Mrv1718009101816222D          

 16 17  0  0  0  0            999 V2000
   -2.0021    1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    1.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -1.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -0.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -0.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -1.2276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002561

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C1CC2=C(C1)C(NC1=NCCN1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3.ClH/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12;/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15);1H

> <INCHI_KEY>
GZVYIVIJAOMGJT-UHFFFAOYSA-N

> <FORMULA>
C12H16ClN3

> <MOLECULAR_WEIGHT>
237.73

> <EXACT_MASS>
237.1032752

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.084252945689293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,3-dihydro-1H-inden-4-yl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.2846848919999996

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.932103731072658

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
62.3604

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,3-dihydro-1H-inden-4-yl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002561

> <NAME>
Indanazoline hydrochloride

> <DRUG_DRUGBANK_ID>
DB13827

> <DRUG_NAME>
Indanazoline

> <CAS_NUMBER>
40507-80-0

> <UNII>
Z364A90IV8

$$$$