66882249
  -OEChem-04252405332D

 51 52  0     0  0  0  0  0  0999 V2000
    7.1962   -4.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1830    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622   -5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -5.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -4.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252   -5.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522   -6.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -5.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -4.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722   -3.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -3.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    5.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
66882249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAEAAAADEyBmAYyzoMQRACJAiTSWwCCCAAlIgAoiAEObMoMJjrEtZuOOajmxhFI6cf6yDCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-[4-[tert-butoxycarbonyl(methyl)amino]phenoxy]-2-nitro-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[4-[methyl-[(2-methylpropan-2-yl)oxy-oxomethyl]amino]phenoxy]-2-nitrobenzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]-2-nitrobenzoate

> <PUBCHEM_IUPAC_NAME>
methyl 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]-2-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]-2-nitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-[tert-butoxycarbonyl(methyl)amino]phenoxy]-2-nitro-benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O7/c1-20(2,3)29-19(24)21(4)13-6-8-14(9-7-13)28-15-10-11-17(22(25)26)16(12-15)18(23)27-5/h6-12H,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
DEEWWSYUOSEXNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
402.14270105

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N(C)C1=CC=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N(C)C1=CC=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.14270105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  16  8
15  17  8
16  20  8
17  21  8
19  20  8
19  21  8
22  24  8
22  26  8
23  24  8
23  25  8
25  27  8
26  27  8

$$$$