70649952
  -OEChem-05132412132D

 60 61  0     0  0  0  0  0  0999 V2000
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 26  2  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 31  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  8 53  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 21 28  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 54  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
70649952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADQyhmAIyzoLQRACJAiXSWwCCCAAlIgAoiAEHbMoOJjLEtZuHOSjk1FHY6Yf62TOeCAABAAAAEAAQAAIAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-isobutoxy-4-[(3-isobutoxy-4-nitro-benzoyl)amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-methylpropoxy)-4-[[[3-(2-methylpropoxy)-4-nitrophenyl]-oxomethyl]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)-4-nitro-phenyl]carbonylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-isobutoxy-4-[(3-isobutoxy-4-nitro-benzoyl)amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O7/c1-14(2)12-31-20-11-17(23(27)30-5)6-8-18(20)24-22(26)16-7-9-19(25(28)29)21(10-16)32-13-15(3)4/h6-11,14-15H,12-13H2,1-5H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ILJVPKAGGUAOAT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
444.18965124

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
444.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC1=C(C=CC(=C1)C(=O)OC)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OCC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC1=C(C=CC(=C1)C(=O)OC)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OCC(C)C

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.18965124

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
18  19  8
18  23  8
19  25  8
20  22  8
20  24  8
21  22  8
21  28  8
23  27  8
24  29  8
25  30  8
27  30  8
28  29  8

$$$$