20689
  -OEChem-10051720313D

 32 31  0     0  0  0  0  0  0999 V2000
    0.6088   -1.1812   -0.0034 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    1.2362    0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    0.0516    0.0006 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1511   -0.8911    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.9699   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314   -0.7599   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    0.8873    1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532   -0.1003   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    0.0319    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    0.4816   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -0.1440    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -1.5202    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -1.5302   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.3626   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157    1.4913   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    1.7150   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723   -1.4189    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4812   -0.0709   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6199   -1.3457   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.2174    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    1.6082    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    1.4342    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    0.5189   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    0.5388    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -1.2012    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -1.2241   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    1.1020   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612    1.1515    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274    0.6352   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -0.7406    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -0.7939   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB04250

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1

> <INCHI_KEY>
AWBGQVBMGBZGLS-UHFFFAOYSA-N

> <FORMULA>
C9H20NOS

> <MOLECULAR_WEIGHT>
190.326

> <EXACT_MASS>
190.126559957

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.739698676493564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-2.581095157805079

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-6.070412882084052

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
67.07230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$