Mrv0541 08261312302D          

 18 19  0  0  0  0            999 V2000
    1.8901   -0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669    0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    1.5044    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    0.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -0.8130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  2  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000179

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H

> <INCHI_KEY>
MTKNGOHFNXIVOS-UHFFFAOYSA-N

> <FORMULA>
C14H15Cl2NS

> <MOLECULAR_WEIGHT>
300.247

> <EXACT_MASS>
299.030225589

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.46346763971452953

> <JCHEM_AVERAGE_POLARIZABILITY>
27.615201479991132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.195930255999999

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.936423495158596

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
74.32799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000179

> <NAME>
Ticlopidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00208

> <DRUG_NAME>
Ticlopidine

> <CAS_NUMBER>
53885-35-1

> <UNII>
A1L4914FMF

$$$$