Mrv1652310211600142D          

 21 24  0  0  1  0            999 V2000
   -0.6131   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -1.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    3.1625    0.0000 C   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>
DB12402

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O2S/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)/t12-/m0/s1

> <INCHI_KEY>
AFUWQWYPPZFWCO-LBPRGKRZSA-N

> <FORMULA>
C15H17N3O2S

> <MOLECULAR_WEIGHT>
303.38

> <EXACT_MASS>
303.104147973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.706544372837556

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12402

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pumosetrag

> <SYNONYMS>
Pumosetrag

> <SALTS>
Pumosetrag Hydrochloride

$$$$