J80
  Mrv0541 02241213482D          

 29 31  0  0  0  0            999 V2000
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   -5.2205   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -1.4160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061   -1.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -0.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -1.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -0.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110   -0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -0.1785    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
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08014

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=CC=C(OCCCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3

> <INCHI_KEY>
AQILFLLHLFBLLG-UHFFFAOYSA-N

> <FORMULA>
C23H31N3O3

> <MOLECULAR_WEIGHT>
397.5105

> <EXACT_MASS>
397.236541873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.024996878515799334

> <JCHEM_AVERAGE_POLARIZABILITY>
46.58158359639218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.338524139000001

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.40887977380518

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
116.55409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08014

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE

$$$$