24867951
  -OEChem-05092413072D

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    2.5640    3.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0378    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.9639    2.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24867951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWJAAAAwYIAAAAAAAEAB0AAAHgAAAAAADSzhmAYyBoMABECIAilSkACCCAAkIAAIiAEODMgMJjKEtRuGOSjmxhGIqYecyPCOoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzyl-3-[5-(3-furyl)-2-methoxy-phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[5-(3-furanyl)-2-methoxyphenyl]-7-methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzyl-3-[5-(furan-3-yl)-2-methoxyphenyl]-7-methyl-3<I>a</I>,6,7,7<I>a</I>-tetrahydro-3<I>H</I>-isoindol-1-one

> <PUBCHEM_IUPAC_NAME>
2-benzyl-3-[5-(furan-3-yl)-2-methoxyphenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[5-(furan-3-yl)-2-methoxy-phenyl]-7-methyl-2-(phenylmethyl)-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzyl-3-[5-(3-furyl)-2-methoxy-phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27NO3/c1-18-7-6-10-22-25(18)27(29)28(16-19-8-4-3-5-9-19)26(22)23-15-20(11-12-24(23)30-2)21-13-14-31-17-21/h3-6,8-15,17-18,22,25-26H,7,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WYRUCDCEDBQBNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
413.19909372

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC=CC2C1C(=O)N(C2C3=C(C=CC(=C3)C4=COC=C4)OC)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC=CC2C1C(=O)N(C2C3=C(C=CC(=C3)C4=COC=C4)OC)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
42.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.19909372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
12  16  8
12  17  8
16  20  8
17  19  8
18  22  8
18  23  8
19  21  8
20  21  8
22  25  8
23  26  8
24  29  8
24  30  8
25  28  8
26  28  8
29  31  8
3  30  8
3  31  8
5  9  3
6  11  3
7  12  3
8  14  3

$$$$