Mrv1652306031607232D          

 20 21  0  0  0  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    0.2605    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   -0.9770    0.0000 C   0  0  0  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
   -0.4136   -1.8020    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
    1.0153   -0.9770    0.0000 C   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
    0.3008    0.2605    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
   -0.4136    1.4980    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
    0.3008    1.9105    0.0000 C   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
    1.7298   -2.2145    0.0000 Cl  0  0  0  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
    3.7333    0.0000    0.0000 Cl  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
 12 11  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
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043872

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NC1CCC(C2=CC(Cl)=C(Cl)C=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

> <INCHI_KEY>
YKXHIERZIRLOLD-UHFFFAOYSA-N

> <FORMULA>
C16H16Cl3N

> <MOLECULAR_WEIGHT>
328.66

> <EXACT_MASS>
327.0348326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.263768762202375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Desmethyl Sertraline

> <CAS>
1310676-34-6

$$$$