3D structure for 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile (DB07935)

25218427
  -OEChem-10051721113D

31 33  0     0  0  0  0  0  0999 V2000
   -0.1433    1.9098   -1.7048 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    0.9709    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540   -0.8527    1.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -0.6436    0.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    1.9355    0.5799 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533   -3.8811   -1.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.1888    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -0.3723    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    0.0069   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    0.8122    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493    0.4841   -1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    1.2794   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -0.5183    2.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    1.1240   -2.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    0.4062    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.8959    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.1403    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -1.4638   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    0.5724    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -0.7297   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    1.3247    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -2.7978   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350   -1.3375    2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    0.3771   -2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    0.4600    3.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -1.0007    3.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -1.1284    2.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    1.5234   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1428   -1.4845   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    2.1552    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -1.1730   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  2  0  0  0  0
  5 21  3  0  0  0  0
  6 22  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07935

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NNC2=C1C(OC1=CC(=CC(=C1)C#N)C#N)=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)

> <INCHI_KEY>
JYAHFMKZJRVTDT-UHFFFAOYSA-N

> <FORMULA>
C16H9FN4O

> <MOLECULAR_WEIGHT>
292.2673

> <EXACT_MASS>
292.076039135

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.04439390366444e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
27.812402593847715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.7828593533333335

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.327647425721139

> <JCHEM_PKA_STRONGEST_BASIC>
2.90578210319899

> <JCHEM_POLAR_SURFACE_AREA>
85.49

> <JCHEM_REFRACTIVITY>
78.56500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile (DB07935)

Structure for 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile (DB07935)