68143319
  -OEChem-04162401112D

 43 44  0     1  0  0  0  0  0999 V2000
    7.5837    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    8.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5837    4.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4497    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    4.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9867    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8527    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079    2.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    5.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9867    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8527    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168    2.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 26  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  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  2  0  0  0  0
 15 33  1  0  0  0  0
 16 23  1  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 25  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
68143319

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHAIECAAADQLBGiQ9kJcMUAChAjBnZQACgC0xF6AJyAAYMoiIaCKBmxGUIAAogAKIiCcQgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
QQONQVXITUYIKR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
393.0646968

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17Cl2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
394.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(CN2C=CN=C2)C3=CC=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(CN2C=CN=C2)C3=CC=C(C=C3)Cl)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

$$$$