60158729
  -OEChem-05102422492D

 60 63  0     1  0  0  0  0  0999 V2000
    3.7320   -2.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    3.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -3.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -3.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462   -4.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5461   -4.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482   -4.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -4.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556   -3.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690   -4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    3.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744    4.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496   -2.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424   -3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -4.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -5.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -5.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491   -5.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8412   -5.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6359   -5.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672   -3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646   -2.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -4.9536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6776   -4.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.1933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4728    4.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4 22  2  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  1  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  6  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
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 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158729

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAsQIAAAAAAAACxgAAAHgAQAAAADwzhkAYyDIPABECIAqXSWACCCAAkIAAIiIGODMgOJjqEtTuHGSjm1hGYqYed3+KPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (3R,5S)-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,5S)-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (3<I>R</I>,5<I>S</I>)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]tridec-9(13)-ene-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl (3R,5S)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (3R,5S)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-2-oxidanylidene-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5S)-2-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O5/c1-3-29-22(28)23-10-4-6-16-7-5-11-25(20(16)23)21(27)17(13-23)12-19(26)24-14-18-9-8-15(2)30-18/h8-9,17H,3-7,10-14H2,1-2H3,(H,24,26)/t17-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HRPGSEWPZGNTCR-SBUREZEXSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
414.21547206

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C12CCCC3=C1N(CCC3)C(=O)C(C2)CC(=O)NCC4=CC=C(O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@H](C2)CC(=O)NCC4=CC=C(O4)C

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.21547206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
13  21  6
26  27  8
27  29  8
28  29  8
5  26  8
5  28  8
8  20  5

$$$$