52782175
  -OEChem-04262414182D

 49 52  0     0  0  0  0  0  0999 V2000
    2.0000    0.0456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692   -0.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5692   -1.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    1.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -0.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    0.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    1.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    1.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1528   -0.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234    0.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6263    0.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694   -1.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283   -0.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253   -0.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540   -1.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569   -2.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -1.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7559   -2.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136   -1.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6136   -0.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -1.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    2.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    2.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    1.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52782175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB0AAAHwAIAAAADATBmw8zHocABACqAiNyMACSCAIgoAAciCCujJgdZqKEsRu0MCpkzhGOqAew0FIOIAADAAAAQABAAAYAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[5-(4-fluoro-3-methyl-phenyl)tetrazol-2-yl]acetamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[5-(4-fluoranyl-3-methyl-phenyl)-1,2,3,4-tetrazol-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethyl-2-[5-(4-fluoro-3-methyl-phenyl)tetrazol-2-yl]-N-piperonyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20FN5O3/c1-3-25(10-14-4-7-17-18(9-14)29-12-28-17)19(27)11-26-23-20(22-24-26)15-5-6-16(21)13(2)8-15/h4-9H,3,10-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MWLJJTDKVUNIEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
397.15501768

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20FN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)F)C

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.15501768

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  14  8
11  16  8
14  15  8
15  18  8
16  19  8
18  19  8
23  24  8
23  26  8
24  25  8
25  27  8
26  28  8
27  28  8
6  7  8
6  8  8
7  22  8
8  9  8
9  22  8

$$$$