Mrv1909 02092002342D          

 33 36  0  0  0  0            999 V2000
    0.6893    1.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4037    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -0.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    3.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    3.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582    3.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    3.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    3.2363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -1.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4041   -1.9221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4067   -2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -3.1615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -1.5073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -0.6858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    0.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 18  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
  9  2  1  0  0  0  0
  2  5  2  0  0  0  0
  1  3  1  6  0  0  0
  5  6  1  0  0  0  0
  1  2  1  1  0  0  0
  6  7  2  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  1  0  0  0
 19 24  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  1  0  0  0
  8  9  2  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
 14 15  2  0  0  0  0
 27 30  1  0  0  0  0
 15 10  1  0  0  0  0
 28 31  2  0  0  0  0
 29  1  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
  1 32  1  0  0  0  0
 32 18  2  0  0  0  0
 18 33  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08037

> <DATABASE_NAME>
drugbank

> <SMILES>
CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1

> <INCHI_KEY>
MYBGWENAVMIGMM-GIFXNVAJSA-N

> <FORMULA>
C25H28F3N3O2

> <MOLECULAR_WEIGHT>
459.5039

> <EXACT_MASS>
459.21336177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1126500170471567

> <JCHEM_AVERAGE_POLARIZABILITY>
46.28556115568769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.933373690333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.60782727048904

> <JCHEM_PKA_STRONGEST_BASIC>
6.980389980548063

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
121.20959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08037

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MK-0731

$$$$