9570290
  -OEChem-05231311122D

 34 34  0     0  0  0  0  0  0999 V2000
    5.9641    0.6340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    2.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    1.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    2.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  3  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9570290

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAJAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAEACAADAihmAIyAIAQARCwByBiAAACAAAgAAAIiAAgAJgIoKKAERCAIAAggAAIiA8AgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-N-diethoxyphosphinothioyloxybenzimidoyl cyanide

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-diethoxyphosphinothioyloxyimino-2-phenylacetonitrile

> <PUBCHEM_IUPAC_NAME>
(Z)-N-diethoxyphosphinothioyloxybenzenecarboximidoyl cyanide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-diethoxyphosphinothioyloxyimino-2-phenyl-ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-diethoxythiophosphoryloximino-2-phenyl-acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12+

> <PUBCHEM_IUPAC_INCHIKEY>
ATROHALUCMTWTB-WYMLVPIESA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
298.0541

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15N2O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
298.297862

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=S)(OCC)ON=C(C#N)C1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
95.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.0541

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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
10  14  8
13  16  8
14  17  8
16  18  8
17  18  8

$$$$