54966
  -OEChem-05102410022D

 90 91  0     1  0  0  0  0  0999 V2000
    2.2680   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5000   -3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0000   -3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -2.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -0.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -1.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -1.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    0.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174   -0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826   -0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    0.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077   -1.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -1.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3923   -0.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174   -2.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826   -2.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923   -1.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9174   -3.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077   -3.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0826   -2.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4631   -4.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3100   -4.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5369   -3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9501    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  2 38  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7 10  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 12  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 13  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 17  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 17 20  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 23  1  0  0  0  0
 18 59  1  0  0  0  0
 19 24  2  0  0  0  0
 19 60  1  0  0  0  0
 20 22  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 26  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 27  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 28  2  0  0  0  0
 24 28  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 30  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 29  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 29 31  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 35  1  0  0  0  0
 32 81  1  0  0  0  0
 33 36  2  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
631

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
21

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADgTBmAYyBoMABACQBiBCAAACCAAgIAAIiAAOCIgMpiKEsRuEMCAkwBGIqA+Q0PIPgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methyl-amino]propyl]tetradecanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]tetradecanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]tetradecanenitrile

> <PUBCHEM_IUPAC_NAME>
2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]tetradecanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methyl-amino]propyl]tetradecanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-methoxyphenyl)-2-[3-[2-(3-methoxyphenyl)ethyl-methyl-amino]propyl]myristonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35,31-19-16-21-33(28-31)38-4)24-17-25-36(2)26-22-30-18-15-20-32(27-30)37-3/h15-16,18-21,27-28H,5-14,17,22-26H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
PHFDAOXXIZOUIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.4

> <PUBCHEM_EXACT_MASS>
520.40287891

> <PUBCHEM_MOLECULAR_FORMULA>
C34H52N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
520.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=CC=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=CC=C2)OC

> <PUBCHEM_CACTVS_TPSA>
45.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.40287891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  18  8
11  19  8
18  23  8
19  24  8
23  28  8
24  28  8
30  32  8
30  33  8
32  35  8
33  36  8
35  37  8
36  37  8
5  6  3

$$$$