101826497
  -OEChem-04292400142D

 96103  0     1  0  0  0  0  0999 V2000
    3.1628    0.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391    0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    3.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    4.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278   -0.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618   -1.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0104   -4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -3.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.0897    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4518   -3.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    2.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3104    1.6174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3124    2.3789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6321    3.0259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7863    1.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7863    2.8328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4099    2.0511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6321    1.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0618    1.1836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618    2.9187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7099    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9121    4.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3413    3.5776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7650    2.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650    3.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8131    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611    2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9780    2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278    4.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    5.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278   -1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7938   -2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598   -1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6598   -3.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5259   -1.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5259   -2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0110   -4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953   -5.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556   -5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    0.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    3.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137    3.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    2.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    0.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    4.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3182    3.7701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    5.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    4.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1504    2.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765    1.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    0.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4237    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252    1.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431    4.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8497   -0.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3893   -0.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6114    3.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034    3.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350   -0.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -1.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -1.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5466    2.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7307    1.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178    4.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    4.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    3.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    2.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    2.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    2.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6598   -3.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0628   -1.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0628   -3.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3056   -5.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17  1  1  1  0  0  0
  1 70  1  0  0  0  0
 19  2  1  6  0  0  0
  2 71  1  0  0  0  0
 20  3  1  6  0  0  0
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 22  4  1  1  0  0  0
  4 35  1  0  0  0  0
 25  5  1  1  0  0  0
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 29  6  1  6  0  0  0
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 17 20  1  0  0  0  0
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 20 53  1  0  0  0  0
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 21 28  1  0  0  0  0
 21 31  1  6  0  0  0
 22 30  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 29  1  0  0  0  0
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 27 61  1  0  0  0  0
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 31 69  1  0  0  0  0
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 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
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 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 89  1  0  0  0  0
 42 44  1  0  0  0  0
 42 90  1  0  0  0  0
 43 44  2  0  0  0  0
 43 91  1  0  0  0  0
 44 92  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 47 93  1  0  0  0  0
 47 94  1  0  0  0  0
 48 95  1  0  0  0  0
 48 96  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101826497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAAAAAAAAAAAAAAAAAAAeMEAAA8YMGCB4gWAGABAAAAHgAACAAAD3zhmAYyyIMABgCIAiXSWACCAAAlAgAIiAEIbMgLJjrAtZmGcYhnxCHb6cf9+P+PgAAAAAACAADQAAaUADSgAaEADSgAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,5-dioxo-1-pyrrolidinyl)benzoic acid [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>S</I>,16<I>S</I>,17<I>R</I>,18<I>S</I>)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1<SUP>2,5</SUP>.0<SUP>1,10</SUP>.0<SUP>3,8</SUP>.0<SUP>13,17</SUP>]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

> <PUBCHEM_IUPAC_NAME>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-8,9-bis(oxidanyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-succinimidobenzoic acid [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21-,23+,24+,27-,28+,29-,30+,32+,33+,34-,35+,36-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KFXVNXQXPRPLQA-JEUORDJTSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
668.33089573

> <PUBCHEM_MOLECULAR_FORMULA>
C36H48N2O10

> <PUBCHEM_MOLECULAR_WEIGHT>
668.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
668.33089573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <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>
17  1  5
13  22  6
14  49  6
15  50  5
16  51  6
18  52  6
19  2  6
21  31  6
24  57  6
20  3  6
39  40  8
39  41  8
22  4  5
40  42  8
41  43  8
42  44  8
43  44  8
25  5  5
29  6  6

$$$$
