54729565
  -OEChem-05042420432D

 64 65  0     1  0  0  0  0  0999 V2000
    8.4343   -3.7506    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4343   -2.0186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -3.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -2.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -5.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -5.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    3.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    3.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    5.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.8846    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0682   -2.3846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -2.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3083   -2.3500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2022   -3.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -2.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4022   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343   -2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    2.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5323    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    4.6154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6663    5.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -2.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -2.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -2.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -4.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -1.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543   -2.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -2.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -1.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -1.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -1.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -5.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    1.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    0.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2224    1.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424    2.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294    3.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    4.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763    5.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294    5.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563    4.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    5.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    4.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
 18  4  1  6  0  0  0
  4 46  1  0  0  0  0
 20  5  1  1  0  0  0
  5 47  1  0  0  0  0
  6 22  1  0  0  0  0
  6 49  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 29  2  0  0  0  0
 10 32  2  0  0  0  0
 16 11  1  1  0  0  0
 11 26  1  0  0  0  0
 11 41  1  0  0  0  0
 27 12  1  6  0  0  0
 12 29  1  0  0  0  0
 12 53  1  0  0  0  0
 30 13  1  1  0  0  0
 13 32  1  0  0  0  0
 13 58  1  0  0  0  0
 33 14  1  6  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  6  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 42  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54729565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
885

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAGAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgIQCAAADX/hgMYCCALABgCIAgHQGAAAAAAgIAAACIGIA0gDVBIBoCAXUAAH1gCZIQP+7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-[(1S)-2-[[(1S)-2-[[(3S,4R,5R,6R)-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]amino]-1-methyl-2-oxo-ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,4R,5R,6R)-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]amino]-1-oxopropan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-1-[[(3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</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]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-N-[(2S)-1-[[(2S)-1-[[(3S,4R,5R,6R)-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]amino]-1-oxidanylidene-propan-2-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-N-[(1S)-2-[[(1S)-2-[[(3S,4R,5R,6R)-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]amino]-2-keto-1-methyl-ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30Cl2N4O8/c1-6(23)15(30)24-7(2)16(31)25-8(3)17(32)26-14-12-11(9(27)5-10(28)13(12)29)18(33)34-20(14,4)19(21)22/h6-8,10,12-14,19,27-29H,5,23H2,1-4H3,(H,24,30)(H,25,31)(H,26,32)/t6-,7-,8-,10+,12?,13-,14+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FWZBFTIYXBFBBP-HYWSMHPBSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
524.1440693

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30Cl2N4O8

> <PUBCHEM_MOLECULAR_WEIGHT>
525.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]1C2[C@H]([C@@H](CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)O)N

> <PUBCHEM_CACTVS_TPSA>
200

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
524.1440693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  11  5
27  12  6
30  13  5
33  14  6
15  19  3
17  24  6
18  4  6
20  5  5

$$$$