54711324
  -OEChem-05052414082D

 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
    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  1  0  0  0  0  0  0  0  0  0
    6.0682   -0.1346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -0.6346    0.0000 C   0  0  1  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  3  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
    8.5169   -0.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266   -0.0240    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 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
 13  3  1  6  0  0  0
  3 36  1  0  0  0  0
 15  4  1  1  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
 11  8  1  1  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  9 22  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  1  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54711324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAEAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgIQCAAADX/hgEYCCALABgCIAgHQGAAAAAAgIAAACIGIA0gDVBIBoAAXUAAH1gCZIQP+7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3S,4R,4aS,5R,6R)-3-(chloromethyl)-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>
N-[(3S,4R,4aS,5R,6R)-3-(chloromethyl)-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/C14H21ClN2O6/c1-5(16)12(21)17-11-9-8(6(18)3-7(19)10(9)20)13(22)23-14(11,2)4-15/h5,7,9-11,18-20H,3-4,16H2,1-2H3,(H,17,21)/t5?,7-,9-,10+,11-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RHYUPGRBTLIYNP-JKJCRINUSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
348.1088141

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21ClN2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
348.78

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

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

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.1088141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  24  5
12  18  5
13  3  6
15  4  5
11  8  5
22  9  3

$$$$