101724552
  -OEChem-10271711053D

 29 31  0     1  0  0  0  0  0999 V2000
    2.9532    2.4202    0.3339 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    0.5463   -1.1820 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    0.3944    0.7766 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2816   -0.6680    1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    0.3477    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -0.5161    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.5678   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.4389   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607   -0.1445    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222    1.5782   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313   -1.3699    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -0.9081   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    0.7259    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.5088    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    0.2319   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -2.0031   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -1.1328   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -0.6615    2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -1.6449    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -0.3352    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.3190    1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    2.1823   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224    2.4200   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -2.2736    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -2.2047    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -1.3550   -0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    0.8968   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -3.0659   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281   -1.5177   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00095

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=CC=C1CN1CC2=C(SC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-8H,9-10H2

> <INCHI_KEY>
BNJVHGHQYHAEDJ-UHFFFAOYSA-N

> <FORMULA>
C14H12ClNS

> <MOLECULAR_WEIGHT>
261.77

> <EXACT_MASS>
261.037897786

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
27.613445823782712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.290609301

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.92995769891715

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
74.31070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$