4793
  -OEChem-04242404052D

 36 37  0     0  0  0  0  0  0999 V2000
    2.0000   -3.0096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.0482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936    1.2130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.9024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3009   -0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    1.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471    1.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812   -0.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2135   -1.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9366    3.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    3.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0588   -1.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8407   -0.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440   -0.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 18 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 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
418

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAJkAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgYAACAACA6hkCayzoMABRCIACRCWACCCAAhJwAIiAAPbogOJiLFs5uNMihkxhFY6AeQQAAAAABAAQAAEAAAAIACAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-chloro-3-[(diethoxyphosphinothioylthio)methyl]-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_NAME>
6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-chloranyl-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-chloro-3-[(diethoxythiophosphorylthio)methyl]-1,3-benzoxazol-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IOUNQDKNJZEDEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
366.9868650

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15ClNO4PS2

> <PUBCHEM_MOLECULAR_WEIGHT>
367.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.9868650

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  12  8
10  14  8
12  15  8
14  16  8
15  17  8
16  17  8
5  12  8
5  13  8
9  10  8
9  13  8

$$$$