71314787
  -OEChem-10271711053D

 30 32  0     0  0  0  0  0  0999 V2000
    1.4380   -2.4700   -0.1020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.8080   -1.0386 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080    0.2492    0.8491 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4256    1.4329   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    1.9251   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.7647   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    0.0831    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.4529    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -0.6164    0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0605    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099   -1.3704    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550   -0.8159   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   -1.0534   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    1.1911    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138   -1.0369   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    1.2077   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    0.0938   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    1.0972   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    2.2436    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    2.5749   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    2.5255    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -0.8261    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.9212    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -1.5067    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -2.3836    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917   -1.2837   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549    2.0682    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.8967   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822    2.0879   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    0.1068   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  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  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 25  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 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DBMET00093

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=CC=C1CN1CCC2=[S+]C=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1

> <INCHI_KEY>
RLTCLQFOWWSHJX-UHFFFAOYSA-N

> <FORMULA>
C14H13ClNS

> <MOLECULAR_WEIGHT>
262.778

> <EXACT_MASS>
262.045722818

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
27.648534472856888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-chlorophenyl)methyl]-5H,6H,7H-1lambda4-thieno[3,2-c]pyridin-1-ylium

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
1.6956293107907212

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-1.384823541421773

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
74.9263

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-chlorophenyl)methyl]-6H,7H-1lambda4-thieno[3,2-c]pyridin-1-ylium

> <JCHEM_VEBER_RULE>
1

$$$$