MOJ
  Mrv0541 02241213562D          

 28 31  0  0  0  0            999 V2000
   -2.9007   -2.1944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    1.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -0.5444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0428    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    1.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    1.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -0.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    0.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -0.2524    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
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  2  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 28  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 16  1  0  0  0  0
 19 26  1  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 19  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 23  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08197

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C\C(=N/O)C2=C(C1)N=C(N)N=C2C)C1=CC=C(F)C=C1C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1

> <INCHI_KEY>
KYIXUSLGFINPTC-WVFAEZDRSA-N

> <FORMULA>
C20H18FN5O

> <MOLECULAR_WEIGHT>
363.3882

> <EXACT_MASS>
363.149538428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06548730444827693

> <JCHEM_AVERAGE_POLARIZABILITY>
37.06452555763505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,7S)-7-[4-fluoro-2-(pyridin-3-yl)phenyl]-5-(hydroxyimino)-4-methyl-5,6,7,8-tetrahydroquinazolin-2-amine

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.215318233333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.249503303319575

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.153164038610292

> <JCHEM_PKA_STRONGEST_BASIC>
4.907625701002395

> <JCHEM_POLAR_SURFACE_AREA>
97.28

> <JCHEM_REFRACTIVITY>
101.46610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08197

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime

$$$$