11419748
  -OEChem-04192420182D

 60 63  0     1  0  0  0  0  0999 V2000
    4.5981    1.0000    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  1  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 37  1  0  0  0  0
 14 22  1  0  0  0  0
 14 38  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 16 24  1  0  0  0  0
 16 40  1  0  0  0  0
 17 25  2  0  0  0  0
 17 41  1  0  0  0  0
 18 26  2  0  0  0  0
 18 42  1  0  0  0  0
 19 27  1  0  0  0  0
 19 43  1  0  0  0  0
 20 28  1  0  0  0  0
 20 44  1  0  0  0  0
 21 27  2  0  0  0  0
 21 45  1  0  0  0  0
 22 28  2  0  0  0  0
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 23 47  1  0  0  0  0
 24 30  2  0  0  0  0
 24 48  1  0  0  0  0
 25 29  1  0  0  0  0
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 26 30  1  0  0  0  0
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 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11419748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAMAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAGggAAAAACASIkAIyBoAABCCAACBCAAACCAAgIAAIiAAGCIgMJiKEMRqAMCAkwBEIqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(S)-(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenyl-phosphanyl]ethyl]-phenyl-phosphane

> <PUBCHEM_IUPAC_CAS_NAME>
(S)-(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphino]ethyl]-phenylphosphine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>S</I>)-(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane

> <PUBCHEM_IUPAC_NAME>
(S)-(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenylphosphanyl]ethyl]-phenylphosphane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(S)-(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenyl-phosphanyl]ethyl]-phenyl-phosphane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(S)-(2-methoxyphenyl)-[2-[(2-methoxyphenyl)-phenyl-phosphino]ethyl]-phenyl-phosphine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28O2P2/c1-29-25-17-9-11-19-27(25)31(23-13-5-3-6-14-23)21-22-32(24-15-7-4-8-16-24)28-20-12-10-18-26(28)30-2/h3-20H,21-22H2,1-2H3/t31-,32-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QKZWXPLBVCKXNQ-ACHIHNKUSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
458.15645413

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28O2P2

> <PUBCHEM_MOLECULAR_WEIGHT>
458.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1P(CCP(C2=CC=CC=C2)C3=CC=CC=C3OC)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1[P@@](CC[P@@](C2=CC=CC=C2)C3=CC=CC=C3OC)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.15645413

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1  5  5
10  16  8
10  18  8
11  19  8
12  20  8
13  21  8
14  22  8
15  23  8
16  24  8
17  25  8
18  26  8
19  27  8
2  6  5
20  28  8
21  27  8
22  28  8
23  29  8
24  30  8
25  29  8
26  30  8
7  11  8
7  13  8
8  12  8
8  14  8
9  15  8
9  17  8

$$$$