3D structure for 5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole (DB08724)

5289566
  -OEChem-10051721263D

48 50  0     1  0  0  0  0  0999 V2000
   -0.5055    1.4039   -0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569    0.7002    1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479   -0.0382   -0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4918   -1.0444   -0.4368 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5798    0.2533   -0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -0.3575   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2037    0.0350   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7835    0.7279   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -1.0682   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    0.3643   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8764   -0.9156    0.0467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7774    0.0035    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086   -0.6717   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8799   -0.0638    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    0.3198   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4462   -2.2806    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.0450   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   -0.8282    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -0.3997   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    1.4033    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -0.0358   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    1.7671    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048   -0.2279    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6541   -0.0915    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -1.2996   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445   -0.5322   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    0.9675   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    0.2370    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    1.6851   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.8954    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -1.2919   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -1.9922    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -0.5913   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353    0.2536   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4790   -0.4499   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7193   -0.5304    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6103    0.7119    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8358   -2.7947    1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4660   -2.1927    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4719   -2.9170   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   -1.2978    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -1.2432   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393    1.9863    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -0.6036   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    2.6115    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349   -0.5961    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9027    0.9636    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   -0.5323    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08724

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)COC(=N1)C1=CC=C(OCCCCCC2=CC(C)=NO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1

> <INCHI_KEY>
UXIYKMARWUSIKU-HNNXBMFYSA-N

> <FORMULA>
C19H24N2O3

> <MOLECULAR_WEIGHT>
328.4055

> <EXACT_MASS>
328.178692644

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005383444352725241

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35008524338984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(5-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}pentyl)-1,2-oxazole

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.6742220576666673

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7313206567504356

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
93.45460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-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 5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole (DB08724)

Structure for 5-(5-(4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)pentyl)-3-methyl isoxazole (DB08724)