54663955
  -OEChem-04252404002D

 59 62  0     1  0  0  0  0  0999 V2000
    9.2899    0.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   -3.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    2.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    2.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -2.0931    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0169    0.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030   -2.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -0.5607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5169   -1.1485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1287   -1.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8207   -2.0922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0169    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402   -2.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084   -2.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -3.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908   -3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9853   -3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    3.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    3.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -1.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5665   -1.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394   -2.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    0.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9521    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -1.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -0.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8087   -2.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -3.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -1.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -4.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017   -4.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145   -3.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -2.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798    0.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335   -3.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1616   -4.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0501   -4.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6019   -3.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9205   -2.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    0.9191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855    3.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    2.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    3.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    3.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    4.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    4.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 47  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 46  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  6  0  0  0
  9 13  1  0  0  0  0
  9 32  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  6  0  0  0
 10 33  1  0  0  0  0
 11 16  1  1  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 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54663955

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
749

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwQAAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGOCMgMdjKE9TuUcCAm1hGIqYe62aKegAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,3aR,9bR)-N,1-diethyl-3-(hydroxymethyl)-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)-N,1-diethyl-3-(hydroxymethyl)-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>)-<I>N</I>,1-diethyl-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-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O4/c1-4-24-22(28)21-17(13-27)16-12-26-18(20(16)25(21)5-2)11-10-15(23(26)29)14-8-6-7-9-19(14)30-3/h6-11,16-17,20-21,27H,4-5,12-13H2,1-3H3,(H,24,28)/t16-,17-,20+,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RDLCZRRGTNYTTH-PZBISTMVSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
411.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)C2N1CC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4OC)[C@@H]2N1CC)CO

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.21580641

> <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  6
11  16  5
13  17  8
17  21  8
18  20  8
20  21  8
22  25  8
22  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  13  8
6  18  8
8  31  6
9  32  6

$$$$