70111638
  -OEChem-05082404052D

 51 54  0     0  0  0  0  0  0999 V2000
    6.8529    2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.8502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.6935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -5.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.9987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    3.9602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314    3.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663   -0.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -0.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    0.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -0.4989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -1.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    3.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -2.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7488    4.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273    4.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    4.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    5.4624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775    6.2443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956    5.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  2  0  0  0  0
  6 17  2  0  0  0  0
  6 27  1  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 20  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 25  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70111638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAQAAAADAjBngQ/8LfMEACoAzd3dACCgC01EqAJ2KE4dNiIaPLA3dGUJQholgLIyacYiMCOAAACAAAAACAAAAQAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-ethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[[4-(1-benzimidazolyl)-2-pyrimidinyl]amino]ethyl]-N-ethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-<I>N</I>-ethylbenzamide

> <PUBCHEM_IUPAC_NAME>
3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-ethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-ethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-N-ethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N6O/c1-2-23-21(29)17-7-5-6-16(14-17)10-12-24-22-25-13-11-20(27-22)28-15-26-18-8-3-4-9-19(18)28/h3-9,11,13-15H,2,10,12H2,1H3,(H,23,29)(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KMDPQBUCXNSGJB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
386.18550935

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1=CC=CC(=C1)CCNC2=NC=CC(=N2)N3C=NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)C1=CC=CC(=C1)CCNC2=NC=CC(=N2)N3C=NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
84.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.18550935

> <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>
10  12  8
10  16  8
11  13  8
11  19  8
12  15  8
13  22  8
14  23  8
15  20  8
16  21  8
19  25  8
2  11  8
2  18  8
20  21  8
22  26  8
23  27  8
25  26  8
4  14  8
4  17  8
5  13  8
5  18  8
6  17  8
6  27  8

$$$$