68984097
  -OEChem-04262400322D

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    4.9889    4.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7847   -2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68984097

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgAAAAAADQzhngYyhpMIFECoAy1y1ASCiCAvYiAIiCG/rNgPZrqEtTufOSrmxjGaqYf//L7OoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(3-isobutoxy-4-methoxy-phenyl)oxazol-4-yl]methyl]isoindoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[4-methoxy-3-(2-methylpropoxy)phenyl]-4-oxazolyl]methyl]isoindole-1,3-dione

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(3-isobutoxy-4-methoxy-phenyl)oxazol-4-yl]methyl]isoindoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O5/c1-14(2)12-29-20-10-15(8-9-19(20)28-3)21-24-16(13-30-21)11-25-22(26)17-6-4-5-7-18(17)23(25)27/h4-10,13-14H,11-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
AIOPFBUOQZVNKH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
406.15287181

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
406.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)COC1=C(C=CC(=C1)C2=NC(=CO2)CN3C(=O)C4=CC=CC=C4C3=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)COC1=C(C=CC(=C1)C2=NC(=CO2)CN3C(=O)C4=CC=CC=C4C3=O)OC

> <PUBCHEM_CACTVS_TPSA>
81.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.15287181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  11  8
10  19  8
11  20  8
15  24  8
16  23  8
16  28  8
19  26  8
2  22  8
2  24  8
20  27  8
21  23  8
21  25  8
25  29  8
26  27  8
28  29  8
7  15  8
7  22  8

$$$$