3179836
  -OEChem-04192423462D

 66 70  0     1  0  0  0  0  0999 V2000
    5.3147    1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4571    3.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4571    1.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -0.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898   -0.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808   -1.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.3874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1808    4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0407    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    2.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    3.8311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    3.6586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    1.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    3.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    1.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    4.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    4.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    5.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    4.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    3.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5143    3.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    1.9701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    1.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    4.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419    1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    0.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016    1.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016    2.8022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163   -2.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641   -4.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280   -4.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652   -4.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -4.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 46  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 24 27  2  0  0  0  0
 24 56  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 60  1  0  0  0  0
 32 35  2  0  0  0  0
 32 61  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3179836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAeJEAAAwYAAAAAAAAEgB0AAAHgAYAAAADCzBmwczHofABACqAiNyMACSCAIgoAAciKGujJgdZqKEsTu0MCpk3hGOqAew0BIOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(p-tolyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-<I>N</I>-cyclopentylpropanamide

> <PUBCHEM_IUPAC_NAME>
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)-1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-cyclopentyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclopentyl-2-[piperonyl-[2-[5-(p-tolyl)tetrazol-2-yl]acetyl]amino]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30N6O4/c1-17-7-10-20(11-8-17)25-28-30-32(29-25)15-24(33)31(18(2)26(34)27-21-5-3-4-6-21)14-19-9-12-22-23(13-19)36-16-35-22/h7-13,18,21H,3-6,14-16H2,1-2H3,(H,27,34)

> <PUBCHEM_IUPAC_INCHIKEY>
JQQGIAGRDVHAIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
490.23285346

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
490.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)C(C)C(=O)NC5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)C(C)C(=O)NC5CCCC5

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.23285346

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  29  8
17  18  3
21  23  8
21  24  8
23  25  8
24  27  8
25  26  8
26  27  8
30  31  8
30  32  8
31  34  8
32  35  8
33  34  8
33  35  8
7  8  8
7  9  8
8  29  8
9  10  8

$$$$