134227
  -OEChem-10271711053D

 32 34  0     1  0  0  0  0  0999 V2000
    2.8518   -1.4902    2.0654 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.2338    0.2380 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    2.3191    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -1.1889   -0.1845 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8757   -0.8336   -0.5499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2913   -2.0631    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -2.3509   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    0.3068   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027    0.0117   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -1.4947   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    1.4630    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    1.3859    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.3631   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -0.2916    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.6135   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    0.7733    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    1.6783   -1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    1.7582    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -1.0494   -1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -2.9371   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -1.9189    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -3.2137    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -2.6311   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -0.1131   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    0.8974   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.7125   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -2.4200   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    2.3572    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    0.5606   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    0.8504    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    2.4431   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    2.5869    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00092

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=CC=C1CN1CCC2SC(=O)C=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13/h1-4,7,13H,5-6,8-9H2

> <INCHI_KEY>
DJZQIXWGIZIETJ-UHFFFAOYSA-N

> <FORMULA>
C14H14ClNOS

> <MOLECULAR_WEIGHT>
279.785

> <EXACT_MASS>
279.048462472

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.677326939339174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.8780259020273755

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.485422034140475

> <JCHEM_PKA_STRONGEST_BASIC>
6.56021197295899

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
77.40900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$