448166
  -OEChem-10051720243D

 16 15  0     0  0  0  0  0  0999 V2000
    1.6005    0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -1.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    1.1323    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    1.1324   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.9522   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -1.3226   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -1.3225    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -1.0064   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -0.8764   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -0.8764    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  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
M  END
> <DATABASE_ID>
DB03919

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-3-5-4(6)7-2/h3H2,1-2H3,(H,5,6)

> <INCHI_KEY>
AEARPZNULDFPNQ-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.61324136906709e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
10.717608352438882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-ethylcarbamate

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.16948682833333342

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.118430397874654

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
25.734800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$