10142068
  -OEChem-05092405072D

 67 69  0     0  0  0  0  0  0999 V2000
   10.6603   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4400    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3195   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  2 35  1  0  0  0  0
  3 26  2  0  0  0  0
  4 37  1  0  0  0  0
  4 67  1  0  0  0  0
  5 37  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 26  1  0  0  0  0
  8 30  1  0  0  0  0
  8 60  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  1  0  0  0  0
 22 54  1  0  0  0  0
 23 28  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 36  2  0  0  0  0
 32 62  1  0  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 36  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
10142068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAUCAAADAyhmAIyzoLQRgCJAiXSWwCCCAAlIgAoiAEG7MoNJjrEtZuGearm1BHK+ce8yPCOIACBQAACQABAAQKAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]propanoylamino]-2-nitro-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]-1-oxopropyl]amino]-2-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]propanoylamino]-2-nitrobenzoic acid

> <PUBCHEM_IUPAC_NAME>
5-[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]propanoylamino]-2-nitrobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]propanoylamino]-2-nitro-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[3-[3-methoxy-4-(5-phenylpentoxy)phenyl]propanoylamino]-2-nitro-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H30N2O7/c1-36-26-18-21(11-15-25(26)37-17-7-3-6-10-20-8-4-2-5-9-20)12-16-27(31)29-22-13-14-24(30(34)35)23(19-22)28(32)33/h2,4-5,8-9,11,13-15,18-19H,3,6-7,10,12,16-17H2,1H3,(H,29,31)(H,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
NUAVXBDWSJTEAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
506.20530130

> <PUBCHEM_MOLECULAR_FORMULA>
C28H30N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
506.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CCC(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)OCCCCCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CCC(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)OCCCCCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.20530130

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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  22  8
15  23  8
17  21  8
17  24  8
18  20  8
18  25  8
20  21  8
22  27  8
23  28  8
24  25  8
27  29  8
28  29  8
30  31  8
30  32  8
31  33  8
32  36  8
33  34  8
34  36  8

$$$$