37851
  -OEChem-10051719423D

 21 20  0     0  0  0  0  0  0999 V2000
    3.1951   -0.2559   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -0.0351    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4487   -0.6545    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    0.8761   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -1.1382   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    0.7760    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    0.4316    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -1.2847    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260   -1.2948   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    0.3314   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373    1.1480   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    1.7901   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -1.7868    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -0.6796   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314   -1.7035   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.1469    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240    1.6739    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    1.0770    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598    1.0586   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    1.0769    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -0.9165   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB01803

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](C)(C)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1

> <INCHI_KEY>
VFUGTBZQGUVGEX-UHFFFAOYSA-O

> <FORMULA>
C5H14NS

> <MOLECULAR_WEIGHT>
120.236

> <EXACT_MASS>
120.084695143

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980302208246449

> <JCHEM_AVERAGE_POLARIZABILITY>
14.660985568466822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-sulfanylethyl)azanium

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-3.5668072268050786

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.704726150382482

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.3766

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$