6529
 OpenBabel05082101102D

 47 49  0  0  0  0  0  0  0  0999 V2000
    6.5000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9860    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2460    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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  2  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
 10 19  2  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 11 20  2  0  0  0  0
 11 23  1  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 31  1  0  0  0  0
 17 23  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6529

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
392

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAIAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAACAADASAmAAyBoAAARCAQiBCAIACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tris-p-tolyl phosphate

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tris(4-methylphenyl) phosphate

>  <PUBCHEM_IUPAC_NAME>
tris(4-methylphenyl) phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tris(4-methylphenyl) phosphate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phosphoric acid tris-p-tolyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BOSMZFBHAYFUBJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.1

>  <PUBCHEM_EXACT_MASS>
368.117746

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H21O4P

>  <PUBCHEM_MOLECULAR_WEIGHT>
368.4

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

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

>  <PUBCHEM_CACTVS_TPSA>
44.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.117746

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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>
10  19  8
10  22  8
11  20  8
11  23  8
12  18  8
13  19  8
14  20  8
15  21  8
16  22  8
17  23  8
6  12  8
6  15  8
7  13  8
7  16  8
8  14  8
8  17  8
9  18  8
9  21  8

$$$$
