Mrv1718001051815302D          

 24 26  0  0  0  0            999 V2000
   -0.3830    4.4696    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -1.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -1.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -3.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -3.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -0.9212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0068    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -2.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -2.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -4.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -2.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -4.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    4.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8  4  1  6  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002602

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl[H].[H]N([C@@H]1CN2CCC1CC2)C(=O)C1=NN([H])C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O.ClH/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19;/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18);1H/t13-;/m1./s1

> <INCHI_KEY>
CMRLNEYJEPELSM-BTQNPOSSSA-N

> <FORMULA>
C15H19ClN4O

> <MOLECULAR_WEIGHT>
306.79

> <EXACT_MASS>
306.1247389

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.06946256105606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide hydrochloride

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.1321233763333334

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.630303923360366

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.974606966284833

> <JCHEM_PKA_STRONGEST_BASIC>
7.848713546887847

> <JCHEM_POLAR_SURFACE_AREA>
61.02

> <JCHEM_REFRACTIVITY>
77.64650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1H-indazole-3-carboxamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002602

> <NAME>
Facinicline hydrochloride

> <DRUG_DRUGBANK_ID>
DB05586

> <DRUG_NAME>
Facinicline

> <CAS_NUMBER>
677305-02-1

> <UNII>
O6J463N18M

$$$$