KU8
  Mrv0541 02241213502D          

 28 31  0  0  0  0            999 V2000
   -1.8729    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    2.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    2.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    1.7143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    1.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057    0.4768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2377   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -3.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -3.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -4.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -3.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -2.4107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08058

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)

> <INCHI_KEY>
HGEPGGJUGUMFHT-UHFFFAOYSA-N

> <FORMULA>
C21H21FN4O2

> <MOLECULAR_WEIGHT>
380.4154

> <EXACT_MASS>
380.164854141

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9747102491758243

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80722982982598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.4434291973260338

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.982050598742669

> <JCHEM_PKA_STRONGEST_BASIC>
8.605530184740577

> <JCHEM_POLAR_SURFACE_AREA>
73.80000000000001

> <JCHEM_REFRACTIVITY>
105.4272

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08058

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one

$$$$