60188480
  -OEChem-04192416292D

 68 72  0     1  0  0  0  0  0999 V2000
    9.2899    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030   -2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   -3.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    2.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    2.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -2.0937    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0169    0.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -0.5613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5169   -1.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1287   -1.1477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8207   -2.0928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0169    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402   -2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084   -2.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591   -3.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372   -1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925   -0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908   -3.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    2.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    3.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -0.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -1.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5665   -1.5866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394   -2.6454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    0.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9521    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979   -3.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.2987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -1.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -0.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -4.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -3.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -1.7370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -1.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -1.3854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -3.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -4.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -1.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -2.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -2.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798    0.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4892   -3.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552   -4.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4923   -3.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    0.9185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    3.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    2.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    3.6653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    3.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    4.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    4.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 58  1  0  0  0  0
  2 17  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5 29  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  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 35  1  1  0  0  0
  9 13  1  0  0  0  0
  9 36  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  1  0  0  0
 10 37  1  0  0  0  0
 11 17  1  6  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 26  1  0  0  0  0
 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  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 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  2  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60188480

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
848

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwYIAAAAAWAEABAAAAHgAACAAADSzhmAYyDoMABgCIAiXSWACCCAAgIgAIiAGOCMgOdjKE9TuVcCAmxhGYqYf62aOegAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2R,3R,3aS,9bS)-1-(cyclohexylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,3aS,9bS)-1-(cyclohexylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>R</I>,3<I>R</I>,3<I>a</I><I>S</I>,9<I>b</I><I>S</I>)-1-(cyclohexylmethyl)-3-(hydroxymethyl)-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-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (2R,3R,3aS,9bS)-1-(cyclohexylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2R,3R,3aS,9bS)-1-(cyclohexylmethyl)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,3aS,9bS)-1-(cyclohexylmethyl)-6-keto-7-(2-methoxyphenyl)-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34N2O5/c1-33-23-11-7-6-10-18(23)19-12-13-22-24-20(15-28(22)26(19)31)21(16-30)25(27(32)34-2)29(24)14-17-8-4-3-5-9-17/h6-7,10-13,17,20-21,24-25,30H,3-5,8-9,14-16H2,1-2H3/t20-,21-,24+,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NWEUAJFTHGXSRQ-KZKYLIHBSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
466.24677219

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
466.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C2=CC=C3C4C(CN3C2=O)C(C(N4CC5CCCCC5)C(=O)OC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4CC5CCCCC5)C(=O)OC)CO

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.24677219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  16  5
11  17  6
13  20  8
20  26  8
21  25  8
25  26  8
27  29  8
27  30  8
29  31  8
30  32  8
31  33  8
32  33  8
7  13  8
7  21  8
8  35  5
9  36  5

$$$$