645076
  -OEChem-04262410122D

 36 37  0     0  0  0  0  0  0999 V2000
    4.5411   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -3.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -3.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950    4.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    5.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    4.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    2.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950    3.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    4.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    4.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550    3.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    2.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    2.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    0.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -4.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612   -4.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -4.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADgCBmAQzEIbAAACqAiFSMACSAAIkgAANiAEABMiIIDKAnRGEIQhwgQIIiYcYiMCPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-tert-butyl-N-(2-methyltetrazol-5-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-tert-butyl-N-(2-methyl-5-tetrazolyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>tert</I>-butyl-<I>N</I>-(2-methyltetrazol-5-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-tert-butyl-N-(2-methyltetrazol-5-yl)benzamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-tert-butyl-N-(2-methyltetrazol-5-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17N5O/c1-13(2,3)10-7-5-9(6-8-10)11(19)14-12-15-17-18(4)16-12/h5-8H,1-4H3,(H,14,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
AYPFQTLKOBNBFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
259.14331018

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
259.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=NN(N=N2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=NN(N=N2)C

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.14331018

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  14  8
13  15  8
14  16  8
15  16  8
3  4  8
3  6  8
4  18  8
5  18  8
5  6  8
8  12  8
8  13  8

$$$$