Mrv0541 08221314232D          

 15 15  0  0  1  0            999 V2000
    0.3718    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    0.6364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0897   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331    0.5345    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    1.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  1  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
  8 15  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000111

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]1(C)CNCCC2=C1C=C(Cl)C=C2

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

> <INCHI_KEY>
ITIHHRMYZPNGRC-QRPNPIFTSA-N

> <FORMULA>
C11H15Cl2N

> <MOLECULAR_WEIGHT>
232.15

> <EXACT_MASS>
231.058154899

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999245243631917

> <JCHEM_AVERAGE_POLARIZABILITY>
21.512150677949364

> <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 hydrochloride

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.829161859666667

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.121865303742185

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
56.647000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000111

> <NAME>
Lorcaserin hydrochloride

> <DRUG_DRUGBANK_ID>
DB04871

> <DRUG_NAME>
Lorcaserin

> <CAS_NUMBER>
846589-98-8

> <UNII>
0QJF08GDPE

$$$$