69096433
  -OEChem-05132414332D

 72 73  0     0  0  0  0  0  0999 V2000
    9.7942    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    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
    9.7942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 32  1  0  0  0  0
  3 34  1  0  0  0  0
  4 31  2  0  0  0  0
  5 32  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 49  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 23  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 26  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  2  0  0  0  0
 18 28  1  0  0  0  0
 19 25  2  0  0  0  0
 19 53  1  0  0  0  0
 20 22  2  0  0  0  0
 20 54  1  0  0  0  0
 21 31  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 29  1  0  0  0  0
 24 32  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 28 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  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
M  END
> <PUBCHEM_COMPOUND_CID>
69096433

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAzBmAYyzoLABACIAiTSSACCCAAlIgAIiIEObMgMJjrEtZuGOajm0BHI6cf+7LzOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-[3-(2-methoxy-2-oxo-ethyl)-4-(pentylamino)phenoxy]-2-(pentylamino)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[3-(2-methoxy-2-oxoethyl)-4-(pentylamino)phenoxy]-2-(pentylamino)benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-[3-(2-methoxy-2-oxoethyl)-4-(pentylamino)phenoxy]-2-(pentylamino)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 5-[3-(2-methoxy-2-oxoethyl)-4-(pentylamino)phenoxy]-2-(pentylamino)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-[3-(2-methoxy-2-oxidanylidene-ethyl)-4-(pentylamino)phenoxy]-2-(pentylamino)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(amylamino)-5-[4-(amylamino)-3-(2-keto-2-methoxy-ethyl)phenoxy]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H38N2O5/c1-5-7-9-15-28-24-13-11-21(17-20(24)18-26(30)32-3)34-22-12-14-25(29-16-10-8-6-2)23(19-22)27(31)33-4/h11-14,17,19,28-29H,5-10,15-16,18H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NABUSUCDJBNPSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
470.27807232

> <PUBCHEM_MOLECULAR_FORMULA>
C27H38N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
470.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCNC1=C(C=C(C=C1)OC2=CC(=C(C=C2)NCCCCC)C(=O)OC)CC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCNC1=C(C=C(C=C1)OC2=CC(=C(C=C2)NCCCCC)C(=O)OC)CC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.27807232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
15  17  8
15  19  8
17  20  8
18  24  8
18  28  8
19  25  8
20  22  8
22  25  8
24  29  8
27  29  8
27  30  8
28  30  8

$$$$