54755855
  -OEChem-05052402172D

 55 56  0     0  0  0  0  0  0999 V2000
    5.4641   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 21  2  0  0  0  0
  4 30  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 22  1  0  0  0  0
  9 30  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 24  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 38  1  0  0  0  0
 19 40  1  0  0  0  0
 20 26  2  0  0  0  0
 20 41  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 23 30  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
54755855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADByhmAIyxoLQRACJAiVSUwCCCAAlIgAoiAEHbMoOJjLEtZuHOSjk1FHY6Ye6yRCeCAABAAAAEAAQAAIAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-butoxy-4-[(3-isopropoxy-4-nitro-benzoyl)amino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-butoxy-4-[[(4-nitro-3-propan-2-yloxyphenyl)-oxomethyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-butoxy-4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]benzamide

> <PUBCHEM_IUPAC_NAME>
3-butoxy-4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-butoxy-4-[(4-nitro-3-propan-2-yloxy-phenyl)carbonylamino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-butoxy-4-[(3-isopropoxy-4-nitro-benzoyl)amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N3O6/c1-4-5-10-29-18-11-14(20(22)25)6-8-16(18)23-21(26)15-7-9-17(24(27)28)19(12-15)30-13(2)3/h6-9,11-13H,4-5,10H2,1-3H3,(H2,22,25)(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UKAULRCVXUZSRD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
415.17433553

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
415.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=C(C=CC(=C1)C(=O)N)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=C(C=CC(=C1)C(=O)N)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OC(C)C

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.17433553

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  14  8
13  18  8
14  20  8
16  19  8
16  25  8
17  19  8
17  22  8
18  23  8
20  26  8
22  27  8
23  26  8
25  27  8

$$$$