1104
  Mrv0541 02231215152D          

 20 22  0  0  1  0            999 V2000
    1.6498   -2.2685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -3.0934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3641    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.8561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3641    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304    1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  6  3  1  6  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2985

> <DATABASE_NAME>
t3db

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

> <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>
VGKDLMBJGBXTGI-SJCJKPOMSA-N

> <FORMULA>
C17H17Cl2N

> <MOLECULAR_WEIGHT>
306.23

> <EXACT_MASS>
305.073804963

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.442850025091104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_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>
85.741

> <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

> <T3DB_ID>
T3D2985

> <NAME>
Sertraline

> <CAS>
79617-96-2

> <SYNONYMS>
(+)-Sertraline; (1S,4S)-Sertraline; (1S-cis)-1,2,3,4-Tetrahydro-4-(3,4-dichlorophenyl)-N-methyl-1-naphthalenamine; Apo-Sertraline; cis-(+)-Sertraline; CP 51974; Lustral; Sertralina; Sertraline hydrochloride; Sertralinum; Zoloft

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Food Toxin; Antidepressant; Selective Serotonin Reuptake Inhibitor; Serotonin Uptake Inhibitor; Metabolite; Synthetic Compound; Antidepressive Agent

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