68986250
  -OEChem-04242403182D

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    7.1391    0.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    0.9563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    3.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4860   -3.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    2.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    3.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    2.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331   -4.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    4.1315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657    3.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
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 10 13  2  0  0  0  0
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 11 15  1  0  0  0  0
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 14 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
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 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68986250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAQAAAADQzhngYyhpJIFECoAy1y1ASCiCAvYiAIiKG3rNgPZrqEtTufOSrmxBGaqYf6/D7OIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(3-isobutoxy-4-methoxy-phenyl)oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
[2-[4-methoxy-3-(2-methylpropoxy)phenyl]-4-oxazolyl]methanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,3-oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_NAME>
[2-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,3-oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[4-methoxy-3-(2-methylpropoxy)phenyl]-1,3-oxazol-4-yl]methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(3-isobutoxy-4-methoxy-phenyl)oxazol-4-yl]methylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O3/c1-10(2)8-19-14-6-11(4-5-13(14)18-3)15-17-12(7-16)9-20-15/h4-6,9-10H,7-8,16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZADSVILRZZOJEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
276.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
276.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC1=C(C=CC(=C1)C2=NC(=CO2)CN)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC1=C(C=CC(=C1)C2=NC(=CO2)CN)OC

> <PUBCHEM_CACTVS_TPSA>
70.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  12  8
10  13  8
11  12  8
11  14  8
13  16  8
14  16  8
17  18  8
2  15  8
2  18  8
4  15  8
4  17  8

$$$$