51880867
  -OEChem-06191312202D

 46 49  0     1  0  0  0  0  0999 V2000
   14.5692    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    1.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -0.1012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0249    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1528   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898   -0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234    0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6263    0.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -0.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8068   -1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0468   -1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136   -1.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136   -0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -0.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    2.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -0.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    1.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  6  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51880867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHgAYAAAADCzBmwczHobABACqAiNyMACSCAIgoAAciKGujJgdZqKEsRu0MCpk3hGOqAew0BIOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-2-tetrazolyl]propanamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N5O3/c1-12-3-6-15(7-4-12)18-21-23-24(22-18)13(2)19(25)20-10-14-5-8-16-17(9-14)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,20,25)/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YPGNVWVHUNAURU-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
365.148789

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.38586

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NN(N=N2)C(C)C(=O)NCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NN(N=N2)[C@@H](C)C(=O)NCC3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.148789

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  14  8
11  17  8
13  14  8
13  16  8
16  18  8
17  18  8
20  22  8
20  23  8
22  25  8
23  26  8
24  25  8
24  26  8
5  6  8
5  7  8
6  19  8
7  8  8
8  19  8
9  15  6

$$$$