156594365
  -OEChem-04292400132D

 88 94  0     1  0  0  0  0  0999 V2000
    3.5094   -0.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084    2.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    2.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    3.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   -1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084   -2.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    1.0613    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.0065   -1.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    1.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6571    0.5890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6590    1.3505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9788    1.9975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1329    0.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1329    1.8044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7565    1.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9788    0.0481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4084    0.1552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4084    1.8904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0565    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    3.2026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6880    2.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1116    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    2.7772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1598    1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084   -0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077    1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856   -1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3247    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    4.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   -2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0065   -2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0065   -4.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725   -3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206   -0.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710    2.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    2.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    1.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -0.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715    2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393    3.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649    2.7418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795    4.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    3.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    1.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2232    0.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6567   -0.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    0.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718    0.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718    2.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    1.3489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964   -1.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -0.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -1.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    0.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9581    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7500    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816   -1.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -2.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5720    1.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8932    1.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0774    0.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644    3.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8114    3.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    2.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    4.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    4.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927    4.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6035   -4.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   -2.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0065   -4.9648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434   -1.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696   -1.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   -4.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  1 64  1  0  0  0  0
 17  2  1  6  0  0  0
  2 65  1  0  0  0  0
 18  3  1  6  0  0  0
  3 31  1  0  0  0  0
 20  4  1  1  0  0  0
  4 33  1  0  0  0  0
 23  5  1  1  0  0  0
  5 34  1  0  0  0  0
 27  6  1  6  0  0  0
  6 35  1  0  0  0  0
  7 29  1  0  0  0  0
  7 36  1  0  0  0  0
  8 36  2  0  0  0  0
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  9 25  1  0  0  0  0
  9 30  1  0  0  0  0
 10 38  1  0  0  0  0
 10 86  1  0  0  0  0
 10 87  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 20  1  1  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  6  0  0  0
 13 15  1  0  0  0  0
 13 44  1  1  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 14 45  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 46  1  6  0  0  0
 17 24  1  0  0  0  0
 18 47  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 29  1  6  0  0  0
 20 28  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  6  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 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
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 83  1  0  0  0  0
 40 42  1  0  0  0  0
 40 84  1  0  0  0  0
 41 42  2  0  0  0  0
 41 85  1  0  0  0  0
 42 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156594365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAAAAAAAAAAAAAAAAAAAYMAAAA8YMGCB4gWAGABAAAAHgAQCAAAD3zhmAYyyINABgCIAiTSSACCAAAkAgAIiAEIbMgLJjqAtZmGcYBn0AGb6cf4+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-aminobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminobenzoic 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-aminobenzoate

> <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-aminobenzoate

> <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-azanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminobenzoic 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/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28+,29+,30-,31-,32-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NNDHDYDFEDRMGH-OMEOZJNFSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
586.32541643

> <PUBCHEM_MOLECULAR_FORMULA>
C32H46N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
586.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N

> <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=C7N

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
586.32541643

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
15  1  5
11  20  5
12  43  6
13  44  5
14  45  6
16  46  6
19  29  6
17  2  6
22  51  6
18  3  6
37  38  8
37  39  8
38  40  8
39  41  8
20  4  5
40  42  8
41  42  8
23  5  5
27  6  6

$$$$
