10011944
  -OEChem-03191817573D

 18 17  0     0  0  0  0  0  0999 V2000
    1.4898    0.6168    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378   -0.3880   -0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -1.2789   -0.0050 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7631    0.6443   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -0.0522   -0.0053 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9039    0.5581    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -0.3289    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -0.2653    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238    0.4942   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    1.2129    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.2264   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -1.0025   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -0.9784    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.8952   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994   -0.8972    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905    1.1482    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    1.1058   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    0.1635   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DBMET02011

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FBOGSWRRYABFKU-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OCCCCO[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO4/c6-3-1-2-4-9-5(7)8/h6H,1-4H2

> <INCHI_KEY>
FBOGSWRRYABFKU-UHFFFAOYSA-N

> <FORMULA>
C4H9NO4

> <MOLECULAR_WEIGHT>
135.119

> <EXACT_MASS>
135.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.548602622331465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(nitrooxy)butan-1-ol

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.06715797066666661

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.970471092195915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3743159442735076

> <JCHEM_POLAR_SURFACE_AREA>
72.6

> <JCHEM_REFRACTIVITY>
29.753400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrooxy-1-butanol

> <JCHEM_VEBER_RULE>
0

$$$$