N4T
  Mrv0541 02241213572D          

 28 31  0  0  0  0            999 V2000
    1.0624   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    0.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    0.8146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2888    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    3.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.4791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4459   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -0.6854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -3.3552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    1.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    0.8916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    1.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    0.1871    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 27  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  1  0  0  0
 19 28  1  1  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08244

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(C1CC1)C(=O)N1CC(=C[C@@]1([H])C1=CC=CC=C1)C1=CC(F)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1

> <INCHI_KEY>
VCOUEHUEFUDZIS-PMACEKPBSA-N

> <FORMULA>
C21H20F2N2O

> <MOLECULAR_WEIGHT>
354.3931

> <EXACT_MASS>
354.154369682

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9686184704477522

> <JCHEM_AVERAGE_POLARIZABILITY>
36.47733370142534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.4267008893333335

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.489478638507917

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
96.7485

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08244

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE

$$$$