F1H
  Mrv0541 02241213372D          

 20 21  0  0  0  0            999 V2000
    2.9505    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087   -0.1476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -0.5601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    0.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07734

> <DATABASE_NAME>
drugbank

> <SMILES>
SCCCC(=O)NC1CCN(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)

> <INCHI_KEY>
XNIXPLIQGKQSIE-UHFFFAOYSA-N

> <FORMULA>
C16H24N2OS

> <MOLECULAR_WEIGHT>
292.44

> <EXACT_MASS>
292.16093409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9709159039091618

> <JCHEM_AVERAGE_POLARIZABILITY>
34.366457326841875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.7531036776799

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.10423376277035

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.206010038864514

> <JCHEM_PKA_STRONGEST_BASIC>
8.5334079041525

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
86.6115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07734

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide

$$$$