Mrv1652310211603212D          

 27 30  0  0  0  0            999 V2000
   -2.9144    7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    8.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    8.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    8.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    7.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    7.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    6.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    6.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    7.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    7.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    6.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532    5.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    6.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    5.4725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    4.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    3.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    4.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656    9.4357    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12929

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(OC2=CC=C(C=N2)C(=O)N2CCCN(CC2)C2CCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2

> <INCHI_KEY>
IQOWHZHNGJXGHG-UHFFFAOYSA-N

> <FORMULA>
C21H24FN3O2

> <MOLECULAR_WEIGHT>
369.44

> <EXACT_MASS>
369.185255188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.97036625869171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclobutyl-4-[6-(4-fluorophenoxy)pyridine-3-carbonyl]-1,4-diazepane

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.108224983666667

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.271264201996658

> <JCHEM_POLAR_SURFACE_AREA>
45.67

> <JCHEM_REFRACTIVITY>
102.27129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclobutyl-4-[6-(4-fluorophenoxy)pyridine-3-carbonyl]-1,4-diazepane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12929

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JNJ-39220675

$$$$