444020
  -OEChem-04162413502D

 39 39  0     1  0  0  0  0  0999 V2000
    3.7690    1.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.0465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7690    1.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    2.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    2.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    2.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    2.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 29  1  0  0  0  0
 12  2  1  6  0  0  0
  2 30  1  0  0  0  0
 13  3  1  6  0  0  0
  3 31  1  0  0  0  0
 14  4  1  1  0  0  0
  4 32  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
 10  8  1  6  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
263

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHgAQCAAADHzhgAYAAALAAgAAAAAAAAAAAAAAAAAAAIAIAAADEAIAgAAEQAAHEACRAAHw8DcOAAAAAAAAAABCgAKUABCgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,3R,4S,5S)-5-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_NAME>
(1S,2S,3R,4S,5S)-5-(1,3-dihydroxypropan-2-ylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,3R,4S,5S)-5-[1,3-bis(oxidanyl)propan-2-ylamino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,3R,4S,5S)-5-[(2-hydroxy-1-methylol-ethyl)amino]-1-methylol-cyclohexane-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FZNCGRZWXLXZSZ-CIQUZCHMSA-N

> <PUBCHEM_XLOGP3_AA>
-4.1

> <PUBCHEM_EXACT_MASS>
267.13180201

> <PUBCHEM_MOLECULAR_FORMULA>
C10H21NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
267.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)NC(CO)CO

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.13180201

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9  1  6
12  2  6
13  3  6
14  4  5
10  8  6

$$$$