4712
  -OEChem-10112213383D

 40 43  0     0  0  0  0  0  0999 V2000
    5.7125   -3.5244    0.1439 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2407   -1.2865   -0.5014 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.3248    0.6588    0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    1.1505   -0.0467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -1.0637    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603    3.8707   -0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -0.2872    0.0088 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9763    0.8646   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -0.5056    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.0381    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456   -1.2832    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -0.1018    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.8873   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -1.2009   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179    0.9361    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316   -1.6122    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -1.7116   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    2.3341   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    2.4316    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -1.2624   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6114    0.8746    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -0.2246    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -2.3695    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014   -2.4689   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874   -2.7979    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    3.3185   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    3.4117    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    2.0756   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -2.0191   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    1.8003    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -1.2862    2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -1.4639   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265    1.9335   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    2.1087    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910   -2.1339   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    1.7000    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592   -2.6257    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -2.8025   -2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    3.7007   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    3.8677    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 23  1  0  0  0  0
 16 31  1  0  0  0  0
 17 24  2  0  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 18 33  1  0  0  0  0
 19 27  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <DATABASE_ID>
DB17040

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BGIYKDUASORTBB-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)C1=NC(=C(N1)C1=CC=NC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)

> <INCHI_KEY>
BGIYKDUASORTBB-UHFFFAOYSA-N

> <FORMULA>
C20H13FN4O2

> <MOLECULAR_WEIGHT>
360.348

> <EXACT_MASS>
360.102253838

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.014143033995876492

> <JCHEM_AVERAGE_POLARIZABILITY>
36.39902406193186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.344861914333334

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754425355444237

> <JCHEM_PKA_STRONGEST_BASIC>
5.122905915913621

> <JCHEM_POLAR_SURFACE_AREA>
84.71

> <JCHEM_REFRACTIVITY>
108.27229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$