21468984
  -OEChem-04262418002D

 44 45  0     0  0  0  0  0  0999 V2000
    3.4030    1.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    2.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  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 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21468984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAIAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACCAADASgmAIyBoAABRCAQiBCAIACCAAgIAAIiAAGCIgMJiKEMRqCOCCkwBEIqAfAwLAOgQABAAAYAAACAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-benzyloxy-2,3-diethyl-phenyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
(2,3-diethyl-4-phenylmethoxyphenyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,3-diethyl-4-phenylmethoxyphenyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
(2,3-diethyl-4-phenylmethoxyphenyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,3-diethyl-4-phenylmethoxy-phenyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-benzoxy-2,3-diethyl-phenyl) dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21O5P/c1-3-14-15(4-2)17(22-23(18,19)20)11-10-16(14)21-12-13-8-6-5-7-9-13/h5-11H,3-4,12H2,1-2H3,(H2,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
BAZLRISOINENJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
336.11266076

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21O5P

> <PUBCHEM_MOLECULAR_WEIGHT>
336.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C=CC(=C1CC)OP(=O)(O)O)OCC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C=CC(=C1CC)OP(=O)(O)O)OCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.11266076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  13  8
12  14  8
13  14  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
7  11  8
7  8  8
8  12  8

$$$$