60059974
  -OEChem-05102423482D

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    9.4387   -2.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -2.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -3.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452    0.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0796   -3.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3632    0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0542   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3487   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191   -2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    3.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583   -2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   -2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9010    0.9252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390    1.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6297   -0.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4607    0.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1647    1.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    2.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1727   -1.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5676   -1.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    1.1831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -0.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251    3.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    1.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335   -1.1339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -1.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812   -3.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6875   -2.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -3.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643   -2.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8221    4.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4192    3.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -1.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  2 21  2  0  0  0  0
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  3 54  1  0  0  0  0
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  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 45  1  0  0  0  0
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  7  9  2  0  0  0  0
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  8 11  2  0  0  0  0
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  9 14  1  0  0  0  0
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 10 32  1  0  0  0  0
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 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  1  0  0  0  0
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 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60059974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFgB8AAAHgAQCAAADAzhngY8zrNMHgCoAzX3XACCiCAxIiAI2CE+bNgMJnLEtZuGeCjmwBnI6YfeyfCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N2O4/c25-24(29)19-9-4-8-18-20(14-16-6-2-1-3-7-16)26-12-11-17(15-21(26)23(18)19)30-13-5-10-22(27)28/h1-3,6-7,9,11-12,15H,4-5,8,10,13-14H2,(H2,25,29)(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
HVUMEACDELCAKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
404.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(N3C=CC(=CC3=C2C(=C1)C(=O)N)OCCCC(=O)O)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(N3C=CC(=CC3=C2C(=C1)C(=O)N)OCCCC(=O)O)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
94

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.17360725

> <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>
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

$$$$