12570090
  -OEChem-10271711053D

 31 33  0     1  0  0  0  0  0999 V2000
   -5.2036   -2.2923    0.6488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    1.7915    1.6755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    0.5091    0.5463 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    1.1544   -0.3339 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7545    2.2863   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784   -0.1451   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    2.2668    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -0.2433   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    0.8760    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.2991   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -1.4340   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    0.2089   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -1.1691    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    0.3566    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -0.9550   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -0.6755    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918   -1.9870   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -1.8474    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9368    2.2559   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607    3.2414   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -0.9779   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -0.2752   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    2.9513   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    2.6172    1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    2.2824   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.2893   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -2.4322   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -1.0769   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -0.5824    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -2.8979   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -2.6507    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00091

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC2=C(CCN(CC3=CC=CC=C3Cl)C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13Cl2NS/c15-12-4-2-1-3-10(12)8-17-6-5-13-11(9-17)7-14(16)18-13/h1-4,7H,5-6,8-9H2

> <INCHI_KEY>
INYHLAYOOFHUNE-UHFFFAOYSA-N

> <FORMULA>
C14H13Cl2NS

> <MOLECULAR_WEIGHT>
298.231

> <EXACT_MASS>
297.014575525

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
30.39571763118206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.965970903999999

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.012990768196955

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
78.29270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridine

> <JCHEM_VEBER_RULE>
1

$$$$