6528
 OpenBabel05082101102D

 41 43  0  0  0  0  0  0  0  0999 V2000
    5.5000    0.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6528

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
384

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAIAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAACAADASAmAAyBoAAARCAQiBCAIACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
diphenyl p-tolyl phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
phosphoric acid (4-methylphenyl) diphenyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4-methylphenyl) diphenyl phosphate

>  <PUBCHEM_IUPAC_NAME>
(4-methylphenyl) diphenyl phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methylphenyl) diphenyl phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphoric acid diphenyl p-tolyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17O4P/c1-16-12-14-19(15-13-16)23-24(20,21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h2-15H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OJUZRFGUKHQNJX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5

>  <PUBCHEM_EXACT_MASS>
340.086446

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H17O4P

>  <PUBCHEM_MOLECULAR_WEIGHT>
340.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3

>  <PUBCHEM_CACTVS_TPSA>
44.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.086446

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
12  15  8
12  17  8
13  16  8
13  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  23  8
22  24  8
6  8  8
6  9  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$
