SRE
  Mrv0541 02241214102D          

 22 24  0  0  0  0            999 V2000
    0.4613   -3.6224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -2.7974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -2.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -1.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -0.3224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1758    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4613    2.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    1.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  2  0  0  0  0
  3  8  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  6  0  0  0
  8  7  2  0  0  0  0
  9 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  1  0  0  0
 10 15  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 22  1  1  0  0  0
 17 18  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08567

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1

> <INCHI_KEY>
InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44646010791219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
305.073804963

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17Cl2N

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.1492999736666665

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MASS>
306.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.853307918944921

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
85.74100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sertraline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08567

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

$$$$