U1N
  Mrv0541 02241214142D          

 25 26  0  0  0  0            999 V2000
   -5.4795    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4795    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    1.2145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9071    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    1.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    2.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.0230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084    2.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940    3.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    1.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  1  0  0  0
  9 25  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 21  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08672

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CCC1=CC=C(C=C1)C(N)=O)NCC(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1

> <INCHI_KEY>
OIWWNWQZJJKBTR-CYBMUJFWSA-N

> <FORMULA>
C19H21FN2O2

> <MOLECULAR_WEIGHT>
328.3806

> <EXACT_MASS>
328.158706131

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9445282936003654

> <JCHEM_AVERAGE_POLARIZABILITY>
35.19238005959517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.906964128333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.135302294025017

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.758791481862435

> <JCHEM_PKA_STRONGEST_BASIC>
8.231142963122796

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
92.27729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08672

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE

$$$$