68143431
  -OEChem-05132405262D

 43 44  0     1  0  0  0  0  0999 V2000
    5.6720    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8527    4.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.3100    0.0000 N   0  3  0  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
    5.6720    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.0000    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
    5.6720    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.5000    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
    8.3746    5.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    4.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.5000    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
    9.3527    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0055    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8025    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138    5.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3125    3.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6049    6.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 43  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  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 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 22  1  0  0  0  0
 15 33  1  0  0  0  0
 16 23  2  0  0  0  0
 16 34  1  0  0  0  0
 17 24  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
68143431

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHAIECAAADQLBGiQ9kJcMUAChAjBnZQACgC0xF6AJyAAYMoiIaCKBmxGUIAAogAKIiCcQgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(4-chlorophenyl)-2-phenyl-propyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(4-chlorophenyl)-2-phenylpropyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(4-chlorophenyl)-2-phenylpropyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_NAME>
1-[3-(4-chlorophenyl)-2-phenylpropyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(4-chlorophenyl)-2-phenyl-propyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(4-chlorophenyl)-2-phenyl-propyl]imidazole;nitric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN2.HNO3/c19-18-8-6-15(7-9-18)12-17(13-21-11-10-20-14-21)16-4-2-1-3-5-16;2-1(3)4/h1-11,14,17H,12-13H2;(H,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
MDKBXLKOQCSQCM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
359.1036691

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
359.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CC2=CC=C(C=C2)Cl)CN3C=CN=C3.[N+](=O)(O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CC2=CC=C(C=C2)Cl)CN3C=CN=C3.[N+](=O)(O)[O-]

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.1036691

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  13  8
11  14  8
12  15  8
12  16  8
13  19  8
14  20  8
15  22  8
16  23  8
17  24  8
19  21  8
20  21  8
22  25  8
23  25  8
5  17  8
5  18  8
6  18  8
6  24  8
8  9  3

$$$$