3D structure for Dihydro-2-thioxo-5-((5-(2-(trifluoromethyl)phenyl)-2-furanyl)methyl)-4,6(1H,5H)-pyrimidinedione (DB01496)

3003157
  -OEChem-10051719363D

36 38  0     0  0  0  0  0  0999 V2000
   -3.0181    2.9622    1.4409 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -1.7432   -0.4304 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331   -1.9848    1.1244 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -1.9988   -0.9659 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -0.5327   -0.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365    0.5010   -2.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354   -1.7006    0.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    1.5287   -0.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442    0.4408    0.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -0.8484   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809   -1.8141   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -1.2938    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    0.4427   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -0.7538    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -0.1750    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460   -1.4454    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    0.6553    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -0.7111    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    0.1028   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203    1.5773    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    2.0467    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    0.9308   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597   -1.3778   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    2.8747   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    2.3167   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -1.2580   -1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876   -1.9835   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -2.7933   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4916   -2.0063    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -0.5910    2.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    2.3854   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730    0.4965    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    2.5001    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1992    0.5194   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    3.9538    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    2.9617   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 25  1  0  0  0  0
 22 34  1  0  0  0  0
 24 25  2  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01496

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC=CC=C1C1=CC=C(CC2C(=O)NC(=S)NC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11F3N2O3S/c17-16(18,19)11-4-2-1-3-9(11)12-6-5-8(24-12)7-10-13(22)20-15(25)21-14(10)23/h1-6,10H,7H2,(H2,20,21,22,23,25)

> <INCHI_KEY>
DNZPLHRZXUJATK-UHFFFAOYSA-N

> <FORMULA>
C16H11F3N2O3S

> <MOLECULAR_WEIGHT>
368.33

> <EXACT_MASS>
368.044247533

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9890001934415923

> <JCHEM_AVERAGE_POLARIZABILITY>
31.653519161595142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-sulfanylidene-5-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)-1,3-diazinane-4,6-dione

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.0895995616666663

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.749237922909135

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1125810729627785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.914271054413545

> <JCHEM_POLAR_SURFACE_AREA>
71.34

> <JCHEM_REFRACTIVITY>
86.7685

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 Dihydro-2-thioxo-5-((5-(2-(trifluoromethyl)phenyl)-2-furanyl)methyl)-4,6(1H,5H)-pyrimidinedione (DB01496)

Structure for Dihydro-2-thioxo-5-((5-(2-(trifluoromethyl)phenyl)-2-furanyl)methyl)-4,6(1H,5H)-pyrimidinedione (DB01496)