60079151
  -OEChem-05092407292D

 55 59  0     1  0  0  0  0  0999 V2000
    9.9995    3.9435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9978    2.9418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9961    1.9435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598    3.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3052    1.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    5.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    1.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355    0.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    1.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -1.1174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    0.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -3.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9978    2.9453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9995    3.9453    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0462    2.6379    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0490    4.2559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9978    2.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416    5.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3192    0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233   -0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573   -2.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -4.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -4.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   -2.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -4.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -5.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454   -5.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -6.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5515    3.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368    4.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558    5.2928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7643    5.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8895    1.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392    0.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    6.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602   -1.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452   -1.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4467   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    1.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -3.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678   -2.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -2.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -4.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -5.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -6.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743   -6.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
 14  5  1  1  0  0  0
  5 40  1  0  0  0  0
  6 15  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 44  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  2  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  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
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 32 34  1  0  0  0  0
 32 53  1  0  0  0  0
 33 34  2  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60079151

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
723

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHwAQCAAADFzhnxY98P/NlgCgAzZnZACCgC0xEqAJ2aA4dJiLeOLA2dGeZAhvkALbyCfwsMIOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-3-(trifluoromethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]-9-purinyl]-3-(trifluoromethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-5-(hydroxymethyl)-2-[6-[2-(1<I>H</I>-indol-3-yl)ethylamino]purin-9-yl]-3-(trifluoromethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-3-(trifluoromethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-3-(trifluoromethyl)oxolane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-methylol-3-(trifluoromethyl)tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21F3N6O4/c22-21(23,24)20(33)16(32)14(8-31)34-19(20)30-10-29-15-17(27-9-28-18(15)30)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16,19,26,31-33H,5-6,8H2,(H,25,27,28)/t14?,16?,19?,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CKMVMJDOJBZQDS-PTSMCYBESA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
478.15763766

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21F3N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
478.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)C5[C@](C(C(O5)CO)O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.15763766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  20  8
10  24  8
12  23  8
12  24  8
13  29  8
13  30  8
17  19  3
20  22  8
22  23  8
27  28  8
27  30  8
28  29  8
28  31  8
29  32  8
31  33  8
32  34  8
33  34  8
14  5  5
15  6  3
16  8  3
8  20  8
8  21  8
9  21  8
9  22  8

$$$$