70698662
  -OEChem-04262421512D

 48 49  0     0  0  0  0  0  0999 V2000
    3.7320   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654    1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    0.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5165    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2596    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    1.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    1.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2254    0.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0050    0.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    1.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7203    2.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8447    2.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  2  0  0  0  0
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  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
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  7 22  1  0  0  0  0
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  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
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 11 27  1  0  0  0  0
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 16 39  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70698662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAQAAAADEzhngY/2JfMFACoAzT3fASCgC03EqAJ2IG4fMmKbGrA+bmfIIhqhgLY6OcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-[2-[(tert-butoxycarbonylamino)methyl]phenyl]imidazole-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]phenyl]-4-imidazolecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazole-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazole-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazole-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[(tert-butoxycarbonylamino)methyl]phenyl]imidazole-4-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O4/c1-5-24-16(22)15-11-19-12-21(15)14-9-7-6-8-13(14)10-20-17(23)25-18(2,3)4/h6-9,11-12H,5,10H2,1-4H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OCYKIULCUAQAJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
345.16885622

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CN=CN1C2=CC=CC=C2CNC(=O)OC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CN=CN1C2=CC=CC=C2CNC(=O)OC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.16885622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  16  8
15  19  8
16  20  8
17  22  8
19  20  8
5  17  8
5  21  8
7  21  8
7  22  8
9  10  8
9  15  8

$$$$