B35
  Mrv0541 02241213252D          

 29 31  0  0  0  0            999 V2000
   -1.3557   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -1.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    1.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.3311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8340    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -3.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -3.1733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -0.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    1.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    2.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    2.5974    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6478    2.5112    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5083    3.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  6  0  0  0
  8 29  1  6  0  0  0
  9 24  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  26   1  27  -1
M  END
> <DATABASE_ID>
DB07415

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC(=CC=C1OC)[N+]([O-])=O)(C1=CNC(N)=N1)C1=CC=C(OC)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1

> <INCHI_KEY>
RFLOFHKRBGKCOB-AWEZNQCLSA-N

> <FORMULA>
C19H19FN4O4

> <MOLECULAR_WEIGHT>
386.377

> <EXACT_MASS>
386.139033321

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9880800853746993

> <JCHEM_AVERAGE_POLARIZABILITY>
37.80750546358007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.5645123429999988

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.641085762267636

> <JCHEM_PKA_STRONGEST_BASIC>
8.918519021600897

> <JCHEM_POLAR_SURFACE_AREA>
116.30000000000001

> <JCHEM_REFRACTIVITY>
101.23369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07415

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine

$$$$