54664532
  -OEChem-05072410422D

 57 61  0     1  0  0  0  0  0999 V2000
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    5.6520    1.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    4.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -2.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169    0.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030   -2.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5169   -1.3252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1287   -1.3238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8207   -2.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0169    0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0803   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084   -3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908   -3.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8343   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784   -3.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8220   -4.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    2.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    3.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    4.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5665   -1.7628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394   -2.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    0.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9521    0.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630   -2.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -1.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -1.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2220   -4.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7373   -5.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5908   -4.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0754   -3.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4344   -5.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5648    2.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 50  1  0  0  0  0
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  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
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  5 37  1  0  0  0  0
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  6 13  1  0  0  0  0
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  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  1  0  0  0
  9 13  1  0  0  0  0
  9 32  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
 10 33  1  0  0  0  0
 11 15  1  6  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 23  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
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 23 49  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54664532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
774

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABgAWLAAAAwQAAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGOCMgMdjKE9TuUcCAm1hGIqYe63bLegAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

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

> <PUBCHEM_IUPAC_NAME>
(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxidanylidene-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,3aS,9bS)-N-cyclobutyl-6-keto-7-(3-methoxyphenyl)-3-methylol-1,2,3,3a,4,9b-hexahydropyrrol[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O4/c1-30-15-7-2-4-13(10-15)16-8-9-19-20-17(11-26(19)23(16)29)18(12-27)21(25-20)22(28)24-14-5-3-6-14/h2,4,7-10,14,17-18,20-21,25,27H,3,5-6,11-12H2,1H3,(H,24,28)/t17-,18-,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XNNIILWKRXYUNT-RMVXJAJNSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
409.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C2=CC=C3C4C(CN3C2=O)C(C(N4)C(=O)NC5CCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4)C(=O)NC5CCC5)CO

> <PUBCHEM_CACTVS_TPSA>
90.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  14  5
11  15  6
13  17  8
17  23  8
18  22  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  13  8
6  18  8
8  31  5
9  32  5

$$$$