3179721
  -OEChem-05191301372D

 60 64  0     0  0  0  0  0  0999 V2000
    2.0000    1.6683    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    2.9945    1.7728    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 35  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 45  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 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  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 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  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 57  1  0  0  0  0
 32 34  2  0  0  0  0
 32 58  1  0  0  0  0
 33 35  2  0  0  0  0
 33 59  1  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3179721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAAAAAeJEAAAwYAAAAAAAAEgB0AAAHwAYAAAADCzBmw8xHofABACqAiNyMACSCAIgoAAciKCujJgdZqKEsTu0MCpk3hGOqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25FN6O4/c25-18-8-6-17(7-9-18)24-27-29-31(28-24)14-23(33)30(13-22(32)26-19-3-1-2-4-19)12-16-5-10-20-21(11-16)35-15-34-20/h5-11,19H,1-4,12-15H2,(H,26,32)

> <PUBCHEM_IUPAC_INCHIKEY>
YBGZNCJMSNWFNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
480.192132

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25FN6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
480.491503

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)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(C1)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>
480.192132

> <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>
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

$$$$