54728034
  -OEChem-05102403512D

 44 45  0     1  0  0  0  0  0999 V2000
    8.4343   -1.5006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4343    0.2314    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -3.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -3.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.6346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682   -0.1346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343   -0.6346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3083   -0.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2022   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.6138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4022   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343    0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088    0.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    0.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -2.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    1.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543   -0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973    0.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    3.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    2.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
 14  4  1  6  0  0  0
  4 36  1  0  0  0  0
 16  5  1  1  0  0  0
  5 37  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
 12  9  1  6  0  0  0
  9 22  1  0  0  0  0
  9 31  1  0  0  0  0
 23 10  1  1  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  6  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  1  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54728034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAGAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgIQCAAADX/hgMYCCALABgCIAgHQGAAAAAAgIAAACIGIA0gDVBIBoAAXUAAH1gCZIQP+7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-N-[(3R,4S,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-amino-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-N-[(3R,4S,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]-2-aminopropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-<I>N</I>-[(3<I>R</I>,4<I>S</I>,4<I>a</I><I>R</I>,5<I>R</I>,6<I>R</I>)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4<I>a</I>,5,6,7-tetrahydro-4<I>H</I>-isochromen-4-yl]-2-aminopropanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-N-[(3R,4S,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-[(3R,4S,4aR,5R,6R)-3-[bis(chloranyl)methyl]-3-methyl-5,6,8-tris(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-azanyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-N-[(3R,4S,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-1-keto-3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-amino-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22)/t4-,6-,8+,9+,10+,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RBCHRRIVFAIGFI-QUARCYICSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
382.0698418

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20Cl2N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
383.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)N[C@H]1[C@@H]2[C@H]([C@@H](CC(=C2C(=O)O[C@@]1(C)C(Cl)Cl)O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.0698418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
23  10  5
11  25  6
13  20  5
14  4  6
16  5  5
12  9  6

$$$$