5307358
  -OEChem-05132416012D

 56 60  0     0  0  0  0  0  0999 V2000
    7.1962   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -2.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913   -4.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798   -3.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -1.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -4.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -1.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -4.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6890   -3.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5360   -4.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7629   -3.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
  4 24  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 31  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 31 32  2  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5307358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAFgB0AAAHgAAAAAADAzhmAYyxoMABECIAq1S0AKCCAAlIgAIiAHObMgOZjLEtb+XOSjkxhHY6Ye938KOgEACAAAQAAAAgAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)isoindolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-oxomethyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3<I>H</I>-isoindol-1-one

> <PUBCHEM_IUPAC_NAME>
7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)-3H-isoindol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbonyl-2-(4-methoxyphenyl)-3H-isoindol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[4-(2-furoyl)piperazine-1-carbonyl]-2-(4-methoxyphenyl)isoindolin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O5/c1-32-19-9-7-18(8-10-19)28-16-17-4-2-5-20(22(17)25(28)31)23(29)26-11-13-27(14-12-26)24(30)21-6-3-15-33-21/h2-10,15H,11-14,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KKVJEPPHGWHDKW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
445.16377084

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2CC3=C(C2=O)C(=CC=C3)C(=O)N4CCN(CC4)C(=O)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2CC3=C(C2=O)C(=CC=C3)C(=O)N4CCN(CC4)C(=O)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.16377084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  15  8
13  16  8
15  20  8
16  21  8
20  23  8
21  23  8
22  25  8
22  26  8
24  27  8
25  28  8
26  29  8
27  31  8
28  30  8
29  30  8
31  32  8
4  24  8
4  32  8

$$$$