54702983
  -OEChem-04262409352D

 46 46  0     1  0  0  0  0  0999 V2000
    6.4343    1.9848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    3.7168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    8.9874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    1.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    4.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    3.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    0.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    4.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    4.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    6.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    2.8508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0682    3.3508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9343    2.8508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3083    3.3854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2022    1.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    2.8716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4022    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    2.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    3.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    4.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    5.8508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0682    6.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    3.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052    3.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    3.7006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    2.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    1.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    4.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543    2.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712    3.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    4.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    4.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    4.7016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    6.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783    6.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    6.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    5.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    6.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    6.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    8.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 46  1  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 32  1  0  0  0  0
 11 24  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54702983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <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;hydrochloride

> <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;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-<I>N</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]propanamide;hydrochloride

> <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;hydrochloride

> <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;hydrochloride

> <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;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20Cl2N2O6.ClH/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);1H

> <PUBCHEM_IUPAC_INCHIKEY>
AKPKWIDQDYLTIW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
418.046519

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21Cl3N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
419.7

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

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

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.046519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  10  3
24  11  3
12  16  3
14  21  3
15  5  3
17  6  3

$$$$