54683835
  -OEChem-06191314532D

 44 45  0     1  0  0  0  0  0999 V2000
    2.0000    1.5006    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2314    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8962    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144    3.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    3.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -2.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.6346    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3660    0.1346    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    0.6346    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1260    0.0999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2320    1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    0.6138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0321    1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260    2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.3654    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3660   -2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255   -0.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022   -0.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8580   -0.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271   -0.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411    2.2391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -0.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -0.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   -1.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343    0.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477    3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -3.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -2.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -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
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 16  1  0  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
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 31  1  0  0  0  0
 10 23  1  0  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  0  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  0  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>
54683835

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
RBCHRRIVFAIGFI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
382.069842

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20Cl2N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
383.2244

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

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.069842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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>
11  25  3
12  26  3
13  19  3
14  27  3
16  28  3
23  39  3

$$$$