57418154
  -OEChem-10051720313D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.6429   -1.1364    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6399    1.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.0017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    0.3901   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -0.9611    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.5649    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB04261

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)

> <INCHI_KEY>
KXDHJXZQYSOELW-UHFFFAOYSA-N

> <FORMULA>
CH3NO2

> <MOLECULAR_WEIGHT>
61.04

> <EXACT_MASS>
61.016378345

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991701129071553

> <JCHEM_AVERAGE_POLARIZABILITY>
4.678537514102712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.5568912479999999

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9193795751141347

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
11.3204

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$