LI2
  Mrv0541 02241213512D          

 33 37  0  0  0  0            999 V2000
    2.2219    1.9595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -1.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -0.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -1.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734    1.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    2.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    3.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    2.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -0.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -1.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -1.3405    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 28  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 27  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 26  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
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08091

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(=CC(=C1)C(=O)NC1=CC=C2NC=C(CCC3=CC=NC=C3)C2=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)

> <INCHI_KEY>
HIUFYIOMUILESI-UHFFFAOYSA-N

> <FORMULA>
C26H25FN4O2

> <MOLECULAR_WEIGHT>
444.5007

> <EXACT_MASS>
444.196154269

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04483636547318084

> <JCHEM_AVERAGE_POLARIZABILITY>
48.1278370837604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)ethyl]-1H-indol-5-yl}benzamide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.514828223

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.631110551196734

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.806490015188377

> <JCHEM_PKA_STRONGEST_BASIC>
5.671552777900606

> <JCHEM_POLAR_SURFACE_AREA>
70.25

> <JCHEM_REFRACTIVITY>
128.5788

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08091

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE

$$$$