872
  Mrv0541 02241213192D          

 30 31  0  0  0  0            999 V2000
   -2.1680    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -0.9971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    2.3029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4043    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.2404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    0.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    2.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    2.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149    1.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3920    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    0.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   -0.1721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.8314    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    0.3280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226   -0.9620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    1.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    0.7796    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
  2  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
 10 29  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  1  0  0  0
 21 30  1  6  0  0  0
 22 25  1  0  0  0  0
 25 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07271

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC(=O)N1CCCNC(=O)[C@@]1([H])CC(F)(F)F)CC1=C(F)C=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14-/m1/s1

> <INCHI_KEY>
InChIKey=RMDAPSXWBVPVOG-QMTHXVAHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.034306116567436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
411.138146097

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19F6N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.1950498978533894

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
411.3421

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.539439377257299

> <JCHEM_PKA_STRONGEST_BASIC>
8.772829873404717

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
87.3525

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07271

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE

$$$$