9887704
  -OEChem-05072409312D

 69 69  0     1  0  0  0  0  0999 V2000
    4.5981    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9407   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -7.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -6.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 66  1  0  0  0  0
  3 16  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 48  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 13 18  1  0  0  0  0
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 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
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 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 27 28  2  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9887704

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoLABgCIAiFSEACCCAAgIAAIiIEOjIgPNjKEsRuGOCrm1hGbqAe42JKOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methoxy-phenyl]methyl]nonanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]methyl]nonanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]methyl]nonanamide

> <PUBCHEM_IUPAC_NAME>
N-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenyl]methyl]nonanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[3-methoxy-4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]methyl]nonanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methoxy-benzyl]pelargonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H40N2O4/c1-5-6-7-8-9-10-11-23(27)25-15-19-12-13-21(22(14-19)28-4)29-17-20(26)16-24-18(2)3/h12-14,18,20,24,26H,5-11,15-17H2,1-4H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
REOKPCLNKKXKDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
408.29880776

> <PUBCHEM_MOLECULAR_FORMULA>
C23H40N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
408.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(=O)NCC1=CC(=C(C=C1)OCC(CNC(C)C)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(=O)NCC1=CC(=C(C=C1)OCC(CNC(C)C)O)OC

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.29880776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  2  3
21  25  8
21  27  8
24  26  8
24  28  8
25  26  8
27  28  8

$$$$