Mrv1572012161521322D          

 13 14  0  0  0  0            999 V2000
    1.0907    1.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.6335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5031   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    0.0861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  7  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  2  1  0  0  0  0
 11  3  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  6  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04871

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CNCCC2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1

> <INCHI_KEY>
XTTZERNUQAFMOF-QMMMGPOBSA-N

> <FORMULA>
C11H14ClN

> <MOLECULAR_WEIGHT>
195.69

> <EXACT_MASS>
195.0814772

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.50943402813011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.829161859666667

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.121865303742185

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
56.647

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lorcaserin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04871

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Lorcaserin

> <SYNONYMS>
Lorcaserin; Lorqess

> <PRODUCTS>
Belviq; Belviq XR

> <INTERNATIONAL_BRANDS>
Lorqess

> <SALTS>
Lorcaserin hydrochloride; Lorcaserin hydrochloride hemihydrate

$$$$