71499752
  -OEChem-05052414092D

 70 73  0     1  0  0  0  0  0999 V2000
    2.9340    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456   -3.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575    5.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6660   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   -5.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788    4.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0788    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    4.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6147   -5.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -0.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -2.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -3.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -4.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    3.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -5.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5997    2.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4113    2.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9937    3.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0804    4.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    5.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8872    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    2.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    1.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669   -5.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7313   -4.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  2  0  0  0  0
  6 33  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 50  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  1  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  6  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 27  2  0  0  0  0
 24 32  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 34  1  0  0  0  0
 27 59  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 34 35  2  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71499752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
858

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAWJAAAAsQAAAAAAAAACBgAAAHgAQAAAADwzhkAYyDIPABECIAK3S2ACCCAAkIgAIiIGODMgOJjqE9TuHGSjm1hGYqYed38KPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (3R,4aS)-1-(2-furylmethyl)-2-oxo-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]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-(2-oxo-1-pyrrolidinyl)propylamino]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-(2-oxopyrrolidin-1-yl)propylamino]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-(2-oxopyrrolidin-1-yl)propylamino]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-(2-oxidanylidenepyrrolidin-1-yl)propylamino]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-(2-ketopyrrolidino)propylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H35N3O6/c1-2-34-25(33)26-11-4-3-9-21(26)29(18-20-8-6-15-35-20)24(32)19(17-26)16-22(30)27-12-7-14-28-13-5-10-23(28)31/h6,8-9,15,19H,2-5,7,10-14,16-18H2,1H3,(H,27,30)/t19-,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IKZLSFFEDUXZNN-SIBVEZHUSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
485.25258584

> <PUBCHEM_MOLECULAR_FORMULA>
C26H35N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
485.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CCCC=C1N(C(=O)C(C2)CC(=O)NCCCN3CCCC3=O)CC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CCCC=C1N(C(=O)[C@H](C2)CC(=O)NCCCN3CCCC3=O)CC4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.25258584

> <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>
10  19  5
14  20  6
23  27  8
27  34  8
34  35  8
4  23  8
4  35  8

$$$$