166177171
  -OEChem-04292400142D

 99106  0     1  0  0  0  0  0999 V2000
    3.0849    0.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    1.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    4.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    3.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    4.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -1.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9325   -4.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -2.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.5703    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3739   -3.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    2.9656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2325    2.0980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2345    2.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5542    3.5065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7084    1.7501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7084    3.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3320    2.5318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5542    1.5571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9839    1.6642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9839    3.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6320    4.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    4.7116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2634    4.0582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6871    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    4.2862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7352    2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9832    3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9002    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    3.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    5.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159   -2.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820   -2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4480   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4480   -2.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331   -4.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126   -3.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174   -4.8925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3778   -4.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   -5.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    1.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    3.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    3.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    3.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546    0.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    3.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    4.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    4.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    5.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    4.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    2.2032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    2.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322    1.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458    2.2057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    1.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    4.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    3.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7718    0.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    0.7719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    0.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    1.9511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    3.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571    0.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -0.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -0.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    3.3346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687    2.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    2.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399    5.4363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    5.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599    4.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    2.8049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    3.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    5.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    6.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    5.8016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820   -0.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5820   -3.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849   -1.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849   -2.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8640   -5.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278   -5.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -4.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1891   -5.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9971   -6.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  1 71  1  0  0  0  0
 19  2  1  6  0  0  0
  2 72  1  0  0  0  0
 20  3  1  6  0  0  0
  3 33  1  0  0  0  0
 22  4  1  1  0  0  0
  4 35  1  0  0  0  0
 25  5  1  1  0  0  0
  5 36  1  0  0  0  0
 29  6  1  6  0  0  0
  6 37  1  0  0  0  0
  7 31  1  0  0  0  0
  7 38  1  0  0  0  0
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 10 46  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 53  1  6  0  0  0
 19 26  1  0  0  0  0
 20 54  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 31  1  6  0  0  0
 22 30  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 58  1  6  0  0  0
 25 59  1  0  0  0  0
 26 29  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 30  1  0  0  0  0
 28 64  1  0  0  0  0
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 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
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 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  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 90  1  0  0  0  0
 42 44  1  0  0  0  0
 42 91  1  0  0  0  0
 43 44  2  0  0  0  0
 43 92  1  0  0  0  0
 44 93  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 49  1  1  0  0  0
 47 94  1  0  0  0  0
 48 95  1  0  0  0  0
 48 96  1  0  0  0  0
 49 97  1  0  0  0  0
 49 98  1  0  0  0  0
 49 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166177171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1380

> <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>
[(1R,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-[(3S)-3-methyl-2,5-dioxo-pyrrolidin-1-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoic acid [(1R,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>R</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-[(3<I>S</I>)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

> <PUBCHEM_IUPAC_NAME>
[(1R,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-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,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-[(3S)-3-methyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3S)-2,5-diketo-3-methyl-pyrrolidino]benzoic acid [(1R,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/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36+,37+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XLTANAWLDBYGFU-HTWFBASDSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
682.34654580

> <PUBCHEM_MOLECULAR_FORMULA>
C37H50N2O10

> <PUBCHEM_MOLECULAR_WEIGHT>
682.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C

> <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)C[C@@H](C8=O)C

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
682.34654580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <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  5
14  50  6
15  51  5
16  52  6
18  53  6
19  2  6
21  31  6
24  58  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
47  49  5
25  5  5
29  6  6

$$$$
