Mrv1909 07252215572D          

 20 20  0  0  1  0            999 V2000
    0.6592   -0.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4843   -0.4677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0718   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278    1.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    3.6610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    3.4154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2  5  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 12 17  1  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003219

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.NC1CCC(CN[C@@H]2C[C@H]2C2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2.2ClH/c17-14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13;;/h1-5,12,14-16,18H,6-11,17H2;2*1H/t12?,14?,15-,16+;;/m0../s1

> <INCHI_KEY>
PWIVHEUJEJPRIZ-WCUAUJSVSA-N

> <FORMULA>
C16H26Cl2N2

> <MOLECULAR_WEIGHT>
317.3

> <EXACT_MASS>
316.1473042

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9987282438488354

> <JCHEM_AVERAGE_POLARIZABILITY>
30.056881391986877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)cyclohexan-1-amine dihydrochloride

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.392145808666666

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.63331937613423

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
75.5432

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003219

> <NAME>
ORY-1001 dihydrochloride

> <DRUG_DRUGBANK_ID>
DB16848

> <DRUG_NAME>
ORY-1001

> <CAS_NUMBER>
1431326-61-2

> <UNII>
G02YXY861Q

$$$$