X99
  Mrv0541 02241214172D          

 30 33  0  0  0  0            999 V2000
    0.1998    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    0.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    2.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.6494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2047   -1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    0.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -2.6260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -2.5414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3922   -0.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -0.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  6  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 20 23  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08739

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC(F)(F)CN1C(=O)CCN1C(=O)C2=C(C=CC=C2)C1=O)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1

> <INCHI_KEY>
ZSXNPAWXICXNGZ-HNNXBMFYSA-N

> <FORMULA>
C20H21F2N3O4

> <MOLECULAR_WEIGHT>
405.3952

> <EXACT_MASS>
405.150012585

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.72612736506952e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.67120450573236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.8080721386666675

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.503706331485137

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2107882351766994

> <JCHEM_POLAR_SURFACE_AREA>
78.0

> <JCHEM_REFRACTIVITY>
98.7484

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08739

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione

$$$$