5288598
  -OEChem-10051720293D

 31 32  0     1  0  0  0  0  0999 V2000
   -3.2073   -0.8981   -0.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -2.6851    0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.9482   -1.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    0.9781   -0.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -2.0881   -0.4561 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3354   -1.6521    0.3853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    0.2838    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    2.4917   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.4468    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544   -0.4008    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    2.7450    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -0.5800    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    0.0495   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    1.6173    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -0.8411   -0.0393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1721   -1.8529   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    0.4378   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    3.4374   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    2.2122   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6742    1.5174   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750    1.6699    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    3.1087    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    3.5696    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -0.0569    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -1.5013    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    1.9821    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -1.3808   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025   -2.9558   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -1.9018   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -2.5315    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    1.7804   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04152

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CCCCC2=C1C(=O)NO2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1

> <INCHI_KEY>
HJEPOXZLPHUVFE-ZETCQYMHSA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.2399

> <EXACT_MASS>
238.095356946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.43209888782220074

> <JCHEM_AVERAGE_POLARIZABILITY>
23.33075306682192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{3-oxo-2H,3H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-2.6067941594887483

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.124592698038473

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0544992317896846

> <JCHEM_PKA_STRONGEST_BASIC>
9.476605104470625

> <JCHEM_POLAR_SURFACE_AREA>
101.65

> <JCHEM_REFRACTIVITY>
60.59260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$