68144735
  -OEChem-05112407202D

 47 48  0     1  0  0  0  0  0999 V2000
    5.6720    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    3.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2187    2.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.8700    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.4040    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2700    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2406    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1785    4.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7798    2.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3353    3.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    9.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 47  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 20  2  3  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
68144735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHAIECAAADQLBGiQ9kJcMUAChAjBnZQACgC0xF6AJyAAYMoiIaCKBmxGUIAAogAKIiCcQgMAOgAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_NAME>
1-[2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2,5-bis(2-chlorophenyl)pent-4-enyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18Cl2N2.HNO3/c21-19-10-3-1-6-16(19)7-5-8-17(14-24-13-12-23-15-24)18-9-2-4-11-20(18)22;2-1(3)4/h1-7,9-13,15,17H,8,14H2;(H,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
HXXANKRUVKGKKZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
419.0803469

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19Cl2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C=CCC(CN2C=CN=C2)C3=CC=CC=C3Cl)Cl.[N+](=O)(O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C=CCC(CN2C=CN=C2)C3=CC=CC=C3Cl)Cl.[N+](=O)(O)[O-]

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.0803469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
13  20  1
14  18  8
15  19  8
16  22  8
18  21  8
19  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
6  16  8
6  17  8
7  17  8
7  22  8
9  11  3

$$$$