Mrv1652310141616522D          

 29 28  0  0  0  0            999 V2000
   -3.0952   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -0.8658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3945   -0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.5359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495    1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    1.5002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -1.5222    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.8369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1049   -0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -1.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499    1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.5289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -1.5167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -1.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  3 13  2  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  1  0  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  6  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 17 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001583

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C11H14ClN.2ClH.H2O/c2*1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;;;/h2*2-3,6,8,13H,4-5,7H2,1H3;2*1H;1H2/t2*8-;;;/m00.../s1

> <INCHI_KEY>
WRZCAWKMTLRWPR-VSODYHHCSA-N

> <FORMULA>
C22H32Cl4N2O

> <MOLECULAR_WEIGHT>
482.31

> <EXACT_MASS>
480.1268745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
21.518064432862463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.829161859666667

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <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>
bis(lorcaserin) hydrate dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001583

> <NAME>
Lorcaserin hydrochloride hemihydrate

> <DRUG_DRUGBANK_ID>
DB04871

> <DRUG_NAME>
Lorcaserin

> <CAS_NUMBER>
856681-05-5

> <UNII>
REV26SR2B4

$$$$