3D structure for 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL (DB08715)

448138
  -OEChem-10051721263D

46 48  0     0  0  0  0  0  0999 V2000
    0.7403   -0.1316    0.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710    1.3181   -0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8811   -0.8190   -0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868    0.9067   -0.5472 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    1.0595    0.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    0.0257    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.1354    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    0.0767   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    0.2587   -1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    1.0544    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -1.3296    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638   -0.1439    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    1.0502    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -1.3337    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    0.1631   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    2.3428    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -2.6132    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828   -0.1483   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -0.8630   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -0.2495   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176   -1.1982    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    0.4526   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7554   -0.8786    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9426    1.1355   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    0.7737    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -0.9449    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509    1.0521   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.6994   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.4846   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    1.2449   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    1.9820    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -2.2718   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    3.0842    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    2.2056    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    2.7576    0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -2.6971   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -2.6844    0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -3.4773    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1192   -1.8982   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131   -2.1962    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7347   -1.9508   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -0.4255   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275   -0.7595    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7160    2.1476   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4084    0.5874   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    1.2103   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  2  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  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 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08715

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(=CO1)C1=CC(C)=C(OCCCC2=CC(C)=NO2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3

> <INCHI_KEY>
SLPKYEWAKMNCPT-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O3

> <MOLECULAR_WEIGHT>
326.3896

> <EXACT_MASS>
326.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.596691923150712e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.687060844582874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,3-oxazole

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.658161351666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.663824201958512

> <JCHEM_POLAR_SURFACE_AREA>
61.290000000000006

> <JCHEM_REFRACTIVITY>
92.5515

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-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 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL (DB08715)

Structure for 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL (DB08715)