71499572
  -OEChem-05042415172D

 77 79  0     1  0  0  0  0  0999 V2000
    2.9340    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9667    3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7757    2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9449    3.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4449    3.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3516    4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9215   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1860   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0521   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9046    1.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0615    3.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
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  3 17  2  0  0  0  0
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  9 37  1  0  0  0  0
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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
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 20 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 67  1  0  0  0  0
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 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
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 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 34  1  0  0  0  0
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 33 35  1  0  0  0  0
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 35 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71499572

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAASAAAAAsQAAAAAAAAACBgAAAHgAQAAAADwzhkAYyDIPABECIAKXSWACCCAAkIgAIiIGODMgOJjqEtTuHGSjm1hGYqYed38KPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (3R,4aS)-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4aS)-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (3<I>R</I>,4<I>a</I><I>S</I>)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3<I>H</I>-quinoline-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (3R,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-octyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (3R,4aS)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-1-octyl-2-oxidanylidene-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4aS)-2-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-1-octyl-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H42N2O5/c1-4-6-7-8-9-12-17-30-24-13-10-11-16-28(24,27(33)34-5-2)19-22(26(30)32)18-25(31)29-20-23-15-14-21(3)35-23/h13-15,22H,4-12,16-20H2,1-3H3,(H,29,31)/t22-,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IKCIDCBYFXWLML-DWACAAAGSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
486.30937244

> <PUBCHEM_MOLECULAR_FORMULA>
C28H42N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
486.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCN1C2=CCCCC2(CC(C1=O)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCN1C2=CCCC[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>
486.30937244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  18  6
30  32  8
32  34  8
33  34  8
5  30  8
5  33  8
8  17  5

$$$$