70150828
  -OEChem-05042403432D

 65 69  0     1  0  0  0  0  0999 V2000
    2.9957   -0.8268    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    4.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -4.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    1.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375   -0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3817    1.5079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0229    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020    3.2861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6259    3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1382   -2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -3.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8918    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8918    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3817    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3714    2.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -0.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -0.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -1.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -1.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -2.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7053   -1.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    0.2261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    0.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    0.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918    4.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8853   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034   -3.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7912    3.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157   -4.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7967    1.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4823    0.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6854    0.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 58  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70150828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAgAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHhAQCAAADEzhvgZyzvNIFgGoAyXyXAKCgCAhIiAImKF+bNgJZv7C8ZeWcAhm9hHK+QewwPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3-aminopropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-aminopropanoic acid (19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3-aminopropanoate

> <PUBCHEM_IUPAC_NAME>
(19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3-aminopropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[19-ethyl-7-oxidanyl-14,18-bis(oxidanylidene)-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-azanylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminopropionic acid (19-ethyl-7-hydroxy-14,18-diketo-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29N3O6Si/c1-5-26(35-21(31)8-9-27)18-11-20-22-16(12-29(20)24(32)17(18)13-34-25(26)33)23(36(2,3)4)15-10-14(30)6-7-19(15)28-22/h6-7,10-11,30H,5,8-9,12-13,27H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VXMFIYLJRNTRDS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
507.18256219

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29N3O6Si

> <PUBCHEM_MOLECULAR_WEIGHT>
507.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)[Si](C)(C)C)OC(=O)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)[Si](C)(C)C)OC(=O)CCN

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.18256219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
11  15  8
12  20  8
14  19  8
16  18  8
16  19  8
17  22  3
18  21  8
20  26  8
20  29  8
26  31  8
29  32  8
31  33  8
32  33  8
8  14  8
8  21  8
9  15  8
9  26  8

$$$$