N5T
  Mrv0541 02241213582D          

 25 27  0  0  0  0            999 V2000
    1.4929   -2.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    0.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    0.5319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1136    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -0.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.5652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -3.5799    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 25  1  1  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08246

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C=C(CN1C(=O)N(C)C)C1=CC(F)=CC=C1F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
WFFMEXQHWXEKBV-SFHVURJKSA-N

> <FORMULA>
C19H18F2N2O

> <MOLECULAR_WEIGHT>
328.3558

> <EXACT_MASS>
328.138719618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.685239486322005e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50185899018309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4721037686666665

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7733383728752192

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
90.1716

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08246

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE

$$$$