3179720
  -OEChem-04182421212D

 63 67  0     0  0  0  0  0  0999 V2000
    8.4268    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692    1.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692   -0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    1.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    2.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    2.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -2.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441   -2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1528    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468   -2.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8232   -0.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116   -0.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -3.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9423   -2.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -1.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425   -2.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -3.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5357   -3.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8298   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6263    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136    0.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136    1.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    3.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    0.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 45  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
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 21 51  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 58  1  0  0  0  0
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 32 34  1  0  0  0  0
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 35 62  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
3179720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
727

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAeJEAAAwYAAAAAAAAEgB0AAAHgAYAAAADCzBmwczHofABACqAiNyMACSCAIgoAAciKCujJgdZqKEsTu0MCpk3hGOqAew0BIOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N6O4/c1-17-6-9-19(10-7-17)25-27-29-31(28-25)15-24(33)30(14-23(32)26-20-4-2-3-5-20)13-18-8-11-21-22(12-18)35-16-34-21/h6-12,20H,2-5,13-16H2,1H3,(H,26,32)

> <PUBCHEM_IUPAC_INCHIKEY>
YZYDHTVSOQSLNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
476.21720340

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
476.5

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

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

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.21720340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  28  8
20  22  8
20  23  8
22  24  8
23  26  8
24  25  8
25  26  8
29  30  8
29  31  8
30  33  8
31  34  8
32  33  8
32  34  8
7  8  8
7  9  8
8  28  8
9  10  8

$$$$