5281828
  -OEChem-06282408382D

 94 97  0     1  0  0  0  0  0999 V2000
    9.9053   -1.2654    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    0.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -1.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    2.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946    4.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1832    5.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -2.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    4.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747   -2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -3.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0161   -0.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    4.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946   -0.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -3.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463    0.1484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9463    1.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0286    1.3896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1875   -0.8175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0286    2.3896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4378    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946    2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8946    3.8896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7606    4.3896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6875   -1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877   -2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -2.8912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6267    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946    0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564   -1.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -2.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    0.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267    2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267    3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1501    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1462    1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -5.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8338    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8821    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    0.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728   -0.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    1.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    0.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    0.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5187   -0.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5052    2.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952   -2.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049   -1.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5846    5.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4662    3.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4063   -1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427   -2.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -2.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -2.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074   -2.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -1.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9367    4.4265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254    6.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    5.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    0.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -3.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249   -4.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8167    2.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372    2.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3387    1.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6807    1.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4076   -5.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -6.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -5.4536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    4.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2722    4.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2722    3.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5721    0.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4191    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1921   -0.5269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  1  0  0  0  0
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 18  3  1  6  0  0  0
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 24  5  1  6  0  0  0
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 25  6  1  6  0  0  0
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 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 33  1  0  0  0  0
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 31 36  1  0  0  0  0
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 32 69  1  0  0  0  0
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 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
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 35 75  1  0  0  0  0
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 36 41  2  0  0  0  0
 36 78  1  0  0  0  0
 37 44  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 43  2  0  0  0  0
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 40 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 43 47  1  0  0  0  0
 44 45  2  0  0  0  0
 45 85  1  0  0  0  0
 46 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
 48 92  1  0  0  0  0
 48 93  1  0  0  0  0
 48 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281828

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAEAAAAAAAAAAAAEgAAAAAAAAA8QAAAAAAAAAABAAAAHgIQCAAADX7hmCYyzoPABgCIAiXSWACCCAAhJkAIiAGOb4kPJjfFs7vPcChn9hnb6Af6/P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[acetyl(methyl)amino]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[acetyl(methyl)amino]propanoic acid [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>R</I>,3<I>S</I>,5<I>S</I>,6<I>S</I>,16<I>E</I>,18<I>E</I>,20<I>R</I>,21<I>S</I>)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1<SUP>10,14</SUP>.0<SUP>3,5</SUP>]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2<I>S</I>)-2-[acetyl(methyl)amino]propanoate

> <PUBCHEM_IUPAC_NAME>
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[acetyl(methyl)amino]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[ethanoyl(methyl)amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[acetyl(methyl)amino]propionic acid [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-8,23-diketo-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WKPWGQKGSOKKOO-RSFHAFMBSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
691.2871724

> <PUBCHEM_MOLECULAR_FORMULA>
C34H46ClN3O10

> <PUBCHEM_MOLECULAR_WEIGHT>
692.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C)C)C)OC)(NC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
691.2871724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
29  14  5
15  20  5
16  49  6
17  21  6
19  52  6
18  3  6
31  36  8
31  37  8
36  41  8
37  44  8
41  45  8
44  45  8
24  5  6
25  6  6

$$$$
