    2.7081    0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -1.4252   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    0.5725   -0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.4323    0.5684 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.7448   -0.7182   -0.2872 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6399   -1.9520    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -0.0866    1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -1.3989    2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501   -0.4269   -0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    0.7271   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    0.7884    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -0.0124   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.0884    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -0.7124   -1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -0.6620   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -1.4102   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -0.8207   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -2.7167    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -2.4141    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -0.2999    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    0.6142    2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -2.0729    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -1.2124    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    1.3697    1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -0.0611   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    0.1346    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -1.2940   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643   -1.2520   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468   -2.4222    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565   -0.9062    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -1.4806   -1.3152 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  6  1  0  0  0  0
  1 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02752

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$