11578612
  -OEChem-08092309022D

104107  0     1  0  0  0  0  0999 V2000
    3.9769    0.0811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7371   -6.1537    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363    1.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9875    6.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989    6.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6074   -1.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    0.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2942   -2.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4358    1.4950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9358    2.3610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.1215    5.7361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0258   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2248   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    6.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    1.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 50  1  0  0  0  0
  2104  1  0  0  0  0
  3 16  1  0  0  0  0
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 19  4  1  1  0  0  0
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 25  6  1  1  0  0  0
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 26  7  1  1  0  0  0
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 52103  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11578612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PABEAAAAAAAAAAAAEgAAAAAAAAA8QAAAAAAAAAABAAAAHgYQCAAADX7l2CayzoPABgSIAiXSWACCCAAhJkAIiAGOb4kPJjfFs7vPcChn9hnb6Af6/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-[methyl(4-sulfanylpentanoyl)amino]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(4-mercapto-1-oxopentyl)-methylamino]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-[methyl(4-sulfanylpentanoyl)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-[methyl(4-sulfanylpentanoyl)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-[methyl(4-sulfanylpentanoyl)amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[4-mercaptopentanoyl(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/C37H52ClN3O10S/c1-20-11-10-12-28(48-9)37(46)19-27(49-35(45)39-37)22(3)33-36(5,51-33)29(50-34(44)23(4)40(6)30(42)14-13-21(2)52)18-31(43)41(7)25-16-24(15-20)17-26(47-8)32(25)38/h10-12,16-17,21-23,27-29,33,46,52H,13-15,18-19H2,1-9H3,(H,39,45)/b12-10+,20-11+/t21?,22-,23+,27+,28-,29+,33+,36+,37+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LJFFDOBFKICLHN-IXWHRVGISA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
765.3061937

> <PUBCHEM_MOLECULAR_FORMULA>
C37H52ClN3O10S

> <PUBCHEM_MOLECULAR_WEIGHT>
766.3

> <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)CCC(C)S)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)CCC(C)S)C)\C)OC)(NC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
765.3061937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
30  15  6
16  21  6
17  53  5
18  22  5
50  2  3
20  56  5
32  37  8
32  38  8
37  42  8
38  45  8
19  4  5
42  47  8
45  47  8
25  6  5
26  7  5

$$$$
