10643059
  -OEChem-05112411362D

 38 39  0     0  0  0  0  0  0999 V2000
   11.2620    1.8297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    1.1701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319    0.3022    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299   -0.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    0.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2620   -0.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6639    0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299    1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700   -0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998    0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771   -0.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771    2.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1499    2.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5299    3.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9099    2.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.8312    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.2402    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6028   -1.7419    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.1178    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5199    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2237    0.3279    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.7436    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.9539   -2.8297    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.1061   -2.6060    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.1776   -1.9819    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  ISO  8  29   2  30   2  31   2  32   2  33   2  34   2  35   2  36   2
M  ISO  2  37   2  38   2
M  END
> <PUBCHEM_COMPOUND_CID>
10643059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAJEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgIAACAADAagmAIyDoAABRCIAiDSCAACCAAgIAAIiAAGCchMJyKEMRqCOiClwBUIqQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioyloxy]-3-chloro-4-methyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioyloxy]-3-chloro-4-methyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioyloxy]-3-chloro-4-methylchromen-2-one

> <PUBCHEM_IUPAC_NAME>
7-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioyloxy]-3-chloro-4-methylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioyloxy]-3-chloranyl-4-methyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[bis(1,1,2,2,2-pentadeuterioethoxy)thiophosphoryloxy]-3-chloro-4-methyl-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3/i1D3,2D3,4D2,5D2

> <PUBCHEM_IUPAC_INCHIKEY>
BXNANOICGRISHX-IZUSZFKNSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
372.0772269

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16ClO5PS

> <PUBCHEM_MOLECULAR_WEIGHT>
372.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])([2H])OP(=S)(OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C)OC([2H])([2H])C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
86.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.0772269

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  16  8
12  13  8
12  15  8
14  15  8
16  18  8
5  10  8
5  18  8
9  10  8
9  11  8
9  14  8

$$$$