68116110
  -OEChem-04252407592D

 60 61  0     1  0  0  0  0  0999 V2000
    8.4384   -2.6247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   -0.8926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -4.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    3.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -0.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    1.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    4.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0290   -1.2506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.2853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9350   -1.7644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    1.2592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9943    1.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5748    3.2791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4466    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744   -2.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879   -0.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -2.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -2.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -3.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -4.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -3.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    0.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5550   -1.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396   -0.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8588    1.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    2.2897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4538    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667    1.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0343    3.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428    2.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870    2.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7503    3.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0966    4.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228    4.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
 15  4  1  6  0  0  0
  4 47  1  0  0  0  0
 17  5  1  1  0  0  0
  5 48  1  0  0  0  0
  6 20  1  0  0  0  0
  6 49  1  0  0  0  0
  7 21  2  0  0  0  0
  8 26  2  0  0  0  0
  9 29  2  0  0  0  0
 14 10  1  1  0  0  0
 10 26  1  0  0  0  0
 10 42  1  0  0  0  0
 27 11  1  6  0  0  0
 11 29  1  0  0  0  0
 11 54  1  0  0  0  0
 30 12  1  1  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  6  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  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 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68116110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
803

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAGAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgIQCAAAD3/hgMYCCALABgCIAgHQGAAAAAAgIAAACIGIA0gDVBIBoCAXUAAH1gCZIQP+7PzPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1S)-2-[[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3,7,7-trimethyl-1-oxo-4,4a,5,6-tetrahydroisochromen-4-yl]amino]-1-methyl-2-oxo-ethyl]-2-amino-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(2S)-1-[[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3,7,7-trimethyl-1-oxo-4,4a,5,6-tetrahydro-2-benzopyran-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(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-(dichloromethyl)-5,6,8-trihydroxy-3,7,7-trimethyl-1-oxo-4,4<I>a</I>,5,6-tetrahydroisochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(2S)-1-[[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3,7,7-trimethyl-1-oxo-4,4a,5,6-tetrahydroisochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(2S)-1-[[(3S,4R,4aR,5R,6R)-3-[bis(chloranyl)methyl]-3,7,7-trimethyl-5,6,8-tris(oxidanyl)-1-oxidanylidene-4,4a,5,6-tetrahydroisochromen-4-yl]amino]-1-oxidanylidene-propan-2-yl]-2-azanyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S)-2-[[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-1-keto-3,7,7-trimethyl-4,4a,5,6-tetrahydroisochromen-4-yl]amino]-2-keto-1-methyl-ethyl]-2-amino-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H29Cl2N3O7/c1-6(22)14(28)23-7(2)15(29)24-11-8-9(16(30)31-19(11,5)17(20)21)12(26)18(3,4)13(27)10(8)25/h6-8,10-11,13,17,25-27H,22H2,1-5H3,(H,23,28)(H,24,29)/t6-,7-,8-,10+,11+,13-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GHEVYZZINPQNFE-HNQGQOLZSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
481.1382557

> <PUBCHEM_MOLECULAR_FORMULA>
C19H29Cl2N3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
482.4

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

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

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.1382557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  10  5
27  11  6
30  12  5
13  32  6
18  25  6
15  4  6
17  5  5

$$$$