131601
  -OEChem-05052414422D

 47 48  0     0  0  0  0  0  0999 V2000
    4.5981   -5.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    4.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    5.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    4.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    3.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    5.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    4.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 44  1  0  0  0  0
  8 27  3  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 17 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
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131601

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAIAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHghQACABrAipmAIywILAARCYRiVSUICiAAAlAgQIiAEAZOgIoDLAlZGEIQhglADIy58YiACOQAAgEAACAACAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-bromo-2-cyano-phenyl)-4-(diethoxyphosphorylmethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-(4-bromo-2-cyanophenyl)-4-(diethoxyphosphorylmethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-bromanyl-2-cyano-phenyl)-4-(diethoxyphosphorylmethyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-bromo-2-cyano-phenyl)-4-(diethoxyphosphorylmethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20BrN2O4P/c1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21/h5-11H,3-4,13H2,1-2H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
KPRTURMJVWXURQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
450.03441

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20BrN2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
451.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOP(=O)(CC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)Br)C#N)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOP(=O)(CC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)Br)C#N)OCC

> <PUBCHEM_CACTVS_TPSA>
88.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.03441

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  11  8
10  12  8
11  14  8
12  15  8
13  14  8
13  15  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$