11287722
  -OEChem-10051722413D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.9078    2.4982   -0.0778 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    0.7596    0.4383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -0.2092   -0.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -1.1858    0.7007 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8808   -0.5563   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.5884    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    0.0942    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -2.7162    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    0.6606    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -0.6661   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -1.1654   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7704    0.1994    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    0.5638   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -0.0997   -2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    1.0349   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    1.3766    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -1.0255    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -3.1363    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -3.1792    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -3.0311   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -1.1774   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    1.4270    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -2.1932   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.7985    2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    0.7278    2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    0.7481    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    0.9993   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.1748   -3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.3880   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294    0.7016    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    1.7604    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    2.2405    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  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 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12143

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](C1=CNC(=S)N1)C1=C(C)C(C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12/h4-7,10H,1-3H3,(H2,14,15,16)/t10-/m0/s1

> <INCHI_KEY>
WQXVKEDUCPMRRI-JTQLQIEISA-N

> <FORMULA>
C13H16N2S

> <MOLECULAR_WEIGHT>
232.35

> <EXACT_MASS>
232.103419697

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.526349374713753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-2,3-dihydro-1H-imidazole-2-thione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.772209086666666

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.461533522241307

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.976624942153876

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
73.32759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1,3-dihydroimidazole-2-thione

> <JCHEM_VEBER_RULE>
1

$$$$