56193568
  -OEChem-04252408212D

 49 52  0     0  0  0  0  0  0999 V2000
   15.3067    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3067   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -0.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    1.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3605   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3605   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8903   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7658   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968    0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8998    0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609    0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3639    0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8308   -0.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0915   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2764   -1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -1.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5164   -1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3512   -1.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3512   -0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    2.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56193568

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
516

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHgAIAAAADATBmwczHocABACqAiNyMACSCAIgoAAciCEujJgdJrKEsRukMCpkzhGOqAe00BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(5-phenyltetrazol-2-yl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(5-phenyl-2-tetrazolyl)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-<I>N</I>-methyl-4-(5-phenyltetrazol-2-yl)butanamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(5-phenyltetrazol-2-yl)butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(5-phenyl-1,2,3,4-tetrazol-2-yl)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methyl-4-(5-phenyltetrazol-2-yl)-N-piperonyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N5O3/c1-24(13-15-9-10-17-18(12-15)28-14-27-17)19(26)8-5-11-25-22-20(21-23-25)16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CZZPSQFMLFKKTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
379.16443955

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC2=C(C=C1)OCO2)C(=O)CCCN3N=C(N=N3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC2=C(C=C1)OCO2)C(=O)CCCN3N=C(N=N3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.16443955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  15  8
12  17  8
15  16  8
16  19  8
17  20  8
19  20  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  6  8
5  7  8
6  22  8
7  8  8
8  22  8

$$$$