53383603
  -OEChem-05132401272D

 74 76  0     1  0  0  0  0  0999 V2000
   10.6603    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    2.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3241    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2778    2.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4894    3.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849    1.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7849    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    0.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
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  6 25  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
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 11 16  1  6  0  0  0
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 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
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 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 27  1  0  0  0  0
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 24 59  1  0  0  0  0
 25 28  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
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 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 32  1  0  0  0  0
 30 70  1  0  0  0  0
 31 33  2  0  0  0  0
 31 71  1  0  0  0  0
 32 34  2  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383603

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
728

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAEABAAAAHgAQAAAADwjhmAYyCIPABACIAiXSWACCAAAgAgAIiIEIBIgIIDqAkRGGIAhm1gCIiAed38KPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxo-ethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4aS)-1-octyl-2-oxo-3-[2-oxo-2-[(phenylmethyl)amino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (3<I>S</I>,4<I>a</I><I>S</I>)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-octyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (3S,4aS)-1-octyl-2-oxidanylidene-3-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4aS)-3-[2-(benzylamino)-2-keto-ethyl]-2-keto-1-octyl-3,4,5,6-tetrahydro-1-pyrindine-4a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H40N2O4/c1-3-5-6-7-8-12-18-30-24-16-13-17-28(24,27(33)34-4-2)20-23(26(30)32)19-25(31)29-21-22-14-10-9-11-15-22/h9-11,14-16,23H,3-8,12-13,17-21H2,1-2H3,(H,29,31)/t23-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GZHQVDBBXWIHPE-LXFBAYGMSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
468.29880776

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
468.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCN1C2=CCCC2(CC(C1=O)CC(=O)NCC3=CC=CC=C3)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCN1C2=CCC[C@@]2(C[C@H](C1=O)CC(=O)NCC3=CC=CC=C3)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.29880776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
11  16  6
28  30  8
28  31  8
30  32  8
31  33  8
32  34  8
33  34  8
7  15  6

$$$$