F1L
  Mrv0541 02241213372D          

 25 26  0  0  0  0            999 V2000
    3.8704    1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -0.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849   -1.7095    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -1.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -0.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -0.4720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07738

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C(CN2CCC(CC2)NC(=O)CCCS)=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)

> <INCHI_KEY>
HESMISSJMKCCAV-UHFFFAOYSA-N

> <FORMULA>
C18H27BrN2O3S

> <MOLECULAR_WEIGHT>
431.388

> <EXACT_MASS>
430.092576077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.30230212104452375

> <JCHEM_AVERAGE_POLARIZABILITY>
43.19630199398794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(5-bromo-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.3578723673333335

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.14705163246858

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.196586695172439

> <JCHEM_PKA_STRONGEST_BASIC>
6.638081993953387

> <JCHEM_POLAR_SURFACE_AREA>
50.800000000000004

> <JCHEM_REFRACTIVITY>
107.16069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide

$$$$