Mrv0541 07221312512D          

  8  8  0  0  0  0            999 V2000
   -2.2393    1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00949

> <DATABASE_NAME>
drugbank

> <SMILES>
O=NC1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O/c8-7-5-1-3-6-4-2-5/h5-6H,1-4H2

> <INCHI_KEY>
GYOBZYGGVLLHBK-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O

> <MOLECULAR_WEIGHT>
114.1457

> <EXACT_MASS>
114.079312952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9992261164909451

> <JCHEM_AVERAGE_POLARIZABILITY>
11.948846613953053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrosopiperidine

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-0.3971359613333334

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.054873421010498

> <JCHEM_PKA_STRONGEST_BASIC>
10.11098785676807

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
29.996000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00949

> <NAME>
N-mononitrosopiperazine

$$$$