54720199
  -OEChem-04242401312D

 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
    3.0063    8.9051    0.0000 Cl  0  5  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  3  0  0  0  0  0  0  0  0  0  0
    3.2022    2.8508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0682    3.3508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9343    2.8508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3083    3.3854    0.0000 C   0  0  2  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  1  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  2  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
    3.2088    3.7008    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
    6.5169    3.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    3.4614    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
    4.9343    6.4708    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
    6.3372    6.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903    6.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    5.8139    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
  1 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 37  1  0  0  0  0
 16  5  1  1  0  0  0
  5 38  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
 12  9  1  1  0  0  0
  9 22  1  0  0  0  0
  9 31  1  0  0  0  0
 23 10  1  6  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  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  1  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
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  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 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  CHG  2   2  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
54720199

> <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>
AAADceBzOAAGAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgIQCAAADX/hgEYCCALABgCIAgHQGAAAAAAgIAAACIGIA0gDVBIBoAAXUAAH1gCZIQP+7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1-[[(3<I>S</I>,4<I>R</I>,4<I>a</I><I>R</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]amino]-1-oxopropan-2-yl]azanium;chloride

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1-[[(3S,4R,4aR,5R,6R)-3-(chloromethyl)-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;chloride

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21ClN2O6.ClH/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);1H/t5-,7+,9-,10-,11+,14+;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BTQFYLYDZZZWJH-SVXNMIHZSA-N

> <PUBCHEM_EXACT_MASS>
384.0854918

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22Cl2N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
385.2

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

> <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)CCl)O)O)O)[NH3+].[Cl-]

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.0854918

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
23  10  6
11  25  6
13  19  5
14  4  6
16  5  5
12  9  5

$$$$