70649953
  -OEChem-05052414262D

 58 59  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
   11.5263    3.5600    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
   10.6603    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.0600    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
    8.9282    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    2.0600    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
    8.0622    3.5600    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   -1.4400    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
   13.2583    3.5600    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
    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
   11.9248    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    4.0350    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
   10.2617    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    2.5850    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
    6.6592    0.3700    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
    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
   13.5683    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    4.0969    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
    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 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 23  2  0  0  0  0
  4 31  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  1  0  0  0  0
  9 31  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 26  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 27  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 19 28  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 30  1  0  0  0  0
 24 29  2  0  0  0  0
 24 47  1  0  0  0  0
 25 29  1  0  0  0  0
 25 31  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
70649953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAyhmAIyxoLQRACJAiVSUwCCCAAlIgAoiAEHbMoOJjLEtZuHOSjk1FHY6Ye6yRCeCAABAAAAEAAQAAIAAAAgAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-butoxy-4-[[(3-butoxy-4-nitrophenyl)-oxomethyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide

> <PUBCHEM_IUPAC_NAME>
3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O6/c1-3-5-11-30-19-13-15(21(23)26)7-9-17(19)24-22(27)16-8-10-18(25(28)29)20(14-16)31-12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H2,23,26)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RFVUHTDUYZEGMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
429.18998559

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

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

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

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.18998559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
16  17  8
16  21  8
17  24  8
18  20  8
18  22  8
19  20  8
19  28  8
21  25  8
22  30  8
24  29  8
25  29  8
28  30  8

$$$$