122023
  -OEChem-05062401512D

 54 55  0     0  0  0  0  0  0999 V2000
    5.5981    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -4.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -4.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -5.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.5186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    6.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.5874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -2.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.1279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    0.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -6.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    2.0453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    2.0453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    4.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    2.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    3.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    3.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    4.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    5.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    6.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    6.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  2 51  1  0  0  0  0
  3 25  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  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 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122023

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAYCAAADgShmwIzFoQCBgCqAqJyIAACCAIkIAAUqAEmCMgMJzaGtRqCeWCl4BUIuYeY7OzPIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2<I>H</I>-tetrazol-5-yl)heptoxy]phenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-ethyl-4-[6-methyl-6-(2H-1,2,3,4-tetrazol-5-yl)heptoxy]-2-oxidanyl-phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-ethyl-2-hydroxy-4-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N4O3/c1-5-14-11-15(13(2)24)16(25)12-17(14)26-10-8-6-7-9-19(3,4)18-20-22-23-21-18/h11-12,25H,5-10H2,1-4H3,(H,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WCGXJPFHTHQNJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
360.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=C(C=C1OCCCCCC(C)(C)C2=NNN=N2)O)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=C(C=C1OCCCCCC(C)(C)C2=NNN=N2)O)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
17  18  8
17  20  8
18  21  8
20  23  8
21  22  8
22  23  8
4  14  8
4  6  8
5  14  8
5  7  8
6  7  8

$$$$