Mrv1652306031608332D          

 25 25  0  0  1  0            999 V2000
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    5.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    6.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105    5.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    6.6120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    3.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    4.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    5.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    5.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298    5.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    5.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    5.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    4.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
  9 11  1  6  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
  8 17  1  6  0  0  0
 18  6  1  4  0  0  0
 18 12  2  0  0  0  0
 19  7  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
  8 24  1  6  0  0  0
  9 25  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044779

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N)(CCCCN=C(O)C(F)(F)F)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)/t8-,9-/m0/s1

> <INCHI_KEY>
MUYCUFZXUZRHSL-IUCAKERBSA-N

> <FORMULA>
C13H20F3N3O4

> <MOLECULAR_WEIGHT>
339.315

> <EXACT_MASS>
339.140590625

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.930481689682374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-4.113084357268095

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7702588042471623

> <JCHEM_PKA_STRONGEST_ACIDIC>
-12.309805927410437

> <JCHEM_PKA_STRONGEST_BASIC>
10.563611381549995

> <JCHEM_POLAR_SURFACE_AREA>
116.22

> <JCHEM_REFRACTIVITY>
73.7717

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoro-1-hydroxyethylidene)amino]hexanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(N6-trifluoroacetyl-L-lysyl)-L-proline

> <CAS>
103300-89-6

$$$$