17571
  -OEChem-04242411572D

 32 33  0     1  0  0  0  0  0999 V2000
    4.2320   -0.1160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8700    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  9  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
17571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAJAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHggEACAACAyBkAAyxoAQQRCBACRCQwCCAAAgIgAoiAAGbIoIJiKAkZOAMABkwBEIyAewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl-(4-nitrophenoxy)-phenoxy-thioxo-lambda5-phosphane

> <PUBCHEM_IUPAC_CAS_NAME>
methyl-(4-nitrophenoxy)-phenoxy-sulfanylidenephosphorane

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane

> <PUBCHEM_IUPAC_NAME>
methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-(4-nitrophenoxy)-phenoxy-thioxo-phosphorane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VCLYJTVFGQHHHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.2

> <PUBCHEM_EXACT_MASS>
309.02246604

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12NO4PS

> <PUBCHEM_MOLECULAR_WEIGHT>
309.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CP(=S)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CP(=S)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
96.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.02246604

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  16  8
10  17  8
11  14  8
12  15  8
13  14  8
13  15  8
16  18  8
17  19  8
18  20  8
19  20  8
2  9  3
8  11  8
8  12  8

$$$$