656250
  -OEChem-04192409422D

 51 53  0     0  0  0  0  0  0999 V2000
    6.6353   -0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493    0.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -0.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.6405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2171    0.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1957    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.5712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -1.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -0.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    2.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    0.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.6005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    3.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    3.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    2.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -3.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -3.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -2.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6908   -0.3013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4484   -0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3235   -0.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8023    0.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0678    0.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  8 40  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  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>
656250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAADAjhnwYz2LfMFACoAyfyfACCgC0lEqAJ2KG4fNiIbrrA/bmWMQhs1gPI6ae8yCCOAAAAQAAAACAAAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-[[2-[2-[2-(methylamino)-2-oxo-ethyl]benzimidazol-1-yl]acetyl]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-[2-[2-(methylamino)-2-oxoethyl]-1-benzimidazolyl]-1-oxoethyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-[[2-[2-[2-(methylamino)-2-oxoethyl]benzimidazol-1-yl]acetyl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-[[2-[2-[2-(methylamino)-2-oxoethyl]benzimidazol-1-yl]acetyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[2-[2-[2-(methylamino)-2-oxidanylidene-ethyl]benzimidazol-1-yl]ethanoylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-[2-[2-keto-2-(methylamino)ethyl]benzimidazol-1-yl]acetyl]amino]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N4O4/c1-3-29-21(28)14-7-6-8-15(11-14)23-20(27)13-25-17-10-5-4-9-16(17)24-18(25)12-19(26)22-2/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
OJADJSOQXJNTOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
394.16410520

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
394.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC(=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C2CC(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC(=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C2CC(=O)NC

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.16410520

> <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>
12  15  8
14  17  8
15  18  8
17  18  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  10  8
5  9  8
6  10  8
6  12  8
9  12  8
9  14  8

$$$$