Mrv1718006271811452D          

 12 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  5  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8  9  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02121

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C(C)=O)C1=CNC=CC1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O/c1-5(11)10-7-4-9-3-2-6(7)8/h2-4,6,9H,8H2,1H3,(H,10,11)

> <INCHI_KEY>
OYDGLMPZLLNSIC-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O

> <MOLECULAR_WEIGHT>
153.185

> <EXACT_MASS>
153.090211986

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.815642807835168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-amino-1,4-dihydropyridin-3-yl)acetamide

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-1.9895208606666661

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.62897669361826

> <JCHEM_PKA_STRONGEST_BASIC>
7.900857142850734

> <JCHEM_POLAR_SURFACE_AREA>
67.15

> <JCHEM_REFRACTIVITY>
43.034200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-amino-1,4-dihydropyridin-3-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02121

> <NAME>
3-N-acetylamifampridine

$$$$