2286
 OpenBabel05082101102D

 49 52  0  0  1  0  0  0  0  0999 V2000
    3.7320    6.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5000   -5.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    5.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -5.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    6.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    6.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -6.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -6.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  2  0  0  0  0
  8 18  1  0  0  0  0
  9 17  2  0  0  0  0
  9 19  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  1  0  0  0  0
 17 43  1  0  0  0  0
 18 24  2  0  0  0  0
 18 44  1  0  0  0  0
 19 25  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2286

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
384

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEiQAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADhSgmAIyBoAABACAAiBCAAACCAAgIAAIiAAGCIgNJiKEMRqCOCClwBEKqAeAwPAPoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-[1-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[4-[2-[4-(2-oxiranylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

>  <PUBCHEM_IUPAC_NAME>
2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-[1-(4-glycidoxyphenyl)-1-methyl-ethyl]phenoxy]methyl]oxirane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LCFVJGUPQDGYKZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
340.167459

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H24O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
340.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4

>  <PUBCHEM_CACTVS_TPSA>
43.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.167459

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  22  8
17  23  8
18  24  8
19  25  8
20  22  8
20  24  8
21  23  8
21  25  8
6  14  3
7  15  3
8  16  8
8  18  8
9  17  8
9  19  8

$$$$
