60191862
  -OEChem-04252406222D

 60 63  0     1  0  0  0  0  0999 V2000
    8.0338    1.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456   -2.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    3.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -2.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3170   -2.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -0.4877    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.7608    1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1469   -1.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    1.0447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2608    0.4569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8726    0.4583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5646   -0.4869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7608    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1524   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759    2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    2.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7347   -2.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5811   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292   -1.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582    1.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -0.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    1.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833   -1.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    2.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    2.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9094    0.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438    0.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5418   -1.5686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    0.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3991   -0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    3.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6238    1.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774   -2.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9056   -2.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    0.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -2.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   -1.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5583   -1.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -0.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227   -3.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -4.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -4.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3763   -3.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9281   -2.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2467   -1.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 46  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  1  0  0  0  0
  5 31  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 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  1  0  0  0
 10 14  1  0  0  0  0
 10 33  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 11 34  1  0  0  0  0
 12 17  1  6  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60191862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwQAAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGODMgOdjKE8TuVcChm1hGYqYe62SIegAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-N-(2-methoxyethyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[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>)-3-(hydroxymethyl)-<I>N</I>-(2-methoxyethyl)-1-[(2-methoxyphenyl)methyl]-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>
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-N-(2-methoxyethyl)-1-[(2-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,3aS,9bS)-6-keto-N-(2-methoxyethyl)-3-methylol-1-o-anisyl-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O5/c1-30-11-10-24-23(29)22-17(14-27)16-13-25-18(7-5-9-20(25)28)21(16)26(22)12-15-6-3-4-8-19(15)31-2/h3-9,16-17,21-22,27H,10-14H2,1-2H3,(H,24,29)/t16-,17-,21+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OZDDWWJHPBDWQF-FTIBCMOBSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
427.21072103

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCNC(=O)C1C(C2CN3C(=O)C=CC=C3C2N1CC4=CC=CC=C4OC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@H]2N1CC4=CC=CC=C4OC)CO

> <PUBCHEM_CACTVS_TPSA>
91.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.21072103

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  33  5
11  15  5
12  17  6
14  18  8
18  21  8
19  22  8
20  23  8
20  25  8
21  22  8
23  26  8
25  27  8
26  29  8
27  29  8
7  14  8
7  19  8
9  32  5

$$$$