3D structure for (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime (DB08011)

46937116
  -OEChem-01022019413D

37 40  0     0  0  0  0  0  0999 V2000
   -2.6441   -3.0992   -1.9568 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    3.3064   -1.3373 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    1.3173    1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    2.4145   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -2.9296    1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -1.2019   -0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -0.6698    1.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -1.9996   -0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -0.6488    1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -0.7603    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    0.4650    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.2360    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.1409   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    0.1244   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -1.7777    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -1.2711    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -1.8860   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526    1.2047   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    1.7555    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -1.0136   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.0611   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -2.0143   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    2.1692    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    2.7104   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    2.3665   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.2363    2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -1.5118    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -2.6828   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    1.4096   -1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    0.9105   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    2.0487    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -1.1250   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    0.8729   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    1.7605    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    3.1340    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    3.7350   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -1.8429   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 37  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 17 22  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 24  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 25  2  0  0  0  0
 21 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08011

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O\N=C1\C(=O)N(CC2=CC(F)=CC3=C2OCOC3)C2=C1C=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,23H,6-8H2/b20-15+

> <INCHI_KEY>
DXIHOIDYHQSQKJ-HMMYKYKNSA-N

> <FORMULA>
C17H12F2N2O4

> <MOLECULAR_WEIGHT>
346.285

> <EXACT_MASS>
346.076513292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00018515150373228556

> <JCHEM_AVERAGE_POLARIZABILITY>
31.007536754997023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)-2,3-dihydro-1H-indol-2-one

> <JCHEM_LOGP>
2.491647875666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.694383175080866

> <JCHEM_PKA_STRONGEST_BASIC>
-3.840728173903166

> <JCHEM_POLAR_SURFACE_AREA>
71.36000000000001

> <JCHEM_REFRACTIVITY>
83.32880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-5-fluoro-1-[(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-3-(hydroxyimino)indol-2-one

> <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 (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime (DB08011)

Structure for (3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1H-indole-2,3-dione 3-oxime (DB08011)