J78
  Mrv0541 02241213482D          

 28 30  0  0  0  0            999 V2000
   -5.6305    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    0.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9160    1.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -2.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -1.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155   -1.3126    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  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08013

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=CC=C(OCCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3

> <INCHI_KEY>
UEIUDEUUVLYRFV-UHFFFAOYSA-N

> <FORMULA>
C22H29N3O3

> <MOLECULAR_WEIGHT>
383.484

> <EXACT_MASS>
383.220891809

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.024996878481766904

> <JCHEM_AVERAGE_POLARIZABILITY>
44.573415673664144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.893955474000001

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.408879773198742

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
111.9531

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE

$$$$