1993
  -OEChem-10051720503D

 29 28  0     1  0  0  0  0  0999 V2000
   -0.8659    0.2640   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -0.0542    1.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.2311    0.0399 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1917   -0.9595   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -0.9722    0.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9617    0.1850    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.1772   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    1.5218   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -2.1282   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    0.4291    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    1.3059   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.8766   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272   -1.8707   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -1.0793    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.8082    1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640    0.9433    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.4204    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    0.2266   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    1.0275   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -0.7628   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    1.4116   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    1.8466    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    2.3042   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -2.0122   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -2.1978   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696   -3.0825   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    0.8346   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    2.2862   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.4397   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB06709

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1

> <INCHI_KEY>
NZWOPGCLSHLLPA-UHFFFAOYSA-N

> <FORMULA>
C8H18NO2

> <MOLECULAR_WEIGHT>
160.234

> <EXACT_MASS>
160.133753825

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.42540687996523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(acetyloxy)propyl]trimethylazanium

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-3.8045687278050786

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.01646588835884

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.764300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$