60189334
  -OEChem-05191300382D

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    3.6043    3.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -2.4896    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0169   -0.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030   -3.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -0.9572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5169   -1.5450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1287   -1.5436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6452    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9853   -3.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    2.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5731   -4.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    3.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9521    0.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -1.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -1.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -2.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766   -3.8019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4335   -4.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5648    2.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4757    4.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 45  1  0  0  0  0
  2 16  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
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  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
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M  END
> <PUBCHEM_COMPOUND_CID>
60189334

> <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>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwQAAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGOCMgMdjKE9TuUcCAm1hGIqYe63bLegAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O4/c1-4-10-24-22(28)21-18(13-27)17-12-26-19(20(17)25(21)2)9-8-16(23(26)29)14-6-5-7-15(11-14)30-3/h5-9,11,17-18,20-21,27H,4,10,12-13H2,1-3H3,(H,24,28)/t17-,18-,20+,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UCIDRIWAQHODKZ-RMVXJAJNSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
411.215806

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
411.49406

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)OC)C2N1C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC(=CC=C4)OC)[C@H]2N1C)CO

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.215806

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  5
11  16  6
13  17  8
17  20  8
18  19  8
19  20  8
22  24  8
22  25  8
24  27  8
25  28  8
27  29  8
28  29  8
6  13  8
6  18  8
8  31  5
9  32  5

$$$$