3179722
  -OEChem-05241307082D

 64 68  0     0  0  0  0  0  0999 V2000
    9.0146    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1569    1.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1569   -0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2350    1.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    2.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    2.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100   -2.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4319   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319   -2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4787    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2107    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2107    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821   -1.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -0.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994   -0.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9748   -3.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300   -2.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655   -3.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1235   -3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170   -1.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -2.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9587   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3572    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0112    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2141    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4131    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9417   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2014    0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2014    1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    0.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    3.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    0.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    3.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    2.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  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 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 46  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 29  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 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  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
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  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 33  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  2  0  0  0  0
 32 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3179722

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
745

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAeJEAAAwYAAAAAAAAEgB0AAAHgAYAAAADCzBmwczHofABACqAiNyMACSCAIgoAAciKCujJgdZqKEsTu0MCpk3hGOqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N6O5/c1-34-20-9-7-18(8-10-20)25-27-29-31(28-25)15-24(33)30(14-23(32)26-19-4-2-3-5-19)13-17-6-11-21-22(12-17)36-16-35-21/h6-12,19H,2-5,13-16H2,1H3,(H,26,32)

> <PUBCHEM_IUPAC_INCHIKEY>
VUVQLHAONZEXSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
492.212118

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
492.52702

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)CC(=O)NC5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)CC(=O)NC5CCCC5

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.212118

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  29  8
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  33  8
32  34  8
33  35  8
34  35  8
8  10  8
8  9  8
9  29  8

$$$$