LI3
  Mrv0541 02241213512D          

 25 28  0  0  0  0            999 V2000
    1.0514    2.5221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.4596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -1.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5049   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    0.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -0.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  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  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08092

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(=CC(=C1)C(=O)NC1=CC=C2NC=CC2=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)

> <INCHI_KEY>
VMLSXFMXUNVCSK-UHFFFAOYSA-N

> <FORMULA>
C19H18FN3O2

> <MOLECULAR_WEIGHT>
339.3635

> <EXACT_MASS>
339.13830504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3811641049785653e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.824421803260236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-N-(1H-indol-5-yl)-5-(morpholin-4-yl)benzamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.1961379579999996

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.856071316859396

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.809413173219797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7323878648964766

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
96.3975

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08092

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide

$$$$