Mrv0541 08261312272D          

 23 24  0  0  1  0            999 V2000
   -0.4871    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    0.0188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4871    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -2.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    1.6688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2273   -3.2813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -2.4562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    2.4938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -0.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    2.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  1  0  0  0
 13  4  2  0  0  0  0
 13 12  1  0  0  0  0
 14  5  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  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
 20  1  1  0  0  0  0
 17 20  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000808

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H17Cl2N.ClH/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;1H/t12-,17-;/m0./s1

> <INCHI_KEY>
BLFQGGGGFNSJKA-XHXSRVRCSA-N

> <FORMULA>
C17H18Cl3N

> <MOLECULAR_WEIGHT>
342.691

> <EXACT_MASS>
341.050482702

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9972736198434289

> <JCHEM_AVERAGE_POLARIZABILITY>
32.330253320625

> <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 hydrochloride

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.1492999736666665

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.563227918944923

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
85.74099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000808

> <NAME>
Sertraline hydrochloride

> <DRUG_DRUGBANK_ID>
DB01104

> <DRUG_NAME>
Sertraline

> <CAS_NUMBER>
79559-97-0

> <UNII>
UTI8907Y6X

$$$$