565
  Mrv0541 02241213142D          

 26 27  0  0  0  0            999 V2000
   -1.5897    0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897   -0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -1.4641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752    1.8359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.5984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9827    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    1.0109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -0.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -0.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    2.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    1.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    0.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9703   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    0.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -0.6391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    0.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.3126    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 14  1  6  0  0  0
 10 11  1  0  0  0  0
 10 25  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 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07154

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1

> <INCHI_KEY>
SWKGZJAAGSVROJ-MWLCHTKSSA-N

> <FORMULA>
C16H20F3N3O2

> <MOLECULAR_WEIGHT>
343.3441

> <EXACT_MASS>
343.150761514

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9838555745007433

> <JCHEM_AVERAGE_POLARIZABILITY>
31.936379496533426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.5828696966666671

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.621253173730922

> <JCHEM_PKA_STRONGEST_BASIC>
8.784915290743596

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
82.19919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07154

> <DRUG_GROUPS>
experimental

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

$$$$