71499751
  -OEChem-05102411142D

 66 69  0     1  0  0  0  0  0999 V2000
    7.9962    4.6012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.6012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9340    0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4456   -3.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6147   -5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147   -4.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9962    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9962    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5321   -0.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9132   -3.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71499751

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
892

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAACBwAAAHwAQAAAADwzhmBYyDIPABECIAq3S2ACCCAAkIgAIiIGODMgOJjqEtTuHOSjm1hGYqYed38KPAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4aS)-1-(2-furanylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-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>)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3<I>H</I>-quinoline-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (3R,4aS)-1-(furan-2-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (3R,4aS)-1-(furan-2-ylmethyl)-2-oxidanylidene-3-[2-oxidanylidene-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4aS)-1-(2-furfuryl)-2-keto-3-[2-keto-2-[[3-(trifluoromethyl)benzyl]amino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29F3N2O5/c1-2-36-25(35)26-11-4-3-10-22(26)32(17-21-9-6-12-37-21)24(34)19(15-26)14-23(33)31-16-18-7-5-8-20(13-18)27(28,29)30/h5-10,12-13,19H,2-4,11,14-17H2,1H3,(H,31,33)/t19-,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MKDLECDLLWLLOY-SIBVEZHUSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
518.20285652

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29F3N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
518.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CCCC=C1N(C(=O)C(C2)CC(=O)NCC3=CC(=CC=C3)C(F)(F)F)CC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CCCC=C1N(C(=O)[C@H](C2)CC(=O)NCC3=CC(=CC=C3)C(F)(F)F)CC4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.20285652

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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  20  5
15  21  6
24  26  8
26  29  8
29  30  8
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
7  24  8
7  30  8

$$$$