53383606
  -OEChem-05191319102D

 74 76  0     1  0  0  0  0  0999 V2000
   10.5109    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7788    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    2.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1747    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1774    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3803    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1285    2.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3400    3.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    1.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7837    0.3559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9909   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9003    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    5.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    5.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    4.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  6  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 29  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 30  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 31  2  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 33  1  0  0  0  0
 31 70  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAASIAAAAsAAAAAAAAAEABgAAAHgAQAAAADwzhkAYyDIPABECIAKXSWACCCAAkIgAIiIGODMgOJjqEtTuHGSjm1hGYqYed38KPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H40N2O5/c1-4-6-7-8-9-10-16-29-23-12-11-15-27(23,26(32)33-5-2)18-21(25(29)31)17-24(30)28-19-22-14-13-20(3)34-22/h12-14,21H,4-11,15-19H2,1-3H3,(H,28,30)/t21-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CYFKELZCTPDULW-ZBLYBZFDSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
472.293722

> <PUBCHEM_MOLECULAR_FORMULA>
C27H40N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6169

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCN1C2=CCCC2(CC(C1=O)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCN1C2=CCC[C@@]2(C[C@H](C1=O)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.293722

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  6
29  31  8
31  33  8
32  33  8
5  29  8
5  32  8
8  16  6

$$$$