54664211
  -OEChem-05082412392D

 70 74  0     1  0  0  0  0  0999 V2000
    9.0428    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546   -2.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    3.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9083   -4.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5795   -1.1821    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.7699    1.3013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -1.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    0.3503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2699   -0.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8816   -0.2361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5736   -1.1813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7699    1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608    0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8332    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1614   -1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454    0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151   -3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7437   -2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098    3.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    4.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7382   -2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3260   -3.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1449   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3205   -3.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7272   -2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9028   -3.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672    0.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -0.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    0.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924   -1.7338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763    1.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051    1.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   -0.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4528    0.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -1.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -2.3398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -0.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329   -3.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148   -2.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366    0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081   -1.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6328    1.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -3.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515   -4.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -4.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1864   -2.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9146   -3.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    2.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298    1.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    3.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    3.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    3.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    4.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    4.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0738   -3.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7805   -1.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3916   -1.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3439   -2.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9676   -4.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5194   -3.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8380   -3.3826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 51  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  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
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  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 50  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 36  1  6  0  0  0
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  9 37  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  6  0  0  0
 10 38  1  0  0  0  0
 11 16  1  1  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 14 42  1  0  0  0  0
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 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 29  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  2  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
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 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54664211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
925

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAWLEAAAwQAAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGODMgMdjKE8TuUcChm1hGIqYe62RKegAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,3aR,9bR)-7-(cyclopenten-1-yl)-6-keto-N-m-anisyl-3-methylol-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H35N3O4/c1-3-13-30-25-22(16-31-24(25)12-11-21(28(31)34)19-8-4-5-9-19)23(17-32)26(30)27(33)29-15-18-7-6-10-20(14-18)35-2/h6-8,10-12,14,22-23,25-26,32H,3-5,9,13,15-17H2,1-2H3,(H,29,33)/t22-,23-,25+,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RWHSQHSJTFNZBY-LJCOXQHRSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
477.26275661

> <PUBCHEM_MOLECULAR_FORMULA>
C28H35N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
477.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2C(CN3C2=CC=C(C3=O)C4=CCCC4)C(C1C(=O)NCC5=CC(=CC=C5)OC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCC4)[C@@H]([C@H]1C(=O)NCC5=CC(=CC=C5)OC)CO

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.26275661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
6  13  8
6  18  8
8  36  6
9  37  6

$$$$