Mrv1652301121721442D          

 20 21  0  0  1  0            999 V2000
   -1.8426   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -0.2605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0153   -0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -1.9105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3008   -2.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    2.2145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    3.0395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
  7 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002174

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15Cl2N.ClH/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13;/h1-5,7,9,11,16H,6,8,19H2;1H/t11-,16+;/m0./s1

> <INCHI_KEY>
YKXHIERZIRLOLD-DFIJPDEKSA-N

> <FORMULA>
C16H16Cl3N

> <MOLECULAR_WEIGHT>
328.66

> <EXACT_MASS>
327.0348326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.28895224979702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.7167195799999995

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.516408326112767

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
80.96640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002174

> <NAME>
Dasotraline Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12305

> <DRUG_NAME>
Dasotraline

> <CAS_NUMBER>
675126-08-6

> <UNII>
1VIY7J4C0I

$$$$