F1I
  Mrv0541 02241213372D          

 24 25  0  0  0  0            999 V2000
    3.3027   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9841    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2709    0.2224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -0.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07735

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(OC)=C1CN1CCC(CC1)NC(=O)CCCS

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)

> <INCHI_KEY>
MUDVORCZGBAHNA-UHFFFAOYSA-N

> <FORMULA>
C18H28N2O3S

> <MOLECULAR_WEIGHT>
352.492

> <EXACT_MASS>
352.182063462

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7452975652717269

> <JCHEM_AVERAGE_POLARIZABILITY>
39.91884257226768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.589119742

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.642549557039134

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.197282190627524

> <JCHEM_PKA_STRONGEST_BASIC>
7.46775214957518

> <JCHEM_POLAR_SURFACE_AREA>
50.8

> <JCHEM_REFRACTIVITY>
99.5379

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide

$$$$