66900090
  -OEChem-04192421432D

 48 49  0     0  0  0  0  0  0999 V2000
    6.3301    3.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.9330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9330    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    4.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    5.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    5.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    4.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    2.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    2.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    3.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  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 38  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 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
66900090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADEyBmAIyzoLQRACJAiTSWwCCCAAlIgAoiAEGbMsMJjrEtZuOOajm1BFI6cf6yDCOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(tert-butoxycarbonylamino)-5-(4-nitrophenoxy)benzoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenoxy)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenoxy)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenoxy)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(tert-butoxycarbonylamino)-5-(4-nitrophenoxy)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O7/c1-19(2,3)28-18(23)20-16-10-9-14(11-15(16)17(22)26-4)27-13-7-5-12(6-8-13)21(24)25/h5-11H,1-4H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SHNKPQYHUQPMGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
388.12705098

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)NC1=C(C=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)NC1=C(C=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.12705098

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  16  8
14  17  8
16  19  8
17  20  8
18  19  8
18  20  8
22  23  8
22  24  8
23  26  8
24  27  8
25  26  8
25  27  8

$$$$