KR2
  Mrv0541 02241213492D          

 31 33  0  0  0  0            999 V2000
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   -4.9768   -2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179   -0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6729   -1.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9283   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB08051

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC(=O)N1CCCCCN1C(=O)C1=CC=CC=C1)CC1=C(F)C=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1

> <INCHI_KEY>
XXRHRPGYYNOBHO-QGZVFWFLSA-N

> <FORMULA>
C22H24F3N3O2

> <MOLECULAR_WEIGHT>
419.4401

> <EXACT_MASS>
419.182061642

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9681930649710941

> <JCHEM_AVERAGE_POLARIZABILITY>
40.30782999929964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.346045099666666

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.48344014507309

> <JCHEM_POLAR_SURFACE_AREA>
66.64

> <JCHEM_REFRACTIVITY>
107.6838

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08051

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE

$$$$