57524086
  -OEChem-04192422252D

 53 54  0     1  0  0  0  0  0999 V2000
    8.4343   -2.5956    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4343   -0.8636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -4.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -4.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    1.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    4.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.7296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0682   -1.2296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343   -1.7296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3083   -1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.7088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4022   -2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -3.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0682    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    3.2704    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6042    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088   -0.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -0.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -0.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.7159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914   -2.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -3.3341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543   -1.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -1.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -0.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.8904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -4.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783    1.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    2.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    3.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942    3.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    2.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    2.2335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    4.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    4.5804    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
 17  4  1  1  0  0  0
  4 41  1  0  0  0  0
  5 19  1  0  0  0  0
  5 43  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 26  2  0  0  0  0
 13  9  1  1  0  0  0
  9 23  1  0  0  0  0
  9 36  1  0  0  0  0
 24 10  1  1  0  0  0
 10 26  1  0  0  0  0
 10 47  1  0  0  0  0
 11 27  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  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 29  1  1  0  0  0
 13 14  1  0  0  0  0
 13 30  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 31  1  0  0  0  0
 15 32  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 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  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 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57524086

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAGAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgIQCAAADX/hgMYCCALABgCIAgHQGAAAAAAgIAAACIGIA0gCVBIBoCAXUAAF1gCYIQO87PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-2-[[(3S,4R,4aS,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]-2-amino-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[[(3S,4R,4aS,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]-2-aminopropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-[[(3<I>S</I>,4<I>R</I>,4<I>a</I><I>S</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]-2-aminopropanamide

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-1-[[(3S,4R,4aS,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]-2-azanyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-2-[[(3S,4R,4aS,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]-2-amino-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25Cl2N3O6/c1-6(20)13(25)21-7(2)14(26)22-12-9-4-8(23)5-10(24)11(9)15(27)28-17(12,3)16(18)19/h6-9,12,16,23-24H,4-5,20H2,1-3H3,(H,21,25)(H,22,26)/t6?,7-,8-,9-,12+,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KHGMZWVYYCQZEC-FDKKBYLKSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
437.1120409

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25Cl2N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
438.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(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]1[C@H]2C[C@@H](CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)NC(=O)C(C)N

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.1120409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  10  5
27  11  3
12  29  5
14  21  6
17  4  5
13  9  5

$$$$