54755856
  -OEChem-05052417492D

 61 62  0     1  0  0  0  0  0999 V2000
    4.5981   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    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
    6.3301    5.0600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5600    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4400    0.0000 N   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
   10.6603    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  3  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
    9.7942    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    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
    6.3301   -0.9400    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    3.0600    0.0000 C   0  0  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
    2.0000   -1.4400    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
    5.4641   -2.4400    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
    7.1962   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    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
    7.1962   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9400    0.0000 C   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
   11.9248    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    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
   11.9938    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -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 19  1  0  0  0  0
  3 28  2  0  0  0  0
  4 32  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 28  1  0  0  0  0
  7 55  1  0  0  0  0
  8 26  1  0  0  0  0
  9 32  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 13 20  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 21  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 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  2  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 22 28  1  0  0  0  0
 22 30  1  0  0  0  0
 23 27  2  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 29  2  0  0  0  0
 25 56  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  2  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
54755856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADByhmAIyxoLQRACJAiVSUwCCCAAlIgAoiAEHbMoOJjLEtZuHOSjk1FHY6Ye6yRCeCAABAAAAEAAQAAIAAAAgAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-butan-2-yloxy-4-[[(4-nitro-3-pentoxyphenyl)-oxomethyl]amino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-butan-2-yloxy-4-[(4-nitro-3-pentoxybenzoyl)amino]benzamide

> <PUBCHEM_IUPAC_NAME>
3-butan-2-yloxy-4-[(4-nitro-3-pentoxybenzoyl)amino]benzamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O6/c1-4-6-7-12-31-21-14-17(9-11-19(21)26(29)30)23(28)25-18-10-8-16(22(24)27)13-20(18)32-15(3)5-2/h8-11,13-15H,4-7,12H2,1-3H3,(H2,24,27)(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YFQISKHWDSUVKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
443.20563565

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC1=C(C=CC(=C1)C(=O)NC2=C(C=C(C=C2)C(=O)N)OC(C)CC)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC1=C(C=CC(=C1)C(=O)NC2=C(C=C(C=C2)C(=O)N)OC(C)CC)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.20563565

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  18  3
16  17  8
16  23  8
17  25  8
19  24  8
19  26  8
22  24  8
22  30  8
23  27  8
25  29  8
26  31  8
27  29  8
30  31  8

$$$$