60566628
  -OEChem-04162415092D

 54 56  0     1  0  0  0  0  0999 V2000
    6.3301    2.8512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -2.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -4.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -4.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.4641   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461   -2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2272   -4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0406   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2217   -4.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284   -3.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -4.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -4.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6817   -1.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9750   -4.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2928   -1.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5861   -4.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2450   -3.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 30  1  0  0  0  0
  5 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 40  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60566628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
565

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAYAAAADSzBmxYzFobABACqAiNyMACSCAIgoAAciKGujJgNZrKEsRuUMCpk3hGKqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[3-(difluoromethoxy)-4-methoxy-phenyl]methyl]-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-methyl-2-(5-phenyl-2-tetrazolyl)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide

> <PUBCHEM_IUPAC_NAME>
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-[bis(fluoranyl)methoxy]-4-methoxy-phenyl]methyl]-3-methyl-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(difluoromethoxy)-4-methoxy-benzyl]-3-methyl-2-(5-phenyltetrazol-2-yl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23F2N5O3/c1-13(2)18(28-26-19(25-27-28)15-7-5-4-6-8-15)20(29)24-12-14-9-10-16(30-3)17(11-14)31-21(22)23/h4-11,13,18,21H,12H2,1-3H3,(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
CFWWQGJIGWIFMM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
431.17689594

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23F2N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
431.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NCC1=CC(=C(C=C1)OC)OC(F)F)N2N=C(N=N2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)NCC1=CC(=C(C=C1)OC)OC(F)F)N2N=C(N=N2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.17689594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  18  8
12  11  3
17  19  8
17  20  8
19  22  8
20  23  8
21  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
6  8  8
6  9  8
8  18  8
9  10  8

$$$$