J77
  Mrv0541 02241213482D          

 27 29  0  0  0  0            999 V2000
    1.2673    5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    3.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    3.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    4.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818    0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761   -1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -2.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -4.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195   -5.2531    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
  2  7  2  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08012

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=CC=C(OCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3

> <INCHI_KEY>
InChIKey=KCHIOGFOPPOUJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26214518374097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
369.205241745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.449386809000001

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
369.4574

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.408879594257959

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
107.35210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08012

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(METHYLPYRIDAZINE PIPERIDINE ETHYLOXYPHENYL)ETHYLACETATE

$$$$