12391232
  -OEChem-04192423222D

 43 44  0     1  0  0  0  0  0999 V2000
    5.1350    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.1200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6818    2.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.1200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5127    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7036    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6416    4.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2429    2.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7984    3.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 43  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 25  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 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 17 33  1  0  0  0  0
 18 25  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
12391232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHAIECAAADQLBGiQ9kJcMUAChAjBnZQACgC0xF6AJyAAYMoiIaCKBmxGUIAAogAKIiCcQgMAOgAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2,3-bis(2-chlorophenyl)propyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2,3-bis(2-chlorophenyl)propyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2,3-bis(2-chlorophenyl)propyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_NAME>
1-[2,3-bis(2-chlorophenyl)propyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,3-bis(2-chlorophenyl)propyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2,3-bis(2-chlorophenyl)propyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16Cl2N2.HNO3/c19-17-7-3-1-5-14(17)11-15(12-22-10-9-21-13-22)16-6-2-4-8-18(16)20;2-1(3)4/h1-10,13,15H,11-12H2;(H,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
SBDCLMYGAJNZCE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
393.0646968

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17Cl2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
394.2

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

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

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.0646968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  14  8
12  15  8
13  16  8
13  17  8
14  20  8
15  21  8
16  23  8
17  24  8
18  25  8
20  22  8
21  22  8
23  26  8
24  26  8
6  18  8
6  19  8
7  19  8
7  25  8
9  10  3

$$$$