K30
  Mrv0541 02241213492D          

 35 38  0  0  0  0            999 V2000
   -3.6873    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163    0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    1.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    0.4186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1838    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.1334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0643    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038   -0.3239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9027    0.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.4608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    0.1637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -0.1334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    2.0747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -0.9404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805   -0.5242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8 18  2  0  0  0  0
  8  9  1  0  0  0  0
  9 19  2  0  0  0  0
 10 20  2  0  0  0  0
 12 11  1  0  0  0  0
 13 25  1  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 25 16  1  6  0  0  0
 17  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18 10  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 21 11  1  0  0  0  0
 21 28  1  6  0  0  0
 21 34  1  1  0  0  0
 22 13  2  0  0  0  0
 22 15  1  0  0  0  0
 23 21  1  0  0  0  0
 23 33  1  6  0  0  0
 23 35  1  1  0  0  0
 24 30  2  0  0  0  0
 25 17  1  1  0  0  0
 26 12  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28  2  1  0  0  0  0
 28 24  1  0  0  0  0
 29 16  1  0  0  0  0
 31 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08037

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(F)CN(C)CC[C@]1([H])N(C)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=CC(F)=CC=C1F

> <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>
InChIKey=MYBGWENAVMIGMM-GIFXNVAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.17058961767617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
459.21336177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H28F3N3O2

> <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_MASS>
459.5039

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
(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

$$$$