60059980
  -OEChem-05092406352D

 60 63  0     0  0  0  0  0  0999 V2000
    7.9146   -1.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708   -2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -2.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -3.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9773    0.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3118   -3.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5953    0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2863   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7863    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6107    0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2863   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3136   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9713   -1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7863    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9918   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6013   -1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9203    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2589   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6513   -2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9203    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904   -2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1331    0.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3711    1.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8618   -0.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6928    0.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969    1.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9983    2.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -1.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997   -1.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7771    1.1831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6530   -0.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    1.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4572    3.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656   -1.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086   -1.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1134   -3.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964   -2.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513    2.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    4.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513    3.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   -1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634   -1.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489   -4.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -3.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -2.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -3.2078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -3.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  2  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 30  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 20  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 42  1  0  0  0  0
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 23 27  2  0  0  0  0
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 24 25  1  0  0  0  0
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 25 29  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60059980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFgB8AAAHgAQAAAADAzhngY+zrNMHACoAzX3XACCiCAxIiAI2CE+bNgMJnLEtZuGOCjmwBnI6YfeyfCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol-2-yl)oxy]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[10-carbamoyl-6-(phenylmethyl)-7,8-dihydropyrido[2,1-a]isoindol-2-yl]oxy]butanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol-2-yl)oxy]butanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrido[2,1-a]isoindol-2-yl)oxy]butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[[10-aminocarbonyl-6-(phenylmethyl)-7,8-dihydropyrido[2,1-a]isoindol-2-yl]oxy]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(6-benzyl-10-carbamoyl-7,8-dihydropyrid[2,1-a]isoindol-2-yl)oxy]butyric acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28N2O4/c1-2-31-24(29)12-7-15-32-19-13-14-28-22(16-18-8-4-3-5-9-18)20-10-6-11-21(26(27)30)25(20)23(28)17-19/h3-5,8-9,11,13-14,17H,2,6-7,10,12,15-16H2,1H3,(H2,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SQUHASXBIRNDEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
432.20490738

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCCOC1=CC2=C3C(=C(N2C=C1)CC4=CC=CC=C4)CCC=C3C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCCOC1=CC2=C3C(=C(N2C=C1)CC4=CC=CC=C4)CCC=C3C(=O)N

> <PUBCHEM_CACTVS_TPSA>
83

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.20490738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  16  8
16  18  8
17  20  8
18  20  8
19  22  8
19  23  8
22  26  8
23  27  8
26  28  8
27  28  8
5  11  8
5  17  8
5  9  8
7  8  8
7  9  8
8  11  8

$$$$