Mrv0541 02231219002D          

 13 13  0  0  0  0            999 V2000
    5.0073  -10.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198  -11.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073  -12.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823  -12.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699  -11.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823  -10.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198  -10.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -9.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -8.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -8.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -7.3209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -6.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448  -10.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001240

> <DATABASE_NAME>
bmdb

> <SMILES>
CNCCCC(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3

> <INCHI_KEY>
SGDIDUFQYHRMPR-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.11061308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.19533049172019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(methylamino)-1-(pyridin-3-yl)butan-1-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.34734540000000025

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.844110312826558

> <JCHEM_PKA_STRONGEST_BASIC>
10.276879573131845

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
51.8926

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pseudooxynicotine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001240

> <GENERIC_NAME>
Pseudooxynicotine

> <SYNONYMS>
4-(methylamino)-1-(3-pyridinyl)-1-butanone; 4-(methylamino)-1-(3-pyridyl)-1-butanone; Pseudooxynicotine

$$$$