53244711
  -OEChem-06191309272D

 52 56  0     1  0  0  0  0  0999 V2000
    8.3434    2.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894    1.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6932    3.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957    5.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    1.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.7964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -0.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -4.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    2.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9298    1.9588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8832    3.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9326    3.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6253    4.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -0.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -3.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -3.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4343    2.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3173    1.8629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872    3.8787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3204    3.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2444    5.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    4.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2563    1.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591    3.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8228    0.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051    5.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -1.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -2.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439   -2.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -3.8791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -3.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -5.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -6.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -6.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.9944    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 37  1  0  0  0  0
 13  3  1  1  0  0  0
  3 38  1  0  0  0  0
  4 15  1  0  0  0  0
  4 40  1  0  0  0  0
 12  5  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  6  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53244711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgAQCAAADBzhnwY18P/NlgCgAyZjZACCgC0xEqAJ2aA4dJiLeOLA2dGeZAhvkALbyCfwsIIOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-24-15-18(22-9-23-19(15)26)21-6-5-12-7-11-3-1-2-4-13(11)25-12/h1-4,7,9-10,14,16-17,20,25,27-29H,5-6,8H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BWURXSTZXPDZIH-WVSUBDOOSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
410.170253

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
410.42648

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=C(N2)CCNC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(N2)CCNC3=NC=NC4=C3N=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.170253

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  8
10  24  8
14  15  6
16  18  8
18  19  8
11  2  5
22  26  8
24  25  8
24  27  8
25  26  8
25  28  8
27  29  8
28  30  8
29  30  8
13  3  5
12  5  6
5  16  8
5  17  8
6  17  8
6  18  8
7  16  8
7  23  8
9  19  8
9  23  8

$$$$