Mrv1652301121721442D          

 22 24  0  0  1  0            999 V2000
   -2.6170   -1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -2.4676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -0.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -1.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -0.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    1.2269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8540    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    2.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    1.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002188

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.O=C(N[C@H]1CN2CCC1CC2)C1=CNC2=C(SC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O2S.ClH/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18;/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20);1H/t12-;/m0./s1

> <INCHI_KEY>
XGVADZZDFADEOO-YDALLXLXSA-N

> <FORMULA>
C15H18ClN3O2S

> <MOLECULAR_WEIGHT>
339.84

> <EXACT_MASS>
339.0808257

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.706544367172274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H,7H-thieno[3,2-b]pyridine-6-carboxamide hydrochloride

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.340948832093955

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.841317246614054

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.638118850467665

> <JCHEM_PKA_STRONGEST_BASIC>
7.451324240753159

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
82.6721

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002188

> <NAME>
Pumosetrag Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12402

> <DRUG_NAME>
Pumosetrag

> <CAS_NUMBER>
194093-42-0

> <UNII>
UVW44TKU66

$$$$