17754199
  -OEChem-10051719453D

  9  8  0     0  0  0  0  0  0999 V2000
   -1.6762   -0.5685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    1.7433   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -0.7040    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -1.5396    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967    0.1685   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01968

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]\C(N)=C(/[H])S

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1-

> <INCHI_KEY>
JLZMZFJVTNYDOT-UPHRSURJSA-N

> <FORMULA>
C2H5NS

> <MOLECULAR_WEIGHT>
75.133

> <EXACT_MASS>
75.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.046003570963270575

> <JCHEM_AVERAGE_POLARIZABILITY>
7.641545752690932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-2-aminoethene-1-thiol

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.27438754633333323

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.68769198297871

> <JCHEM_PKA_STRONGEST_BASIC>
5.703721231059542

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
21.8091

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$