56846646
  -OEChem-05112405492D

 78 79  0     1  0  0  0  0  0999 V2000
   12.9566    2.1739    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   12.4566    1.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    0.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2811   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    2.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    3.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9566    0.4418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532    1.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1148   -3.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4566    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501    1.7484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9566    0.4418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5740    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4566    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    1.3657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8227    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0906    2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9566    3.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227    2.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5906    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4566   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5740   -0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262   -0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020   -1.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902   -1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805   -2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    2.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    2.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466   -0.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1181    1.2448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5127    1.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3596    1.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1327    2.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4006    3.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5537    2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7806    2.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4936    3.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2666    4.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4197    4.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0127    2.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6327    3.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9006    4.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537    3.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2806    3.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    2.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    2.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701    2.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6501    3.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0301    2.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197   -0.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7666   -0.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9936   -0.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775   -2.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201   -0.8595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3932    0.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6244   -3.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885   -3.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    3.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    3.5313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4011    3.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
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  8 29  1  0  0  0  0
  8 32  1  0  0  0  0
  9 30  1  0  0  0  0
  9 72  1  0  0  0  0
  9 73  1  0  0  0  0
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 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  6  0  0  0
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 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 15 21  1  1  0  0  0
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 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
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 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
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 29 70  1  0  0  0  0
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 31 71  1  0  0  0  0
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 33 75  1  0  0  0  0
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 35 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56846646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAgAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAWAAABAAAAHhAQAEAADTzhuAZyzoNABAGIAiVSWACCCAAkIgAIiAEObMgOJjaEtZuPOWjm9hGY6Ye8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
allyl N-[[(2R,3R)-8-amino-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[(2R,3R)-8-amino-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamic acid prop-2-enyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-enyl <I>N</I>-[[(2<I>R</I>,3<I>R</I>)-8-amino-5-[(2<I>R</I>)-1-[<I>tert</I>-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-2-yl]methyl]-<I>N</I>-methylcarbamate

> <PUBCHEM_IUPAC_NAME>
prop-2-enyl N-[[(2R,3R)-8-amino-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enyl N-[[(2R,3R)-8-azanyl-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-6-oxidanylidene-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(2R,3R)-8-amino-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamic acid allyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H43N3O5Si/c1-10-13-32-25(31)28(7)16-23-18(2)15-29(19(3)17-33-35(8,9)26(4,5)6)24(30)21-14-20(27)11-12-22(21)34-23/h10-12,14,18-19,23H,1,13,15-17,27H2,2-9H3/t18-,19-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GIDJTEVOIWHKDF-PWHSHALESA-N

> <PUBCHEM_EXACT_MASS>
505.29719802

> <PUBCHEM_MOLECULAR_FORMULA>
C26H43N3O5Si

> <PUBCHEM_MOLECULAR_WEIGHT>
505.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)C2=C(C=CC(=C2)N)OC1CN(C)C(=O)OCC=C)C(C)CO[Si](C)(C)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)N)O[C@H]1CN(C)C(=O)OCC=C)[C@H](C)CO[Si](C)(C)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
505.29719802

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  22  6
12  23  5
15  21  5
25  26  8
25  27  8
26  28  8
27  30  8
28  31  8
30  31  8

$$$$