60207685
  -OEChem-04242419062D

 54 55  0     0  0  0  0  0  0999 V2000
    6.0010   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  6 18  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  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 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60207685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAzhmAYyxoLABACIAiVSUACCCAAlIgAIiIEOfMgMZjbEtZuWOWjm9hHI6YeYyCCOAAAAAAAIACAAAAAAABAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[6-(2-aminoanilino)-6-oxo-hexyl]-2-ethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-(2-aminoanilino)-6-oxohexyl]-2-ethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[6-(2-aminoanilino)-6-oxohexyl]-2-ethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[6-(2-aminoanilino)-6-oxohexyl]-2-ethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[6-[(2-aminophenyl)amino]-6-oxidanylidene-hexyl]-2-ethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-(2-aminoanilino)-6-keto-hexyl]-2-ethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O3/c1-2-27-19-13-8-5-10-16(19)21(26)23-15-9-3-4-14-20(25)24-18-12-7-6-11-17(18)22/h5-8,10-13H,2-4,9,14-15,22H2,1H3,(H,23,26)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PMCFEYQREKJMPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
369.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1C(=O)NCCCCCC(=O)NC2=CC=CC=C2N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1C(=O)NCCCCCC(=O)NC2=CC=CC=C2N

> <PUBCHEM_CACTVS_TPSA>
93.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.20524173

> <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
15  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  24  8
20  23  8
21  23  8
22  25  8
24  25  8

$$$$