6527
 OpenBabel05082101102D

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.5000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -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
    6.3660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    2.0000    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
    3.7680   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.0000    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
    5.5000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    3.5000    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
    4.6340   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7881    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    4.1200    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
    4.6340   -4.1200    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  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 27  1  0  0  0  0
 13 22  1  0  0  0  0
 13 28  1  0  0  0  0
 14 23  1  0  0  0  0
 14 29  1  0  0  0  0
 15 24  1  0  0  0  0
 15 30  1  0  0  0  0
 16 25  1  0  0  0  0
 16 31  1  0  0  0  0
 17 26  1  0  0  0  0
 17 32  1  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 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6527

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
416

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAIAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAAACAADASAmAAyBoAAARCAQiBCAIACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tris-o-tolyl phosphate

>  <PUBCHEM_IUPAC_CAS_NAME>
phosphoric acid tris(2-methylphenyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tris(2-methylphenyl) phosphate

>  <PUBCHEM_IUPAC_NAME>
tris(2-methylphenyl) phosphate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tris(2-methylphenyl) phosphate

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
YSMRWXYRXBRSND-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.1

>  <PUBCHEM_EXACT_MASS>
368.117746

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H21O4P

>  <PUBCHEM_MOLECULAR_WEIGHT>
368.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C

>  <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  16  8
11  17  8
12  21  8
13  22  8
14  23  8
15  24  8
16  25  8
17  26  8
21  24  8
22  25  8
23  26  8
6  12  8
6  9  8
7  10  8
7  13  8
8  11  8
8  14  8
9  15  8

$$$$
