Mrv1652304302018042D          

 12 11  0  0  0  0            999 V2000
 9998.6249 9999.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9100 9999.7745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
 9999.3398 9999.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1909 9999.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.910010000.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.055610000.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0554 9999.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7691 9999.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4848 9999.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.769110000.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.2006 9999.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9143 9999.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
BMDB0096044

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1

> <INCHI_KEY>
YRIBGSCJIMXMPJ-UHFFFAOYSA-N

> <FORMULA>
C9H20NO2

> <MOLECULAR_WEIGHT>
174.2606

> <EXACT_MASS>
174.149403889

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.726997717196653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(butanoyloxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-3.076039240471746

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.047066258269654

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.5734

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrylcholine

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0096044

> <GENERIC_NAME>
Butyrylcholine

$$$$