7045767
  -OEChem-10051721303D

 31 30  0     1  0  0  0  0  0999 V2000
    0.1642    0.9044   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -2.5350    0.0659 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.9934   -1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    1.9799    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -0.3438   -0.0391 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.0879    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.1337    0.7377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8410    0.3376    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    0.7045   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -1.3293   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.8092    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -1.5087   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    1.9012    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    2.9134   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -1.5726   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -1.8658    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    0.3118    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    1.1739    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485    0.7255    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670   -0.4033    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.8967   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272    1.6592   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    0.3135   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712   -1.7927   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -2.0855    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -0.7870   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -0.1521    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -1.5766    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    3.4063   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    2.4260   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434    3.6681   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB08842

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RDHQFKQIGNGIED-MRVPVSSYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1

> <INCHI_KEY>
RDHQFKQIGNGIED-MRVPVSSYSA-N

> <FORMULA>
C9H17NO4

> <MOLECULAR_WEIGHT>
203.238

> <EXACT_MASS>
203.115758031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.890945800586586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(acetyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-4.4463806378050785

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.089406374301865

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0182421930796055

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
72.6368

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl-L-carnitine

> <JCHEM_VEBER_RULE>
0

$$$$