5280980
  -OEChem-10051719223D

 23 24  0     1  0  0  0  0  0999 V2000
   -0.5983    1.0573    0.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    1.1491   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612   -2.9572   -0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -2.3130    1.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.0938   -0.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    0.1365    0.1606 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    1.0226    1.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3967   -0.6647   -0.4520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7014    2.1539    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    1.1207   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.0274    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -2.0410    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -0.2406   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048    0.4553    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    0.7279    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -0.6323   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    2.4991    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    3.0051    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -1.0248   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    1.2170    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.2673    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -3.8691   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    0.4043   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00766

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\C(O2)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1

> <INCHI_KEY>
HZZVJAQRINQKSD-PBFISZAISA-N

> <FORMULA>
C8H9NO5

> <MOLECULAR_WEIGHT>
199.1608

> <EXACT_MASS>
199.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999792598296275

> <JCHEM_AVERAGE_POLARIZABILITY>
18.12780629947371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-1.521207563

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.522017294386343

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3169081461310097

> <JCHEM_PKA_STRONGEST_BASIC>
-2.572438391835412

> <JCHEM_POLAR_SURFACE_AREA>
87.07

> <JCHEM_REFRACTIVITY>
44.252500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$