54664623
  -OEChem-05042412222D

 68 72  0     1  0  0  0  0  0999 V2000
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    6.6485   -4.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   -4.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    1.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    3.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -2.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030   -3.4404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -1.2043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5169   -1.7921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7440   -2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    0.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -3.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908   -4.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097   -2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -0.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5078   -2.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686   -4.7258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0799   -4.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -2.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -1.9895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567   -3.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -4.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -2.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798   -0.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3552   -4.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -3.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3761   -2.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -1.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -2.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    2.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    0.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    1.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    3.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    4.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    4.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    4.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 55  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 22  2  0  0  0  0
  5 32  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  6  0  0  0
 10 14  1  0  0  0  0
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 11 15  1  6  0  0  0
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 12 39  1  0  0  0  0
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 14 19  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
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 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
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 25 29  1  0  0  0  0
 26 54  1  0  0  0  0
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 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 31 63  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
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 35 67  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54664623

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
937

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAeLEAAAwQAAAAAAWAEABAAAAHgAACAAADSzhmAYyBoMABgCIAiVSUACCCAAgIgAIiAGOCMgMdjKE9TuUcCAmxhGIqYe63bLegAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,3aR,9bR)-1-(cyclopentanecarbonyl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,3aR,9bR)-1-[cyclopentyl(oxo)methyl]-3-(hydroxymethyl)-7-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,3<I>a</I><I>R</I>,9<I>b</I><I>R</I>)-1-(cyclopentanecarbonyl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-<I>N</I>,<I>N</I>-dimethyl-6-oxo-3,3<I>a</I>,4,9<I>b</I>-tetrahydro-2<I>H</I>-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S,3S,3aR,9bR)-1-(cyclopentanecarbonyl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,3aR,9bR)-1-cyclopentylcarbonyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-N,N-dimethyl-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,3aR,9bR)-1-(cyclopentanecarbonyl)-6-keto-7-(3-methoxyphenyl)-N,N-dimethyl-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H33N3O5/c1-28(2)27(34)24-21(15-31)20-14-29-22(23(20)30(24)25(32)16-7-4-5-8-16)12-11-19(26(29)33)17-9-6-10-18(13-17)35-3/h6,9-13,16,20-21,23-24,31H,4-5,7-8,14-15H2,1-3H3/t20-,21-,23+,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZPRRAXLWHFJMLH-ZQRMPTRQSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
479.24202116

> <PUBCHEM_MOLECULAR_FORMULA>
C27H33N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
479.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)OC)C2N1C(=O)C5CCCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)OC)[C@@H]2N1C(=O)C5CCCC5)CO

> <PUBCHEM_CACTVS_TPSA>
90.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.24202116

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  37  6
11  15  6
12  18  5
14  19  8
19  26  8
22  25  8
25  26  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
7  14  8
7  22  8
9  36  6

$$$$