54729566
  -OEChem-05082421522D

 63 64  0     1  0  0  0  0  0999 V2000
    9.2331   -3.7506    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2331   -2.0186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -2.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   -5.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8846    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -2.3846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -2.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1071   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -2.8638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2010   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.6154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    5.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -1.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -1.8709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -3.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -4.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531   -2.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700   -2.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5431   -1.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -1.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -2.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853   -5.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    1.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    4.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    5.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
 19  4  1  1  0  0  0
  4 46  1  0  0  0  0
  5 21  1  0  0  0  0
  5 48  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  2  0  0  0  0
  8 28  2  0  0  0  0
  9 31  2  0  0  0  0
 15 10  1  1  0  0  0
 10 25  1  0  0  0  0
 10 41  1  0  0  0  0
 26 11  1  1  0  0  0
 11 28  1  0  0  0  0
 11 52  1  0  0  0  0
 29 12  1  6  0  0  0
 12 31  1  0  0  0  0
 12 57  1  0  0  0  0
 32 13  1  1  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54729566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
852

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAGAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgIQCAAADX/hgMYCCALABgCIAgHQGAAAAAAgIAAACIGIA0gCVBIBoCAXUAAF1gCYIQO87PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-[(1S)-2-[[(1S)-2-[[(3S,4R,6S)-3-(dichloromethyl)-6,8-dihydroxy-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,6S)-3-(dichloromethyl)-6,8-dihydroxy-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>,6<I>S</I>)-3-(dichloromethyl)-6,8-dihydroxy-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,6S)-3-(dichloromethyl)-6,8-dihydroxy-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,6S)-3-[bis(chloranyl)methyl]-3-methyl-6,8-bis(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,6S)-3-(dichloromethyl)-6,8-dihydroxy-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/C20H30Cl2N4O7/c1-7(23)15(29)24-8(2)16(30)25-9(3)17(31)26-14-11-5-10(27)6-12(28)13(11)18(32)33-20(14,4)19(21)22/h7-11,14,19,27-28H,5-6,23H2,1-4H3,(H,24,29)(H,25,30)(H,26,31)/t7-,8-,9-,10-,11?,14+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LAALRJWXNHMNCE-PLVVQLTDSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
508.1491547

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30Cl2N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
509.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC1C2CC(CC(=C2C(=O)OC1(C)C(Cl)Cl)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]1C2C[C@@H](CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)N

> <PUBCHEM_CACTVS_TPSA>
180

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.1491547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
15  10  5
26  11  5
29  12  6
32  13  5
14  17  3
16  23  6
19  4  5

$$$$