3841424
  -OEChem-05122420322D

 33 34  0     0  0  0  0  0  0999 V2000
    2.7712    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    2.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -3.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    2.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    1.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    3.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    3.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    2.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3841424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
278

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADADBmAQzEIbIAACqAiFSNACCAAMkgIAdyAEIBMiIIDKAnRGEIQh4gQIIiYcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethyl-N-(1-ethyltetrazol-5-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-N-(1-ethyl-5-tetrazolyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethyl-<I>N</I>-(1-ethyltetrazol-5-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-ethyl-N-(1-ethyltetrazol-5-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethyl-N-(1-ethyl-1,2,3,4-tetrazol-5-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-N-(1-ethyltetrazol-5-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15N5O/c1-3-9-5-7-10(8-6-9)11(18)13-12-14-15-16-17(12)4-2/h5-8H,3-4H2,1-2H3,(H,13,14,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
LKBPJZTZDPJOFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
245.12766012

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
245.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C(=O)NC2=NN=NN2CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C(=O)NC2=NN=NN2CC

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.12766012

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
12  14  8
2  15  8
2  4  8
4  6  8
5  15  8
5  6  8
7  11  8
7  12  8
9  13  8
9  14  8

$$$$