62528
  -OEChem-05042416002D

 50 52  0     0  0  0  0  0  0999 V2000
    9.9939   -4.0355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0714    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    2.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5714    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7210    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2993    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530    4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -3.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    1.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201    0.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    1.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -0.3593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    0.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0092    1.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025    2.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954    3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598    2.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8886    3.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919    4.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423    3.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    4.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    4.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739   -2.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -0.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -3.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139   -2.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
62528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAIEAAAADArBHyQz0LccUAChAyZiZwCCgC0hF6Ap2CA4dpqIaKLB29GUJAhogALIyCcQgIAOBACAAAQAACAIAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(4-chlorophenyl)methyl]-5-nitro-benzimidazol-1-yl]-N,N-diethyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(4-chlorophenyl)methyl]-5-nitro-1-benzimidazolyl]-N,N-diethylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[(4-chlorophenyl)methyl]-5-nitrobenzimidazol-1-yl]-<I>N</I>,<I>N</I>-diethylethanamine

> <PUBCHEM_IUPAC_NAME>
2-[2-[(4-chlorophenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(4-chlorophenyl)methyl]-5-nitro-benzimidazol-1-yl]-N,N-diethyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-chlorobenzyl)-5-nitro-benzimidazol-1-yl]ethyl-diethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GPZLDQAEBHTMPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
386.1509537

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
386.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
66.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.1509537

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  16  8
12  17  8
16  22  8
17  21  8
18  23  8
18  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
4  10  8
4  11  8
6  10  8
6  12  8

$$$$