Mrv1909 02082019002D          

 31 34  0  0  0  0            999 V2000
   -1.6659    2.3984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2939    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -2.5558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    0.9059    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 14 16  1  0  0  0  0
 24 25  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
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
 23 24  1  0  0  0  0
 13 23  1  6  0  0  0
 13 12  1  0  0  0  0
  6 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03383

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCN(CC1)C(=O)[C@H](CC1=CC=C(F)C=C1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1

> <INCHI_KEY>
YDCGVASFVACWKF-NRFANRHFSA-N

> <FORMULA>
C23H23ClFN3O3

> <MOLECULAR_WEIGHT>
443.898

> <EXACT_MASS>
443.141197529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1808669059801094e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
44.751163517005274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.474614934

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.600566179301296

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.047095978798403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7753746305997324

> <JCHEM_POLAR_SURFACE_AREA>
85.43

> <JCHEM_REFRACTIVITY>
116.55569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03383

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00907

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CP-320626

$$$$