3331
  -OEChem-10051719263D

 31 31  0     0  0  0  0  0  0999 V2000
    2.4463    0.7845    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3963    0.7925    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    2.1661   -0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    2.1738   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    0.7274    0.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    0.7282    0.8318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.6391    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -0.8613    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    1.3051   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    1.3181   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -1.3234   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -1.7088    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -2.6967   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -3.0821    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -3.5760   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3039   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043    1.3096    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    0.7696    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    2.3859   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    1.1348   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    2.3883    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    1.2493   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.6800   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -1.3337    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -3.0815   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -3.7668    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -4.6451   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.0162    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475    0.9943    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.0156    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935    0.9929    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  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
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00949

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)OCC(COC(N)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)

> <INCHI_KEY>
WKGXYQFOCVYPAC-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.2399

> <EXACT_MASS>
238.095356946

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.387178947658313e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
23.517408996622443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carbamoyloxy)-2-phenylpropyl carbamate

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.6795679436666664

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.460661108821837

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.982561981985281

> <JCHEM_POLAR_SURFACE_AREA>
104.64

> <JCHEM_REFRACTIVITY>
59.58680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$