71501162
  -OEChem-05102417592D

 66 69  0     1  0  0  0  0  0999 V2000
    5.6660    0.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    0.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -2.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    1.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2347    3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.2068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    1.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -0.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0000   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6660   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -0.7068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9061   -2.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -1.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -3.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -3.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2641    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147   -4.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1147   -4.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    2.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437    2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2128    3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6195    4.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9132   -2.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -0.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -1.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    0.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    0.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -0.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6101   -0.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087   -0.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -3.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -3.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3294    3.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 35  1  0  0  0  0
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 14 16  1  0  0  0  0
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 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
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 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
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 22 51  1  0  0  0  0
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 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
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 29 61  1  0  0  0  0
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 31 62  1  0  0  0  0
 32 33  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71501162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
839

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAASJAAAAsQAAAAAAAAACB4AAAHgAQAAAADwzhkAYyDIPABECIAK3S2ACCCAAkIgAIiIGODMgOJjqEtTuHGSjm1hGYqYed38KPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3R,4aR)-1-(2-furylmethyl)-6,6-dimethyl-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4aR)-1-(2-furanylmethyl)-6,6-dimethyl-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (3<I>R</I>,4<I>a</I><I>R</I>)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (3R,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (3R,4aR)-1-(furan-2-ylmethyl)-6,6-dimethyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-2-oxidanylidene-3,4,5,7-tetrahydroquinoline-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4aR)-1-(2-furfuryl)-2-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-6,6-dimethyl-3,4,5,7-tetrahydroquinoline-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H32N2O6/c1-17-7-8-19(34-17)14-27-22(29)12-18-13-26(24(31)32-4)16-25(2,3)10-9-21(26)28(23(18)30)15-20-6-5-11-33-20/h5-9,11,18H,10,12-16H2,1-4H3,(H,27,29)/t18-,26+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZHUDPTPVTOBOQA-HFJWLAOPSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
468.22603674

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
468.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)CNC(=O)CC2CC3(CC(CC=C3N(C2=O)CC4=CC=CO4)(C)C)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)CNC(=O)C[C@H]2C[C@]3(CC(CC=C3N(C2=O)CC4=CC=CO4)(C)C)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.22603674

> <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>
15  21  6
24  26  8
26  28  8
28  29  8
30  31  8
31  33  8
32  33  8
4  24  8
4  29  8
6  30  8
6  32  8
9  19  5

$$$$