1234
  -OEChem-10101305022D

 75 76  0     1  0  0  0  0  0999 V2000
    6.3301   -2.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0981    3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    2.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5981    0.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5179    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5981    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0981    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5981    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904   -0.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057    1.9946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155    1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    0.7734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807    1.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.4810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    1.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807    2.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    3.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5611    2.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2057    3.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    3.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2881    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2881    4.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9081    4.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0981    0.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7181    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0981    2.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1350    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9081    4.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0611    4.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 28  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4 30  1  0  0  0  0
  4 34  1  0  0  0  0
  5 33  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 16  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 21  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 50  1  0  0  0  0
 19 24  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 58  1  0  0  0  0
 27 32  2  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 33  2  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1234

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADwTBmAYyBoMABACQBiBCAAACCAAgIAAIiAAOiIgNpyKEsRuEMCIlwBWKqA+Q8P4PoAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

> <PUBCHEM_IUPAC_NAME>
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[homoveratryl(methyl)amino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)valeronitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
XQLWNAFCTODIRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
484.293722

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
484.6276

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

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

> <PUBCHEM_CACTVS_TPSA>
73.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.293722

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  17  8
12  18  8
17  21  8
18  20  8
20  23  8
21  23  8
25  26  8
25  27  8
26  30  8
27  32  8
30  33  8
32  33  8
8  10  3

$$$$