58597805
  -OEChem-05102401172D

 71 72  0     1  0  0  0  0  0999 V2000
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  2  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
    9.7942    2.7500    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
   10.6603    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    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
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    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
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    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
    6.3301   -0.2500    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
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6592    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -5.7869    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
    4.9081   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  5  3  1  1  0  0  0
  3 11  1  0  0  0  0
  3 38  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 23  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 46  1  0  0  0  0
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 14 50  1  0  0  0  0
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 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  2  0  0  0  0
 20 21  2  0  0  0  0
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 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
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 23 58  1  0  0  0  0
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 23 60  1  0  0  0  0
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 24 61  1  0  0  0  0
 25 29  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  2  0  0  0  0
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 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58597805

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADSzhmAYyBoPABACIAiFSEACCCAAkIAAIiIEMDMgMZjKEtRuWOSjk1hGIqYeYyPCOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1R)-1-[(dimethylamino)methyl]-3-methyl-butyl]-3-(2-ethoxy-3-isobutyl-phenyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]-3-[2-ethoxy-3-(2-methylpropyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>)-1-(dimethylamino)-4-methylpentan-2-yl]-3-[2-ethoxy-3-(2-methylpropyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]-3-[2-ethoxy-3-(2-methylpropyl)phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R)-1-(dimethylamino)-4-methyl-pentan-2-yl]-3-[2-ethoxy-3-(2-methylpropyl)phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1R)-1-[(dimethylamino)methyl]-3-methyl-butyl]-3-(2-ethoxy-3-isobutyl-phenyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H40N2O2/c1-8-31-26-22(15-19(2)3)12-10-14-25(26)21-11-9-13-23(17-21)27(30)28-24(16-20(4)5)18-29(6)7/h9-14,17,19-20,24H,8,15-16,18H2,1-7H3,(H,28,30)/t24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CSZVPVOQXBQEMY-XMMPIXPASA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
424.308978523

> <PUBCHEM_MOLECULAR_FORMULA>
C27H40N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
424.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC=C1C2=CC(=CC=C2)C(=O)NC(CC(C)C)CN(C)C)CC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC=C1C2=CC(=CC=C2)C(=O)N[C@H](CC(C)C)CN(C)C)CC(C)C

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.308978523

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
16  19  8
16  24  8
17  21  8
17  25  8
18  19  8
18  26  8
20  21  8
20  27  8
24  28  8
25  29  8
26  28  8
27  29  8
5  3  5

$$$$