60188435
  -OEChem-04162405572D

 69 73  0     1  0  0  0  0  0999 V2000
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    5.6520    2.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5731   -4.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    3.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -1.8460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169    0.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030   -2.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -0.3136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5169   -0.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4084   -2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694   -3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908   -3.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9853   -3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5676   -3.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143    0.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -1.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1655   -1.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -0.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404   -2.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -3.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604   -3.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -1.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -1.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -1.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -2.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -1.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -1.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798    0.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335   -3.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6606    4.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60188435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
944

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAABgAWLAAAAwQAAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGOCMgOdjKE9TuVcCAm1hGYqYe62aKegAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H33N3O6/c1-35-13-12-28-25(32)24-20(15-31)19-14-29-21(23(19)30(24)26(33)16-6-5-7-16)11-10-18(27(29)34)17-8-3-4-9-22(17)36-2/h3-4,8-11,16,19-20,23-24,31H,5-7,12-15H2,1-2H3,(H,28,32)/t19-,20-,23+,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VZGQUZAMMFXSHA-JVODISISSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
495.23693578

> <PUBCHEM_MOLECULAR_FORMULA>
C27H33N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
495.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)C2N1C(=O)C5CCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)[C@@H]2N1C(=O)C5CCC5)CO

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.23693578

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  38  6
12  16  6
13  19  5
15  23  8
23  26  8
24  25  8
25  26  8
28  30  8
28  31  8
30  32  8
31  33  8
32  34  8
33  34  8
8  15  8
8  24  8

$$$$