68116068
  -OEChem-05142413432D

 55 56  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
    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
    4.2690   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6822    0.0000 C   0  0  1  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
    6.0290   -0.1476    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
    5.1350   -1.6822    0.0000 C   0  0  0  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
    4.2690   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.6838    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
    2.4030   -1.6822    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
    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
    5.1285    0.1678    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
    6.5629    0.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3059    0.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    1.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    0.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    1.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.9938    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
    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
    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
    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 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
 12  4  1  1  0  0  0
  4 48  1  0  0  0  0
  5 17  1  0  0  0  0
  5 49  1  0  0  0  0
  6 22  2  0  0  0  0
  7 25  2  0  0  0  0
 13  8  1  1  0  0  0
  8 25  1  0  0  0  0
  8 43  1  0  0  0  0
 26  9  1  6  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  6  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  6  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68116068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAGAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgIQCAAAD3/hgMYCCALABgCIAgHQGAAAAAAgIAAACIGIA0gCVBIBoAAXUAAF1gCYIQO87PzPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3,5,5,7,7-pentamethyl-1-oxo-4a,6-dihydro-4H-isochromen-4-yl]-2-amino-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3,5,5,7,7-pentamethyl-1-oxo-4a,6-dihydro-4H-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>,6<I>S</I>)-3-(dichloromethyl)-6,8-dihydroxy-3,5,5,7,7-pentamethyl-1-oxo-4<I>a</I>,6-dihydro-4<I>H</I>-isochromen-4-yl]-2-aminopropanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3,5,5,7,7-pentamethyl-1-oxo-4a,6-dihydro-4H-isochromen-4-yl]-2-aminopropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(3S,4R,4aR,6S)-3-[bis(chloranyl)methyl]-3,5,5,7,7-pentamethyl-6,8-bis(oxidanyl)-1-oxidanylidene-4a,6-dihydro-4H-isochromen-4-yl]-2-azanyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-1-keto-3,5,5,7,7-pentamethyl-4a,6-dihydro-4H-isochromen-4-yl]-2-amino-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28Cl2N2O5/c1-7(21)12(24)22-10-9-8(13(25)27-18(10,6)15(19)20)11(23)17(4,5)14(26)16(9,2)3/h7,9-10,14-15,23,26H,21H2,1-6H3,(H,22,24)/t7-,9+,10+,14-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UXIDRZLOXMXZTE-WAQKQTEISA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
422.1375274

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28Cl2N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
423.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1C2C(=C(C(C(C2(C)C)O)(C)C)O)C(=O)OC1(C)C(Cl)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N[C@@H]1[C@H]2C(=C(C([C@H](C2(C)C)O)(C)C)O)C(=O)O[C@]1(C)C(Cl)Cl)N

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.1375274

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
11  28  6
16  24  6
12  4  5
13  8  5
26  9  6

$$$$