FBR
  Mrv0541 02241213382D          

 20 22  0  0  0  0            999 V2000
    3.1412   -0.9430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9482   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   -2.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -3.1253    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -1.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07757

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC[C@]12CC3=CC(O)=CC=C3C1=C(Br)C(=O)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1

> <INCHI_KEY>
FTEBGBCQCYMDPH-KRWDZBQOSA-N

> <FORMULA>
C17H19BrO2

> <MOLECULAR_WEIGHT>
335.236

> <EXACT_MASS>
334.056842499

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011510344232859994

> <JCHEM_AVERAGE_POLARIZABILITY>
32.77290081417773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9aS)-4-bromo-9a-butyl-7-hydroxy-2,3,9,9a-tetrahydro-1H-fluoren-3-one

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.777910309

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.933883816910495

> <JCHEM_PKA_STRONGEST_BASIC>
-6.13228762420707

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.77260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07757

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one

$$$$