4967
  -OEChem-01132015553D

 24 24  0     0  0  0  0  0  0999 V2000
   -2.4228    2.4456    0.3516 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -1.7151   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275    0.2460   -0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    0.1419   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    0.6948    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -0.4061   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    0.4295   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    1.2203    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -0.1132   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -1.4559    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -2.2072    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    0.7194   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9330   -0.6548   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    0.9223   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    1.5032    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -0.0895    1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    1.4658   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    0.4263   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    2.0315   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730    1.6080    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -1.9188    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811   -3.2588    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203    2.7569    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    1.0040   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12667

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=CC(=CC=N1)C(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)

> <INCHI_KEY>
VRDIULHPQTYCLN-UHFFFAOYSA-N

> <FORMULA>
C9H12N2S

> <MOLECULAR_WEIGHT>
180.27

> <EXACT_MASS>
180.072119568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00918944376810581

> <JCHEM_AVERAGE_POLARIZABILITY>
20.093691362756367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-propylpyridine-4-carbothioamide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.7725579486666665

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.889585365299848

> <JCHEM_PKA_STRONGEST_BASIC>
4.967911909103803

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
54.78979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
1

$$$$