54661810
  -OEChem-04192418302D

 74 78  0     1  0  0  0  0  0999 V2000
   10.6224    1.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342   -2.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845    3.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591   -1.0513    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3495    1.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355   -1.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9056   -3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6585    0.4811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8495   -0.1067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4612   -0.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1532   -1.0505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3495    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727   -1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6645    2.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    2.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3178   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4988   -4.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9001   -3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    3.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0866   -4.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4879   -3.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0812   -4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468    0.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624   -0.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990   -0.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720   -1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559    1.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847    2.0487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980   -0.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0324    0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413   -1.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593   -2.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403   -0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151   -3.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342   -3.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5470   -2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    0.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9877   -1.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124    1.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7660   -2.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942   -3.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8750   -2.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469   -1.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9848   -3.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0682   -4.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7292   -2.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    1.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    3.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294   -5.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2575   -5.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0019   -4.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9186   -3.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0379   -5.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6827   -5.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    5.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    5.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    4.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 53  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
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  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 52  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  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 37  1  1  0  0  0
 10 14  1  0  0  0  0
 10 38  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  1  0  0  0
 11 39  1  0  0  0  0
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 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 20  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 31  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 33  1  0  0  0  0
 28 62  1  0  0  0  0
 29 34  2  0  0  0  0
 29 63  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 35  2  0  0  0  0
 33 70  1  0  0  0  0
 34 35  1  0  0  0  0
 34 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54661810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
875

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWLAAAA8QIAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGOCMgMdjKE9TuUcCAm1hGIqYe62YKeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,3aS,9bS)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N-[2-(1-piperidinyl)ethyl]-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>)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-<I>N</I>-(2-piperidin-1-ylethyl)-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)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H38N4O4/c1-3-31-25-22(23(18-33)26(31)27(34)29-13-16-30-14-5-4-6-15-30)17-32-24(25)12-11-21(28(32)35)19-7-9-20(36-2)10-8-19/h7-12,22-23,25-26,33H,3-6,13-18H2,1-2H3,(H,29,34)/t22-,23-,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UOFZVSLKDCTBKN-VHCQPULKSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
494.28930571

> <PUBCHEM_MOLECULAR_FORMULA>
C28H38N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
494.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2C(CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)C(C1C(=O)NCCN5CCCCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@H]([C@@H]1C(=O)NCCN5CCCCC5)CO

> <PUBCHEM_CACTVS_TPSA>
85.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.28930571

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  38  5
11  15  5
12  17  6
14  18  8
18  22  8
19  21  8
21  22  8
24  28  8
24  29  8
28  33  8
29  34  8
33  35  8
34  35  8
6  14  8
6  19  8
9  37  5

$$$$