2871
  -OEChem-05201300292D

 38 39  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5637    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6335   -0.9042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0362    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   -0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6268    0.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234    1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301   -0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -2.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.5637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.5637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2589    0.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    0.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470    2.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500    1.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1582    2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9280    3.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820    2.8717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4222   -1.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -0.8342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0380    0.0119    0.0000 H   0  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 20  1  0  0  0  0
  7 19  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 22  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2871

> <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>
3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-7-diethoxyphosphinothioyloxy-4-methyl-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME>
3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-7-diethoxyphosphinothioyloxy-4-methyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-7-diethoxythiophosphoryloxy-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

> <PUBCHEM_IUPAC_INCHIKEY>
BXNANOICGRISHX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
362.014459

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16ClO5PS

> <PUBCHEM_MOLECULAR_WEIGHT>
362.765602

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

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

> <PUBCHEM_CACTVS_TPSA>
86.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.014459

> <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>
0

> <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

$$$$