4BS
  Mrv0541 02241213122D          

 21 22  0  0  0  0            999 V2000
   -5.0606    0.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -0.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.9647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7986   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07104

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)

> <INCHI_KEY>
QTWBKNVNGVYTNZ-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O2

> <MOLECULAR_WEIGHT>
284.3529

> <EXACT_MASS>
284.152477894

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989800259449232

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47506431067797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[4-(benzyloxy)phenyl]butanamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.3793021336666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.763968111997853

> <JCHEM_PKA_STRONGEST_BASIC>
9.990975013047644

> <JCHEM_POLAR_SURFACE_AREA>
64.35000000000001

> <JCHEM_REFRACTIVITY>
84.81090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07104

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-amino-N-[4-(benzyloxy)phenyl]butanamide

$$$$