13493
  -OEChem-05032418492D

 57 59  0     0  0  0  0  0  0999 V2000
    9.9939   -3.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6383    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    2.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1383    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7210    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423    3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2993    3.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530    4.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -4.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    2.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    1.7043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201    1.2035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3133    1.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    0.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863    0.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0092    2.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6025    2.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598    3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8886    3.7378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919    4.5197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100    4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423    4.2759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8456    5.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    4.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739   -1.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039   -0.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839   -3.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6139   -1.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765   -3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863   -2.9919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570   -4.7785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8039   -5.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -4.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  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 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  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 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 21  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 22  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
13493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAEAAAADAzhnwYz1rccVAChAyZiZwCCiC0hMqAp2CA+fJqMbqLE+duWPCjswBPI6CeQwIAOIACAAAQAACBAAQAACAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PXDBZSCGSQSKST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
396.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

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

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

> <PUBCHEM_CACTVS_TPSA>
76.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  18  8
16  20  8
17  23  8
17  24  8
18  19  8
19  20  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

$$$$