54676646
  -OEChem-05102422392D

 49 50  0     1  0  0  0  0  0999 V2000
    8.4343   -1.9406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4343   -0.2086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    0.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -3.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -3.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    3.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.4254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -0.5746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343   -1.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3083   -0.5399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2022   -2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4022   -2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.9254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088   -0.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -0.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -0.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -1.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -2.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543   -1.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443    0.3284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973    0.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    0.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -3.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    2.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    1.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    2.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763    3.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033    4.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563    4.4623    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 14  1  0  0  0  0
  3 22  1  0  0  0  0
 15  4  1  1  0  0  0
  4 39  1  0  0  0  0
 17  5  1  6  0  0  0
  5 40  1  0  0  0  0
  6 19  1  0  0  0  0
  6 42  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 26  2  0  0  0  0
 13 10  1  6  0  0  0
 10 23  1  0  0  0  0
 10 34  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 46  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 28  1  1  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 15 17  1  0  0  0  0
 15 30  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 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAGAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgIQCAAADX/hgMYCCALABgCIAgHQGAAAAAAgIAAACIGIA0gDVBIBoCAXUAAH1gCZIQP+7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-acetamido-<I>N</I>-[(3<I>S</I>,4<I>S</I>,4<I>a</I><I>S</I>,5<I>S</I>,6<I>S</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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-N-[(3S,4S,4aS,5S,6S)-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/C16H22Cl2N2O7/c1-5(19-6(2)21)13(25)20-12-10-9(7(22)4-8(23)11(10)24)14(26)27-16(12,3)15(17)18/h5,8,10-12,15,22-24H,4H2,1-3H3,(H,19,21)(H,20,25)/t5?,8-,10+,11+,12-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GKNYQXFMPHUKBV-PBVVPNAOSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
424.0804064

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22Cl2N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
425.3

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

> <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)C(Cl)Cl)O)O)O)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.0804064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
20

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  10  6
12  28  5
14  21  6
24  25  3
15  4  5
17  5  6

$$$$