70348593
  -OEChem-05112422392D

 63 62  0     0  0  0  0  0  0999 V2000
    8.9251    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    7.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8348    8.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    8.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3348   10.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9688    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    5.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9688    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    6.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8348    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    7.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258    9.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271    7.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6438    9.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3348   10.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641    4.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    4.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1808    5.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    6.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    4.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    4.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8907    6.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4922    5.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    6.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    5.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7568    7.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    7.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981    2.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3148    4.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7134    4.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    5.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287    6.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0469    7.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4454    7.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    3.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    2.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247    4.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    4.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6168    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    7.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4362    9.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    7.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2335    9.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    9.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9704   10.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  4 24  1  0  0  0  0
  5 23  2  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
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 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
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 17 19  1  0  0  0  0
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 19 53  1  0  0  0  0
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 20 24  2  0  0  0  0
 20 56  1  0  0  0  0
 21 25  2  0  0  0  0
 21 57  1  0  0  0  0
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 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70348593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
104

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAB4AAAHAAACAAACADBAgQvkBcMEACgABAnZAAAgC0REqAJQAAYMACASAIAiAAUAAAIAAKAACEQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-heptylimidazole;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
1-heptylimidazole;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-heptylimidazole;hydrate

> <PUBCHEM_IUPAC_NAME>
1-heptylimidazole;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-heptylimidazole;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-heptylimidazole;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C10H18N2.H2O/c2*1-2-3-4-5-6-8-12-9-7-11-10-12;/h2*7,9-10H,2-6,8H2,1H3;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
BMKOLWXNLRNONX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
350.30456185

> <PUBCHEM_MOLECULAR_FORMULA>
C20H38N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
350.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCN1C=CN=C1.CCCCCCCN1C=CN=C1.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCN1C=CN=C1.CCCCCCCN1C=CN=C1.O

> <PUBCHEM_CACTVS_TPSA>
36.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.30456185

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  20  8
2  22  8
20  24  8
21  25  8
3  21  8
3  23  8
4  22  8
4  24  8
5  23  8
5  25  8

$$$$