Mrv0541 07221312512D          

 17 18  0  0  0  0            999 V2000
   -2.3277    2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    1.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    2.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    1.2080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    1.6205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00900

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CN(CCC2=C1C=C(Cl)C=C2)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClNO3S/c1-8-7-13(17(14,15)16)5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,14,15,16)

> <INCHI_KEY>
YZUNJIOOIHWHGQ-UHFFFAOYSA-N

> <FORMULA>
C11H14ClNO3S

> <MOLECULAR_WEIGHT>
275.752

> <EXACT_MASS>
275.038291716

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999951569126

> <JCHEM_AVERAGE_POLARIZABILITY>
26.990829277165297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-3-sulfonic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
2.0529644923333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3148776937124884

> <JCHEM_PKA_STRONGEST_BASIC>
-9.934927503229842

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
67.0532

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00900

> <NAME>
Lorcaserin sulfamate

> <UNII>
AL94VXC16J

$$$$