56649297
  -OEChem-03072019433D

 50 54  0     0  0  0  0  0  0999 V2000
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   -3.5057    3.6508   -1.0501 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9933    3.5370   -1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -2.5349   -0.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -0.5044    0.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    0.5877    0.5869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7715    1.0172   -0.7991 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516    0.3167    0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593    1.4398   -0.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780   -2.8963    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844   -1.7784    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.3037   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -0.2503   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -3.3803    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -3.0340    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.4832   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -1.8926    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760   -2.2242    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -1.0233    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -3.5123   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    0.2412    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634   -2.3710   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    1.3208    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    2.8815   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -3.1808   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    2.4674   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    1.2309    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748    2.5395   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    3.5317   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    2.2930    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    3.4405    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578   -3.0650   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4424   -3.8316    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -1.9327    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -1.7116    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -1.5715   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.9247   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -1.8716    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -0.7729    2.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -1.5764    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -2.1304   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -3.5549   -2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.3821    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    4.4338   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    1.4291   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    2.2287    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    4.2643   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15637

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCN2N=C(N=C2C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)

> <INCHI_KEY>
XJGXCBHXFWBOTN-UHFFFAOYSA-N

> <FORMULA>
C22H16F4N6O2

> <MOLECULAR_WEIGHT>
472.404

> <EXACT_MASS>
472.127086431

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08446837205728637

> <JCHEM_AVERAGE_POLARIZABILITY>
42.459135513136005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-fluoro-3-[2-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.072922720666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.962529272196766

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0900048180725646

> <JCHEM_POLAR_SURFACE_AREA>
92.48

> <JCHEM_REFRACTIVITY>
125.48910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-fluoro-3-[2-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl}methyl)-2H-phthalazin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$