Mrv0541 05061306552D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011113

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3

> <INCHI_KEY>
OXHNLMTVIGZXSG-UHFFFAOYSA-N

> <FORMULA>
C5H7N

> <MOLECULAR_WEIGHT>
81.1158

> <EXACT_MASS>
81.057849229

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.238325382171231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-pyrrole

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.2768059943333334

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
4.93

> <JCHEM_REFRACTIVITY>
25.713500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylpyrrole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011113

> <GENERIC_NAME>
1-Methylpyrrole

$$$$