34834-67-8.mol
  Mrv0541 07221312512D          

  8  8  0  0  0  0            999 V2000
    0.3367   -0.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.1150    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  1  6  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00950

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCN(C1)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2

> <INCHI_KEY>
XDZKGLWJXJTZJZ-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O2

> <MOLECULAR_WEIGHT>
116.1185

> <EXACT_MASS>
116.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00016234671039202443

> <JCHEM_AVERAGE_POLARIZABILITY>
10.911745149058826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-nitrosopyrrolidin-3-ol

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-0.7032863239999999

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.770680303688787

> <JCHEM_PKA_STRONGEST_BASIC>
3.210559214223714

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
28.909399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00950

> <NAME>
N-nitroso-3-hydroxypyrrolidine

> <UNII>
WVQ8FD4H68

$$$$