L11
  Mrv0541 02241213502D          

 33 36  0  0  0  0            999 V2000
    1.8919    3.6672    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    3.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    4.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    4.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    5.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    4.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    0.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    0.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -2.1078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6064   -2.5203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -2.1078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1775   -2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -2.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -1.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427   -1.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  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
  8 13  1  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
 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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 25  1  0  0  0  0
 21 32  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 24 33  1  6  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08068

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(F)C[C@]([H])(CC(=C1)C(=O)NC1=CC=C(Cl)C(COC2=CN=CC=C2)=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1

> <INCHI_KEY>
YQJVDUKATDECHF-ICSRJNTNSA-N

> <FORMULA>
C23H25ClFN3O3

> <MOLECULAR_WEIGHT>
445.914

> <EXACT_MASS>
445.156847593

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7338930133737587

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90433234562887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S)-N-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}-3-fluoro-5-(morpholin-4-yl)cyclohex-1-ene-1-carboxamide

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.8190344593333325

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.166677247353226

> <JCHEM_PKA_STRONGEST_BASIC>
7.428289015585386

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
118.97339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08068

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-CHLORO-3-(PYRIDIN-3-YLOXYMETHYL)-PHENYL]-3-FLUORO-

$$$$