N2T
  Mrv0541 02241213572D          

 30 33  0  0  0  0            999 V2000
    1.7096   -2.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -2.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    0.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.5830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3303    0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    2.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    2.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -0.5141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -3.5288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    1.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562    0.5658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    0.8481    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 22  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 21  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 30  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08239

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C=C(CN1C(=O)N(C)C1CCNCC1)C1=CC(F)=CC=C1F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1

> <INCHI_KEY>
NKLVBHMAIMEVEH-QFIPXVFZSA-N

> <FORMULA>
C23H25F2N3O

> <MOLECULAR_WEIGHT>
397.4609

> <EXACT_MASS>
397.196568847

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990653418667776

> <JCHEM_AVERAGE_POLARIZABILITY>
41.74695116528987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.115861958333334

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.028934700888502

> <JCHEM_POLAR_SURFACE_AREA>
35.58

> <JCHEM_REFRACTIVITY>
110.32799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08239

> <DRUG_GROUPS>
experimental

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

$$$$