71270546
  -OEChem-12152013043D

 31 32  0     0  0  0  0  0  0999 V2000
    5.8704    1.2452    0.2136 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.6146    1.3307 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477   -0.6629   -0.8137 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -1.8679   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6435    0.5743   -0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    1.3154    0.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648    1.5351    0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.0174   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    0.0161    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -0.0172   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    0.0684    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    1.1909   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.2245   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.0158   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -1.0535    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    1.1916   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -1.2239   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   -0.9045    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -0.0147    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    0.4799   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.9019   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    0.8429   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -0.8692    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797    0.8718    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.1377   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -2.1718   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381    2.1330    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -2.0476    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.1433   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -2.1694   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515    2.5060    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16067

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC(CCC2=CC=C(C=C2)C(F)(F)F)=NNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-11(19)12(20)18-17-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)

> <INCHI_KEY>
QBQMUMMSYHUDFM-UHFFFAOYSA-N

> <FORMULA>
C13H11F3N2O2

> <MOLECULAR_WEIGHT>
284.238

> <EXACT_MASS>
284.077262091

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11312851103039315

> <JCHEM_AVERAGE_POLARIZABILITY>
25.121636299426427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-6-{2-[4-(trifluoromethyl)phenyl]ethyl}-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.613035002

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.697717187670438

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.894297366022806

> <JCHEM_PKA_STRONGEST_BASIC>
-3.190707691914994

> <JCHEM_POLAR_SURFACE_AREA>
61.690000000000005

> <JCHEM_REFRACTIVITY>
67.70139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$