Mrv0541 08221314532D          

  7  6  0  0  0  0            999 V2000
    0.7145    0.4125    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
   -0.0000   -0.8250    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
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000774

> <DATABASE_NAME>
drugbank

> <SMILES>
O.C1CNCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2.H2O/c1-2-6-4-3-5-1;/h5-6H,1-4H2;1H2

> <INCHI_KEY>
JRRBJSPQEVZLPI-UHFFFAOYSA-N

> <FORMULA>
C4H12N2O

> <MOLECULAR_WEIGHT>
104.1509

> <EXACT_MASS>
104.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0120311935307427

> <JCHEM_AVERAGE_POLARIZABILITY>
9.880717424091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperazine hydrate

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-0.72880683

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.559244671699773

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
25.448800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000774

> <NAME>
Piperazine hydrate

> <DRUG_DRUGBANK_ID>
DB00592

> <DRUG_NAME>
Piperazine

> <CAS_NUMBER>
16832-43-2

> <UNII>
5O5QWX2S2D

$$$$