68144484
  -OEChem-05092407532D

 42 42  0     1  0  0  0  0  0999 V2000
    0.5369    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    9.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    9.6569    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5234    8.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837    3.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    9.1569    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9146    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    5.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    6.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    4.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264    9.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 42  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
68144484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAIECAAADQLBGiQ/kJcMUAChAjBnZQACgC0xF6AJyAAYMoiIaCKBmxGUIAAogAKIiCcQgMAOgAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(2-chlorophenyl)-4-methyl-pentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(2-chlorophenyl)-4-methylpentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(2-chlorophenyl)-4-methylpentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_NAME>
1-[2-(2-chlorophenyl)-4-methylpentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(2-chlorophenyl)-4-methyl-pentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(2-chlorophenyl)-4-methyl-pentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19ClN2.HNO3/c1-12(2)9-13(10-18-8-7-17-11-18)14-5-3-4-6-15(14)16;2-1(3)4/h3-8,11-13H,9-10H2,1-2H3;(H,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
LXXMVXLBPABMSU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
325.1193192

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
325.79

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(CN1C=CN=C1)C2=CC=CC=C2Cl.[N+](=O)(O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(CN1C=CN=C1)C2=CC=CC=C2Cl.[N+](=O)(O)[O-]

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.1193192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
15  19  8
16  20  8
17  22  8
19  21  8
20  21  8
5  17  8
5  18  8
6  18  8
6  22  8
8  9  3

$$$$