Mrv1652309162020532D          

 16 15  0  0  0  0            999 V2000
   -0.6445   -0.1993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0696   -0.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    1.0358    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0769    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -1.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -1.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -1.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  6  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
  4 16  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
BMDB0062101

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C(=O)O[C@H](CC(O)=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1/t9-/m1/s1

> <INCHI_KEY>
LRCNOZRCYBNMEP-SECBINFHSA-O

> <FORMULA>
C11H22NO4

> <MOLECULAR_WEIGHT>
232.299

> <EXACT_MASS>
232.154334613

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.008049668318172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-carboxy-2-[(2-methylpropanoyl)oxy]propyl]trimethylazanium

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-3.202858512471745

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.268923893967359

> <JCHEM_PKA_STRONGEST_BASIC>
-7.089988723429431

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
71.00110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyryl-carnitine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062101

> <GENERIC_NAME>
Isobutyrylcarnitine

$$$$