162639976
  -OEChem-04292400032D

 81 87  0     1  0  0  0  0  0999 V2000
    3.2608    1.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279   -0.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    2.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    2.6388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2599   -0.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232    1.0613    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1260   -2.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7766    1.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0982    1.9975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7785    1.3505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7766    0.5890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2524    0.2411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2524    1.8044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8760    1.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0982    0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    0.1552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5279    1.8904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1760    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783    3.2026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8074    2.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2311    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    2.7772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2792    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272    1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4442    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    3.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    2.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    4.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939   -2.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2599   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279   -2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3939   -4.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8292   -0.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588    3.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3990    4.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    3.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6915    1.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9309    3.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7039    2.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    1.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    2.7811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9910   -2.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15  1  1  6  0  0  0
  1 60  1  0  0  0  0
 16  2  1  6  0  0  0
  2 61  1  0  0  0  0
 18  3  1  6  0  0  0
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 19  4  1  1  0  0  0
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 22  5  1  1  0  0  0
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 25  6  1  6  0  0  0
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  9 35  1  0  0  0  0
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  9 80  1  0  0  0  0
 10 11  1  1  0  0  0
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 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 40  1  0  0  0  0
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 12 41  1  0  0  0  0
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 13 18  1  0  0  0  0
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 14 17  1  0  0  0  0
 14 43  1  1  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  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
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 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
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 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
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 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 34  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 76  1  0  0  0  0
 37 39  1  0  0  0  0
 37 77  1  0  0  0  0
 38 39  2  0  0  0  0
 38 78  1  0  0  0  0
 39 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
162639976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAYMAAAA8YMGCB4gWAGABAAAAHgAQCAAAD3zhmAYyyINABgCIAiTSSACCAAAkAgAIiAEIbMgLJjqAtZmHcYBn0AGb6cf4+P+PgAAAAAACAADSgAaUADSAAaAADSAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminobenzoic acid [(1S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>,8<I>S</I>,9<I>S</I>,13<I>S</I>,16<I>S</I>,17<I>S</I>)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-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] 2-aminobenzoate

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-ethyl-4,6,16-trimethoxy-3,8-bis(oxidanyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-azanylbenzoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18+,20+,21-,22?,23+,24?,25+,27-,28+,29+,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VSUODASNSRJNCP-BCLOKKRQSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
542.29920168

> <PUBCHEM_MOLECULAR_FORMULA>
C30H42N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
542.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6CC4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
542.29920168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  6
10  11  5
11  20  3
13  42  6
14  43  5
16  2  6
21  49  6
18  3  6
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
19  4  5
22  5  5
25  6  6
12  8  3

$$$$
