3017
  -OEChem-04242411402D

 40 40  0     0  0  0  0  0  0999 V2000
    5.0981    0.9151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0490    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -1.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -2.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -1.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -2.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -2.8590    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 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  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 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAJAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAACAADQihlwIzlJYIERCgASZiZACAgCkhIqABGCA2bBiALgBAycIEFAhOABrAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethoxy-(2-isopropyl-6-methyl-pyrimidin-4-yl)oxy-thioxo-lambda5-phosphane

> <PUBCHEM_IUPAC_CAS_NAME>
diethoxy-[(6-methyl-2-propan-2-yl-4-pyrimidinyl)oxy]-sulfanylidenephosphorane

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane

> <PUBCHEM_IUPAC_NAME>
diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethoxy-(6-methyl-2-propan-2-yl-pyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethoxy-(2-isopropyl-6-methyl-pyrimidin-4-yl)oxy-thioxo-phosphorane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
FHIVAFMUCKRCQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
304.10105071

> <PUBCHEM_MOLECULAR_FORMULA>
C12H21N2O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
304.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
85.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.10105071

> <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>
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>
12  14  8
13  14  8
6  12  8
6  9  8
7  13  8
7  9  8

$$$$