342
  Mrv0541 02241213082D          

 29 33  0  0  0  0            999 V2000
   -1.4638   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -2.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -3.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -4.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -3.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -2.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -1.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -0.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3941   -0.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519   -1.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -2.7732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853   -0.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 29  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07011

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCCN(CC2=CC3=C(OCO3)C=C2)C1)OC1=CC=C(C=C1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1

> <INCHI_KEY>
HHOPJGKEAIIIDF-FQEVSTJZSA-N

> <FORMULA>
C22H23N3O3

> <MOLECULAR_WEIGHT>
377.4363

> <EXACT_MASS>
377.173941617

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0162574861026086

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32502907962801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[4-(1H-imidazol-1-yl)phenoxy]piperidine

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.410654685666667

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.054103962361593

> <JCHEM_POLAR_SURFACE_AREA>
48.75

> <JCHEM_REFRACTIVITY>
116.07940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07011

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE

$$$$