56334530
  -OEChem-04252410512D

 53 54  0     0  0  0  0  0  0999 V2000
    8.0622    4.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988    5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    4.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742    4.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3978    3.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2094    3.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8340    5.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    5.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7918    4.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8785    4.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4433    5.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853    5.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    2.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 41  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  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 12  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
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56334530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAHgAQAAAADQThmAYyBoLABACIAiFSEACCCAAkIAAIiIGODMgMZjaEtTuWOWjm9hGIqYeYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[2-(cyclopentanecarbonylamino)ethylamino]-2-oxo-ethyl]-2-ethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[2-[[cyclopentyl(oxo)methyl]amino]ethylamino]-2-oxoethyl]-2-ethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[2-(cyclopentanecarbonylamino)ethylamino]-2-oxoethyl]-2-ethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[2-(cyclopentanecarbonylamino)ethylamino]-2-oxoethyl]-2-ethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-(cyclopentylcarbonylamino)ethylamino]-2-oxidanylidene-ethyl]-2-ethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[2-(cyclopentanecarbonylamino)ethylamino]-2-keto-ethyl]-2-ethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N3O4/c1-2-26-16-10-6-5-9-15(16)19(25)22-13-17(23)20-11-12-21-18(24)14-7-3-4-8-14/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3,(H,20,23)(H,21,24)(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
AINSNISYWJQFGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
361.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1C(=O)NCC(=O)NCCNC(=O)C2CCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1C(=O)NCC(=O)NCCNC(=O)C2CCCC2

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$