1153880
  -OEChem-05062405272D

 63 67  0     0  0  0  0  0  0999 V2000
    2.0000    1.8171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    2.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692    1.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692    0.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    1.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    1.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    1.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    2.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    3.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1528    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    2.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9637   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593   -0.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -0.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388   -3.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374   -2.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827   -1.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842   -1.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1622   -3.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9593   -3.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842   -2.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827   -3.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8298   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    0.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234    2.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6263    2.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253    0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540    0.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -0.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136    0.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136    1.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    3.5061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    0.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.3367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 18  2  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 48  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  2  0  0  0  0
 33 61  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1153880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAAAAAWJAAAAwYMAAAAAAAEgB0AAAHwAYAAAADCzBmw8xHofABACqAiNyMACSCAIgoAAciKCujJgdZqKEsTu0MCpk3hGOqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-ethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-2-tetrazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-<I>N</I>-[2-(cyclohexylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxidanylidene-ethyl]-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(cyclohexylamino)-2-keto-ethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-piperonyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27FN6O4/c26-19-9-7-18(8-10-19)25-28-30-32(29-25)15-24(34)31(14-23(33)27-20-4-2-1-3-5-20)13-17-6-11-21-22(12-17)36-16-35-21/h6-12,20H,1-5,13-16H2,(H,27,33)

> <PUBCHEM_IUPAC_INCHIKEY>
HVSWWWGNXWJOSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
494.20778153

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27FN6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
494.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.20778153

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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
11  30  8
22  24  8
22  25  8
24  26  8
25  28  8
26  27  8
27  28  8
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
8  10  8
8  9  8
9  30  8

$$$$