3D structure for 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE (DB08457)

5327076
  -OEChem-10051721213D

46 48  0     0  0  0  0  0  0999 V2000
   -2.9450   -2.4030   -1.9829 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368    3.0620   -0.8413 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -0.4232   -1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    2.2575    0.9740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -0.7767   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664    0.9735    0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361    1.2036    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    1.6611    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.0058   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956    1.8450    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263   -0.6929   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -1.2895   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372    2.9007    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0898   -0.1923   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -2.6402   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568   -2.5960    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -1.7096    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -1.7537   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    3.6298   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -3.0613    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    2.5004   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -3.1374   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -3.0460    2.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    1.6646   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268    0.8142   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    1.2153    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.3458    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    1.1035    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064    1.3496    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    3.5445    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    3.5111    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511    2.6293    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -1.3863    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -1.4211   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    4.0974    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    4.3994   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.7538    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -4.2099   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682   -2.9624   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -2.6279   -1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -3.5145    3.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -2.1953    3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -3.7741    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    1.6494   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.0104   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681    0.8793    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  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  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08457

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CSCC2=CC=CO2)C(OC2=CC(C)=CC(C)=C2)=C(I)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)

> <INCHI_KEY>
YZLKVEDFWLGNQP-UHFFFAOYSA-N

> <FORMULA>
C20H20INO3S

> <MOLECULAR_WEIGHT>
481.347

> <EXACT_MASS>
481.020857621

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010773540123176198

> <JCHEM_AVERAGE_POLARIZABILITY>
43.953847569970385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3,5-dimethylphenoxy)-5-({[(furan-2-yl)methyl]sulfanyl}methyl)-3-iodo-6-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.7623048390000005

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96717337453019

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8972497268397923

> <JCHEM_POLAR_SURFACE_AREA>
51.47

> <JCHEM_REFRACTIVITY>
117.391

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-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 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE (DB08457)

Structure for 4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE (DB08457)