2733579
  -OEChem-05082415292D

 37 39  0     1  0  0  0  0  0999 V2000
   10.2967    1.9313    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9610    0.4427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    2.5456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.4842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.4842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -0.4842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.4842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718    1.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3611    2.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009    3.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364    3.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    3.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
 14  4  1  1  0  0  0
  4 17  1  0  0  0  0
 11  5  1  1  0  0  0
  5 30  1  0  0  0  0
 12  6  1  6  0  0  0
  6 31  1  0  0  0  0
 13  7  1  6  0  0  0
  7 32  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  0  0  0  0
  9 16  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  1  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733579

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAEEAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAFgB8AAAHgJQCAABrB7xnic8zvLJlgCoAzT3TAaCiCAxZiQI2aF/brgfNvbFsp+neCjn8Bnf6hfa7KxOAAAgEAIDAAIAAEAgBAYABAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[(5-bromo-4-chloro-1<I>H</I>-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6S)-6-[(5-bromanyl-4-chloranyl-1H-indol-3-yl)oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DHJFFLKPAYHPHU-BYNIDDHOSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
420.95639

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13BrClNO7

> <PUBCHEM_MOLECULAR_WEIGHT>
422.61

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)C(=O)O)O)O)O)Cl)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Br

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.95639

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  19  8
10  20  8
15  16  5
17  18  8
17  20  8
18  19  8
18  21  8
19  22  8
21  23  8
22  24  8
23  24  8
14  4  5
11  5  5
12  6  6
13  7  6

$$$$