5287781
  -OEChem-10051720253D

 18 18  0     1  0  0  0  0  0999 V2000
    2.0792   -1.2562    0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    1.0140    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    1.2724   -0.6826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.7751    0.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1861   -0.0764   -0.5856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8125    0.3311    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -1.9493   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    1.4524    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.0129    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.1234    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -0.5303   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    0.2251    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873    2.0142   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -2.4008    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -1.6404   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -2.7231   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    2.4162    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792   -1.2359    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C)C=CN[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c1-4-2-3-7-5(4)6(8)9/h2-5,7H,1H3,(H,8,9)/t4-,5-/m1/s1

> <INCHI_KEY>
ZVJPMCWYCLEWPG-RFZPGFLSSA-N

> <FORMULA>
C6H9NO2

> <MOLECULAR_WEIGHT>
127.1412

> <EXACT_MASS>
127.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004572805564840854

> <JCHEM_AVERAGE_POLARIZABILITY>
12.63534408597901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-3-methyl-2,3-dihydro-1H-pyrrole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-2.1915792401064933

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7952153323258122

> <JCHEM_PKA_STRONGEST_BASIC>
10.333729747511988

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
32.629000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$