3D structure for 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL (DB08713)

1498
  -OEChem-10051721263D

45 47  0     0  0  0  0  0  0999 V2000
    0.7236    0.0172    0.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484   -1.1655   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647   -1.0157   -0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447    0.9664   -0.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4806   -1.2972   -0.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7373    0.3853   -0.3997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466   -0.9549   -0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.0518    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    0.0863   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    0.0335   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -0.0181    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    1.1713    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794   -1.2439    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -0.0907    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    1.1351    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -1.2802    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    0.0590   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    2.4932    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -2.5276    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931    1.0301   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -0.1279   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477    0.3041    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7529    0.8329    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384    1.1553   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    0.9178    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.8289    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -0.7689   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    0.9926   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    0.9226   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -0.8548   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    2.0738    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -2.2437    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    3.2893    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    2.4815    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    2.7557   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -2.7714   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -2.4713    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -3.3576    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1427    2.0992   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7480    1.9273    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0096    0.4688    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5423    0.5225   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5965    0.9823    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6841    2.2158   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4161    0.8251   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  4 21  2  0  0  0  0
  5  7  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08713

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=NC(=N1)C1=CC(C)=C(OCCCC2=CC(C)=NO2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3

> <INCHI_KEY>
RVZKQTQAFHEOKT-UHFFFAOYSA-N

> <FORMULA>
C17H21N5O2

> <MOLECULAR_WEIGHT>
327.3809

> <EXACT_MASS>
327.169524941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.354576520794792e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82380322286396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.8057352946666683

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6390249124498864

> <JCHEM_POLAR_SURFACE_AREA>
78.86

> <JCHEM_REFRACTIVITY>
115.2154

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL (DB08713)

Structure for 2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL (DB08713)