12343399
  -OEChem-04192415432D

 42 42  0     1  0  0  0  0  0999 V2000
    5.6720    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5202    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700    7.0388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.0202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4040    4.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5380    4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2700    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790    6.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610    6.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700    7.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    5.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    5.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1344    7.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 42  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  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
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 23  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
12343399

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAIECAAADQLBGiQ/kJcMUAChAjBnZQACgC0xF6AJyAAYMoiIaCKBmxGUIAAogAKIiCcQgMAOhAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(2,4-dichlorophenyl)-3-methyl-pentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(2,4-dichlorophenyl)-3-methylpentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(2,4-dichlorophenyl)-3-methylpentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_NAME>
1-[2-(2,4-dichlorophenyl)-3-methylpentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(2,4-dichlorophenyl)-3-methyl-pentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(2,4-dichlorophenyl)-3-methyl-pentyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18Cl2N2.HNO3/c1-3-11(2)14(9-19-7-6-18-10-19)13-5-4-12(16)8-15(13)17;2-1(3)4/h4-8,10-11,14H,3,9H2,1-2H3;(H,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
UVGWSVQXSSJYQW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
359.0803469

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19Cl2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
360.2

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

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

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.0803469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  14  3
13  16  8
13  17  8
16  20  8
17  21  8
18  23  8
20  22  8
21  22  8
6  18  8
6  19  8
7  19  8
7  23  8
9  11  3

$$$$