Mrv0541 04191212182D          

  8  7  0  0  0  0            999 V2000
   -1.4289    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  7  5  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01612

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCON=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3

> <INCHI_KEY>
InChIKey=CSDTZUBPSYWZDX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.840100937582324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
117.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H11NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentyl nitrite

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.3125660403333335

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
117.1463

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8145129168936718

> <JCHEM_POLAR_SURFACE_AREA>
38.66

> <JCHEM_REFRACTIVITY>
31.678600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyl nitrite

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01612

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Amyl Nitrite

> <SYNONYMS>
n-Amyl nitrite; Nitramyl; Pentyl nitrite

$$$$