10048546
  -OEChem-04252412202D

 54 58  0     1  0  0  0  0  0999 V2000
    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  1  0  0  0  0  0  0  0  0  0
    8.0462    2.6379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9995    3.9453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0490    4.2559    0.0000 C   0  0  1  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
    9.9978    2.9435    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
   10.9978    2.9418    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
    5.0573    1.3826    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
    7.4337    2.5420    0.0000 H   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
    7.4368    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
    9.9114    1.8637    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
   11.6178    2.9407    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
    6.4602   -1.4273    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
    4.5203    1.6926    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 12  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  1  0  0  0
  2 38  1  0  0  0  0
 13  3  1  1  0  0  0
  3 39  1  0  0  0  0
  4 15  1  0  0  0  0
  4 41  1  0  0  0  0
 12  5  1  6  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 45  1  0  0  0  0
  9 20  1  0  0  0  0
  9 25  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  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
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  6  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  3  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  2  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10048546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQCAAADFzhnwY98P/NlgDgGzZnZAiCgC0xEqAJ2aA4dJiLeOLA2dGeZAhvkALbyCfwsMIOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N6O4/c1-2-22(31)18(30)16(10-29)32-21(22)28-12-27-17-19(25-11-26-20(17)28)23-8-7-13-9-24-15-6-4-3-5-14(13)15/h1,3-6,9,11-12,16,18,21,24,29-31H,7-8,10H2,(H,23,25,26)/t16-,18-,21-,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KWINNLCBEILFSY-LVOPCWDJSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
434.17025320

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
434.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NCCC4=CNC5=CC=CC=C54)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCCC4=CNC5=CC=CC=C54)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.17025320

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  27  8
10  28  8
14  15  6
16  19  8
19  20  8
11  2  5
24  26  8
24  28  8
26  27  8
26  29  8
27  30  8
29  31  8
13  3  5
30  32  8
31  32  8
12  5  6
5  16  8
5  18  8
6  18  8
6  19  8
7  16  8
7  25  8
9  20  8
9  25  8

$$$$