60158101
  -OEChem-05132415172D

 68 70  0     1  0  0  0  0  0999 V2000
    8.2734    1.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    2.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7734    2.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2734    2.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -1.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -1.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    0.3022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9073   -0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -1.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6394   -0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2734    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2734    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4394   -1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4394   -0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2734    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7734    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7734    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2734    2.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    2.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -2.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6953    0.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704   -0.8878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3810    1.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6907    1.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1287   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9269   -2.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5261    0.9568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   -2.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4398   -2.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6484   -1.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0502   -1.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0502   -0.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6484    0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1657    0.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8560    0.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    2.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657    2.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -0.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447   -0.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734    2.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534    2.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734    1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3810    3.5108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907    3.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    2.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8934    2.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    3.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -3.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -3.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -2.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 29  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  6  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  6  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 14 22  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  2  0  0  0  0
 30 61  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
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158101

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
811

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAASAAAAAsQAAAAAAAAACBgAAAHgAQAAAADwzhkAYyDIPABECIAKXSWACCCAAkIgAIiIGODMgOJjqEtTuHGSjm1hGYqYed/+qPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (1R,3S)-1-(3-ethoxy-3-oxo-propyl)-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-4-oxo-3,6,7,8-tetrahydro-2H-quinolizine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S)-1-(3-ethoxy-3-oxopropyl)-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-4-oxo-3,6,7,8-tetrahydro-2H-quinolizine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (1<I>R</I>,3<I>S</I>)-1-(3-ethoxy-3-oxopropyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-4-oxo-3,6,7,8-tetrahydro-2<I>H</I>-quinolizine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (1R,3S)-1-(3-ethoxy-3-oxopropyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-4-oxo-3,6,7,8-tetrahydro-2H-quinolizine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (1R,3S)-1-(3-ethoxy-3-oxidanylidene-propyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-4-oxidanylidene-3,6,7,8-tetrahydro-2H-quinolizine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S)-1-(3-ethoxy-3-keto-propyl)-4-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-3,6,7,8-tetrahydro-2H-quinolizine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34N2O7/c1-4-32-22(29)11-12-25(24(31)33-5-2)15-18(23(30)27-13-7-6-8-20(25)27)14-21(28)26-16-19-10-9-17(3)34-19/h8-10,18H,4-7,11-16H2,1-3H3,(H,26,28)/t18-,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LWHVKTJGJNFULB-IQGLISFBSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
474.23660143

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
474.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCC1(CC(C(=O)N2C1=CCCC2)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CC[C@]1(C[C@H](C(=O)N2C1=CCCC2)CC(=O)NCC3=CC=C(O3)C)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.23660143

> <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>
10  14  6
12  18  6
29  31  8
31  33  8
32  33  8
7  29  8
7  32  8

$$$$