2761171
  -OEChem-10051719193D

 21 21  0     0  0  0  0  0  0999 V2000
    2.5685   -2.0692   -0.3566 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344    1.3058   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    0.3920    0.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654   -0.7939    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    0.0008    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054   -0.6187    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    0.1505    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -1.4354   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    1.4966   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    2.0216   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.4500    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -1.5682    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.1377    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -1.6680    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -0.6770   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -1.9958   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -2.1278   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848    2.1405   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    3.0645   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    1.3631    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    0.0379    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00609

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=NC=CC(=C1)C(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

> <INCHI_KEY>
AEOCXXJPGCBFJA-UHFFFAOYSA-N

> <FORMULA>
C8H10N2S

> <MOLECULAR_WEIGHT>
166.243

> <EXACT_MASS>
166.05646902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009965420885140384

> <JCHEM_AVERAGE_POLARIZABILITY>
17.986665893204293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethylpyridine-4-carbothioamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.3279892836666667

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.893969906382242

> <JCHEM_PKA_STRONGEST_BASIC>
5.003405413328415

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
50.1888

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$