SAG
  Mrv0541 02241214092D          

 23 24  0  0  0  0            999 V2000
   -2.8266    3.3541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    2.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -1.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.5959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6036   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -2.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -2.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891   -1.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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  1  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08516

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(\N=C\C1=CC=C(OCC2=CC(F)=CC=C2)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/b20-10+/t12-/m0/s1

> <INCHI_KEY>
RJJDIVMWGWHPFE-QDBSGRMGSA-N

> <FORMULA>
C17H17FN2O2

> <MOLECULAR_WEIGHT>
300.3275

> <EXACT_MASS>
300.127406003

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007554239777780135

> <JCHEM_AVERAGE_POLARIZABILITY>
31.733100166103526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(E)-({4-[(3-fluorophenyl)methoxy]phenyl}methylidene)amino]propanamide

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.8713944646666665

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.361783146563743

> <JCHEM_PKA_STRONGEST_BASIC>
3.8785214679578615

> <JCHEM_POLAR_SURFACE_AREA>
64.67999999999999

> <JCHEM_REFRACTIVITY>
83.2887

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08516

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE]

$$$$