25146
  -OEChem-05052415032D

 40 41  0     1  0  0  0  0  0999 V2000
    7.7619    1.6714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.9394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0606    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    1.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    2.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -1.1387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -1.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838   -0.9780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -1.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819   -0.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758   -2.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -3.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158   -2.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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 23  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25146

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAJkAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgYAACAADAPl2EayAIMAARCIAiFSEACCAAAkAAAIiAEIBMgIIDKAlRHEIQhghiCIiYcdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl)isoindoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-chloro-1-(diethoxyphosphinothioylthio)ethyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-chloranyl-1-diethoxyphosphinothioylsulfanyl-ethyl)isoindole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-chloro-1-(diethoxythiophosphorylthio)ethyl]isoindoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MUMQYXACQUZOFP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
393.0025151

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17ClNO4PS2

> <PUBCHEM_MOLECULAR_WEIGHT>
393.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.0025151

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  3
11  12  8
11  16  8
12  17  8
16  18  8
17  19  8
18  19  8

$$$$