Mrv0541 02231217132D          

 20 19  0  0  1  0            999 V2000
   -4.5051    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    3.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    4.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383    4.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438    4.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    3.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433    5.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    4.9452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4304    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    5.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    4.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341    4.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8676    4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    3.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
DB03832

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m0/s1

> <INCHI_KEY>
InChIKey=CXTATJFJDMJMIY-ZDUSSCGKSA-O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.35984984401792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.217483453

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C15H30NO4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-carboxy-2-(octanoyloxy)propyl]trimethylazanium

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-1.5230014658050801

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
288.403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022269

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
89.4316

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-3-carboxy-2-(octanoyloxy)propyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03832

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium

$$$$