2734707
  -OEChem-10051720083D

 16 16  0     1  0  0  0  0  0999 V2000
   -0.7633    1.0007   -0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -0.8651   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    1.1972    0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.3254   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -0.1581   -0.7384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6524   -0.6442    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    0.6485    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    0.1465    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873   -2.0869    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -1.8150   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372   -0.3109   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -1.2296    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.4333    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    0.5153   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    1.4591    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -0.6596    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03051

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)[C@H]1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m1/s1

> <INCHI_KEY>
UJJLJRQIPMGXEZ-SCSAIBSYSA-N

> <FORMULA>
C5H8O3

> <MOLECULAR_WEIGHT>
116.1152

> <EXACT_MASS>
116.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993302409774893

> <JCHEM_AVERAGE_POLARIZABILITY>
11.040782628445337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-oxolane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
0.22028649766666664

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8262095725008973

> <JCHEM_PKA_STRONGEST_BASIC>
-4.214793801287089

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
26.383399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$