3332061
  -OEChem-10051719463D

 12 11  0     0  0  0  0  0  0999 V2000
    1.3734    1.0798    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.1711    0.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -1.1235   -0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    0.0061    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522    0.0585    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.1502   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -1.9741    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -1.2171    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    1.1917   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    2.0689   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -1.1929   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562   -1.9581   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02002

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)

> <INCHI_KEY>
IUMRWGYGZHKZKF-UHFFFAOYSA-N

> <FORMULA>
C3H6N2O

> <MOLECULAR_WEIGHT>
86.0925

> <EXACT_MASS>
86.048012824

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00015909108381798043

> <JCHEM_AVERAGE_POLARIZABILITY>
8.125215403284901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoprop-2-enamide

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.4298339133333333

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.273320384200222

> <JCHEM_PKA_STRONGEST_BASIC>
3.2018500674764447

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
22.738500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$