3D structure for 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE (DB08307)

5289053
  -OEChem-10051721183D

33 34  0     0  0  0  0  0  0999 V2000
   -4.8188   -1.5332    0.7181 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782    0.5650    0.2343 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -0.8497   -1.3274 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    1.2513    2.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.7465    1.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -1.5054   -1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    2.6594   -1.7616 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0679    2.1915   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    1.9862   -0.9341 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2986   -1.0013   -1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.6881   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533   -1.8748   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.2611    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    0.0164    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -1.2180   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    0.3679    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    0.1660    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    0.9510   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -0.8379    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -0.2789    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    0.7273   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -1.0615    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -0.5186   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -0.0656   -2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -1.5112   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   -0.0333   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -1.6033    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2565   -2.8432   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -2.0513   -2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -1.4553    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    1.3197   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -1.8499    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    1.5901    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_ID>
DB08307

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(C1=CC=C(C=C1[N+]([O-])=O)C(F)(F)F)=C1C(=O)CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2

> <INCHI_KEY>
PMHVFNYNPNKNRO-UHFFFAOYSA-N

> <FORMULA>
C14H10F3NO5

> <MOLECULAR_WEIGHT>
329.2281

> <EXACT_MASS>
329.05110705

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989844561249493

> <JCHEM_AVERAGE_POLARIZABILITY>
27.014353895835562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.9396432919999995

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007139960392856

> <JCHEM_PKA_STRONGEST_BASIC>
-7.607076981324859

> <JCHEM_POLAR_SURFACE_AREA>
97.51

> <JCHEM_REFRACTIVITY>
73.27349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

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

3D structure for 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE (DB08307)

Structure for 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE (DB08307)