Mrv0541 02231215532D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02002

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02002

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02725

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Aminoprop-2-Enamide

$$$$