16273614
  -OEChem-05072412532D

 57 60  0     0  0  0  0  0  0999 V2000
    3.4030    1.0503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309    2.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309    0.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5309   -1.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    2.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    1.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0309   -2.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5309    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0309    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0309    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5309   -3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364    4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5309   -3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0309   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559   -0.1492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559   -0.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1135    0.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4232    0.9289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9483   -1.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6385   -2.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5058   -0.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5058   -0.1492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    0.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1385    0.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135    2.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    2.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    4.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    3.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109   -3.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3643    3.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431    4.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1086    4.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209   -4.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1509   -3.1458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3409   -4.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  2  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 28  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 29  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16273614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgQQQAAACAjB1wQ/8bcMEAKoATd3dHDCgD0xEqAJ2Dk4dJiIaPLAmZGUIAxohgLIyCcUAAAAAAQAACAAACAACAAAQAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-2-[3-oxo-3-[4-(2-pyridyl)piperazin-1-yl]propyl]benzimidazole-5-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-2-[3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl]-5-benzimidazolesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzimidazole-5-sulfonamide

> <PUBCHEM_IUPAC_NAME>
1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzimidazole-5-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-2-[3-oxidanylidene-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzimidazole-5-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-2-[3-keto-3-[4-(2-pyridyl)piperazino]propyl]benzimidazole-5-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N6O3S/c1-2-27-18-7-6-16(31(22,29)30)15-17(18)24-20(27)8-9-21(28)26-13-11-25(12-14-26)19-5-3-4-10-23-19/h3-7,10,15H,2,8-9,11-14H2,1H3,(H2,22,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
GUPKLUZXZQLQAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
442.17870989

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N6O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1CCC(=O)N3CCN(CC3)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1CCC(=O)N3CCN(CC3)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.17870989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
19  25  8
20  21  8
20  23  8
21  24  8
23  27  8
24  26  8
25  29  8
26  27  8
29  31  8
30  31  8
7  18  8
7  20  8
8  18  8
8  21  8
9  19  8
9  30  8

$$$$