2947809
  -OEChem-05082422122D

 48 51  0     0  0  0  0  0  0999 V2000
    6.2619    2.7671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.7671    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7619    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.7671    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6783    3.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -3.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -2.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -1.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368   -1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   -0.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -0.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -3.6936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -4.4711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -4.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -3.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    4.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 44  1  0  0  0  0
  8 21  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
2947809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHAQUAAAACAjBVgQz0bfZ0AihASRiZwCC0i3hGrApmTw4dJqIaKLgmZGUIAxokALIyCcQAAAAAACAACAAASAAAQAAQAACQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[5-(4-ethylpiperazin-1-yl)-2-nitro-phenyl]sulfanyl-1H-benzimidazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[5-(4-ethyl-1-piperazinyl)-2-nitrophenyl]thio]-1H-benzimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1<I>H</I>-benzimidazole

> <PUBCHEM_IUPAC_NAME>
2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]sulfanyl-1H-benzimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-(4-ethylpiperazin-1-yl)-2-nitro-phenyl]sulfanyl-1H-benzimidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[5-(4-ethylpiperazino)-2-nitro-phenyl]thio]-1H-benzimidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5O2S/c1-2-22-9-11-23(12-10-22)14-7-8-17(24(25)26)18(13-14)27-19-20-15-5-3-4-6-16(15)21-19/h3-8,13H,2,9-12H2,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
IUEQXWALPVLROR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
383.14159610

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])SC3=NC4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])SC3=NC4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.14159610

> <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>
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  21  8
7  22  8
8  21  8
8  23  8

$$$$