21334853
  -OEChem-05142410512D

 38 38  0     1  0  0  0  0  0999 V2000
    4.5981    3.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.3450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  2  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  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>
21334853

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOYIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwgQCCAADCjBmBQyAILAABCIQiFSEIACAAAgAAAIiIGIAIgIYDKAkTGUIAAgkgAIiAcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[[4-[2,3-bis(methylamino)-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[[4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[[4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_NAME>
[[4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[[4-[2,3-bis(methylamino)-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[difluoro-[4-[3-keto-2,3-bis(methylamino)propyl]phenyl]methyl]phosphonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17F2N2O4P/c1-15-10(11(17)16-2)7-8-3-5-9(6-4-8)12(13,14)21(18,19)20/h3-6,10,15H,7H2,1-2H3,(H,16,17)(H2,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
MJNXQAKWSBLHSC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
322.08940035

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17F2N2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
322.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC

> <PUBCHEM_CACTVS_TPSA>
98.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.08940035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
11  10  3
12  14  8
12  15  8
13  17  8
13  18  8
14  17  8
15  18  8

$$$$