70680207
  -OEChem-05102414452D

 55 52  0     0  0  0  0  0  0999 V2000
    4.5650    0.0236    0.0000 Ru  0  2  0  0  0  0  0  0  0  0  0  0
    3.9727   -0.7917    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560    0.6114    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5650    0.0236    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    5.3740   -0.5642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669   -1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.0236    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.8740    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -2.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152   -2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    2.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    2.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    0.6133    0.0000 H   0  5  0  0  0  0  0  0  0  0  0  0
    3.8817   -1.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946   -2.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    1.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -2.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -2.8554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587   -2.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -1.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458   -2.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559   -2.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885   -0.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -1.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -1.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -1.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -1.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    0.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776   -2.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -0.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0286    1.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252   -1.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    3.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  3  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  2  0  0  0  0
 13 23  2  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  CHG  5   1   2   3  -1   4   1  12  -1  27  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70680207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAIAAAAAACAAAAAAAAAAAWLAAAAsWAAAAAAWAFgB4AAAHggACAAADAjJFgQ+gJIIECCgATRnRACCgCAxAiAI2CA4ZJgIYOLAkZGUIAhggADIyAcQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
carbon monoxide;ditert-butyl-[[6-(2-pyridyl)-2-pyridyl]methyl]phosphane;hydride;ruthenium(2+);hydroxide

> <PUBCHEM_IUPAC_CAS_NAME>
carbon monoxide;ditert-butyl-[[6-(2-pyridinyl)-2-pyridinyl]methyl]phosphine;hydride;ruthenium(2+);hydroxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
carbon monoxide;di<I>tert</I>-butyl-[(6-pyridin-2-ylpyridin-2-yl)methyl]phosphane;hydride;ruthenium(2+);hydroxide

> <PUBCHEM_IUPAC_NAME>
carbon monoxide;ditert-butyl-[(6-pyridin-2-ylpyridin-2-yl)methyl]phosphane;hydride;ruthenium(2+);hydroxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
carbon monoxide;ditert-butyl-[(6-pyridin-2-ylpyridin-2-yl)methyl]phosphane;hydride;ruthenium(2+);hydroxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbon monoxide;ditert-butyl-[[6-(2-pyridyl)-2-pyridyl]methyl]phosphine;hydride;ruthenium(2+);hydroxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N2P.CO.H2O.Ru.H/c1-18(2,3)22(19(4,5)6)14-15-10-9-12-17(21-15)16-11-7-8-13-20-16;1-2;;;/h7-13H,14H2,1-6H3;;1H2;;/q;;;+2;-1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NFRWARMZZSDDEF-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
462.101005

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29N2O2PRu

> <PUBCHEM_MOLECULAR_WEIGHT>
461.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
[H-].CC(C)(C)P(CC1=NC(=CC=C1)C2=CC=CC=N2)C(C)(C)C.[C-]#[O+].[OH-].[Ru+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[H-].CC(C)(C)P(CC1=NC(=CC=C1)C2=CC=CC=N2)C(C)(C)C.[C-]#[O+].[OH-].[Ru+2]

> <PUBCHEM_CACTVS_TPSA>
27.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.101005

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  12  6
1  2  6
1  27  6
1  3  6
1  5  6
1  6  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  8
11  22  8
13  23  8
20  25  8
21  24  8
22  24  8
23  26  8
25  26  8
5  10  8
5  11  8
6  13  8
6  20  8

$$$$