54686053
  -OEChem-04192415032D

 45 46  0     1  0  0  0  0  0999 V2000
    8.4343   -1.4591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4343    0.2729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -3.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.9069    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.5931    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682   -0.0931    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343   -0.5931    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3083   -0.0584    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2022   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.5723    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4022   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.4069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682    2.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    0.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    0.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -1.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -2.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543   -0.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    0.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    3.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    3.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    3.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    3.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.3700    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 39  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 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  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 38  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  CHG  1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
54686053

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

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

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-[[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]amino]-1-oxopropan-2-yl]azanium

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

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

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

> <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)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
RBCHRRIVFAIGFI-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
383.0776668

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21Cl2N2O6+

> <PUBCHEM_MOLECULAR_WEIGHT>
384.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)[NH3+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)[NH3+]

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.0776668

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  10  3
11  15  3
13  20  3
14  4  3
16  5  3
12  9  3

$$$$