4677
  -OEChem-05221316092D

 78 77  0     1  0  0  0  0  0999 V2000
   12.9292   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4555    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3215    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9555    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6720    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8574   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7245    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3899    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3933   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5957   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9258    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 32  2  0  0  0  0
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 36 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADhTlwAaCAALAAgAIAAEQEAIAAAAAAAAAAIFIAAACEBgAwAAEQAAFFgCQAAAiAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxo-propyl]-2,4-dihydroxy-3,3-dimethyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[2-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[2-[2-[3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2,4-bis(oxidanyl)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[2-[2-[3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-keto-propyl]-2,4-dihydroxy-3,3-dimethyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)

> <PUBCHEM_IUPAC_INCHIKEY>
DJWYOLJPSHDSAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.2

> <PUBCHEM_EXACT_MASS>
554.244406

> <PUBCHEM_MOLECULAR_FORMULA>
C22H42N4O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
554.72088

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
248

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.244406

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  3  3
17  4  3

$$$$