23181792
  -OEChem-04262417362D

 43 43  0     0  0  0  0  0  0999 V2000
    9.2682    4.6656    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    4.0061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001    9.6670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    3.1381    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341    9.1670    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    2.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    3.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    2.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2682    2.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    8.6670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1341   10.0331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1341    8.3010    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6702    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762    4.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4022    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4022    3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    3.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    5.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    4.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562    5.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    6.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    5.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0094    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    1.0094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    1.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    4.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302    3.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    0.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    0.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 23  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 24 26  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  3  11  -1  12  -1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23181792

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPANkAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgIAACAADAagmAIyDoAABRCIAiDSCAACCAAgIAAIiAAGCchMJyKEMRqCOiClwBUIqQeA4KwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloro-7-diethoxyphosphinothioyloxy-4-methylchromen-2-one;thiophosphate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-7-diethoxythiophosphoryloxy-4-methyl-coumarin;thiophosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16ClO5PS.H3O3PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10;1-4(2,3)5/h6-8H,4-5H2,1-3H3;(H3,1,2,3,5)/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
WNLZCIXQDXBRNA-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
472.9450365

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16ClO8P2S2-3

> <PUBCHEM_MOLECULAR_WEIGHT>
473.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C.[O-]P(=S)([O-])[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C.[O-]P(=S)([O-])[O-]

> <PUBCHEM_CACTVS_TPSA>
187

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.9450365

> <PUBCHEM_TOTAL_CHARGE>
-3

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
14  19  8
15  18  8
16  21  8
17  18  8
17  20  8
19  20  8
21  23  8
7  15  8
7  23  8

$$$$