Mrv1718006141818522D          

 21 23  0  0  0  0            999 V2000
   -1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  2  0  0  0  0
 11 12  1  0  0  0  0
 13  4  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  1  6  0  0  0
 16 21  1  6  0  0  0
M  END
> <DATABASE_ID>
DB14071

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H15Cl2N/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/t11-,16-/m0/s1

> <INCHI_KEY>
SRPXSILJHWNFMK-ZBEGNZNMSA-N

> <FORMULA>
C16H15Cl2N

> <MOLECULAR_WEIGHT>
292.2

> <EXACT_MASS>
291.0581549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.371973639584827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
desmethylsertraline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14071

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Desmethylsertraline

> <SYNONYMS>
Demethylsertraline; N-Demethylsertraline; N-Desmethylsertraline; Norsertraline

$$$$