WBT
  Mrv0541 02241214172D          

 33 37  0  0  0  0            999 V2000
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    2.2281    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2281   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -0.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6298   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3283   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6701    3.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3715   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0860   -1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -1.3395    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
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  6  7  2  0  0  0  0
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 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>
DB08730

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC(=CC(=C1)C(=O)NC1=CC=C2C=CN(CCC3=CC=NC=C3)C2=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)

> <INCHI_KEY>
CPFBZMFUCGHBAP-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>
0.032676556297148183

> <JCHEM_AVERAGE_POLARIZABILITY>
48.053025638809636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-5-(morpholin-4-yl)-N-{1-[2-(pyridin-4-yl)ethyl]-1H-indol-6-yl}benzamide

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.2152759190000015

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.833822976506132

> <JCHEM_PKA_STRONGEST_BASIC>
5.528664767525029

> <JCHEM_POLAR_SURFACE_AREA>
59.39

> <JCHEM_REFRACTIVITY>
128.5049

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08730

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE

$$$$