55869458
  -OEChem-04162417352D

 58 59  0     0  0  0  0  0  0999 V2000
    9.7942    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    5.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    6.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    6.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 41  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  5 52  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 23  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 26  1  0  0  0  0
 20 28  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55869458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAThmAYyBoLABACIAiFSEACCCAAkIAAIiIGODMgMZjKEtTuWOSjk1hGIqYeYyMCO4AACAAAQAADAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[2-(4-butoxyphenyl)ethylamino]-2-oxo-ethyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[2-(4-butoxyphenyl)ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[2-(4-butoxyphenyl)ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[2-(4-butoxyphenyl)ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-(4-butoxyphenyl)ethylamino]-2-oxidanylidene-ethyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[2-(4-butoxyphenyl)ethylamino]-2-keto-ethyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O3/c1-4-5-14-28-21-10-7-19(8-11-21)12-13-24-22(26)16-25-23(27)20-9-6-17(2)18(3)15-20/h6-11,15H,4-5,12-14,16H2,1-3H3,(H,24,26)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
AORNSLOOKRTOSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
382.22564282

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=CC=C(C=C1)CCNC(=O)CNC(=O)C2=CC(=C(C=C2)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=CC=C(C=C1)CCNC(=O)CNC(=O)C2=CC(=C(C=C2)C)C

> <PUBCHEM_CACTVS_TPSA>
67.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.22564282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
13  16  8
14  15  8
14  16  8
17  20  8
17  22  8
18  22  8
18  24  8
20  26  8
24  26  8
7  12  8
7  13  8

$$$$