68115948
  -OEChem-05072417012D

 50 51  0     1  0  0  0  0  0999 V2000
    8.4384   -1.5216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4317    0.2104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -3.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    0.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    0.8524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    2.8723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0290   -0.1476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -0.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9350   -0.6614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -2.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    2.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9943    2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744   -1.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629    0.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -1.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -1.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -2.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -3.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -2.8582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    1.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5550   -0.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9698   -0.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    0.7447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8588    2.9822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    3.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4538    3.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    2.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    3.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667    2.5685    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 19  1  0  0  0  0
 13  4  1  6  0  0  0
  4 42  1  0  0  0  0
 15  5  1  1  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 19  2  0  0  0  0
  8 24  2  0  0  0  0
 12  9  1  1  0  0  0
  9 24  1  0  0  0  0
  9 37  1  0  0  0  0
 25 10  1  6  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  6  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  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 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68115948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAGAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgIQCAAAD3/hgMYCCALABgCIAgHQGAAAAAAgIAAACIGIA0gDVBIBoAAXUAAH1gCZIQP+7PzPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(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]-2-aminopropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(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]-2-aminopropanamide

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(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]-2-azanyl-propanamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24Cl2N2O6/c1-5(19)12(24)20-9-6-7(13(25)26-16(9,4)14(17)18)10(22)15(2,3)11(23)8(6)21/h5-6,8-9,11,14,21-23H,19H2,1-4H3,(H,20,24)/t5-,6-,8+,9+,11-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DHFBKOKCZJIRJN-XKHATUGISA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
410.1011419

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24Cl2N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
411.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(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]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>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.1011419

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
25  10  6
11  27  6
16  23  6
13  4  6
15  5  5
12  9  5

$$$$