60074547
  -OEChem-05132407242D

 52 56  0     1  0  0  0  0  0999 V2000
    7.6651    1.4471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    2.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1441    3.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.5797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4026    0.7717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9422    1.2690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9889   -0.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7523    1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1427    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7304    2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1989    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5494    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7250    2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5439    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1317    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    1.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942    0.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    2.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    2.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    1.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227    2.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299    2.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404    1.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332    1.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3346    4.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850    0.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0894    3.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7961    0.3174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7483    1.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  6  0  0  0
  3 37  1  0  0  0  0
 12  4  1  6  0  0  0
  4 38  1  0  0  0  0
 14  5  1  1  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 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 46  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  2  0  0  0  0
 10 22  1  0  0  0  0
 10 49  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 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  1  0  0  0
 13 33  1  0  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 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  1  0  0  0  0
 28 48  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>
60074547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgQQCAAADBzl3wa98P/NlgigAzZnZACCgC0xErAJ2aA4dJiLeOLg2dGeZAhvkAL7yCewgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[2-(1H-indol-3-yl)ethylthio]methyl]oxolane-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-2-(6-aminopurin-9-yl)-5-[2-(1<I>H</I>-indol-3-yl)ethylsulfanylmethyl]oxolane-3,4-diol

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S)-2-adenin-9-yl-5-[[2-(1H-indol-3-yl)ethylthio]methyl]tetrahydrofuran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6O3S/c21-18-15-19(24-9-23-18)26(10-25-15)20-17(28)16(27)14(29-20)8-30-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,27-28H,5-6,8H2,(H2,21,23,24)/t14-,16-,17-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MDJORWDEFGCTEW-WVSUBDOOSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
426.14740976

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCSCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCSC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.14740976

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  5
16  18  8
18  22  8
21  23  8
21  25  8
23  24  8
23  27  8
24  28  8
27  29  8
28  30  8
29  30  8
11  3  6
12  4  6
14  5  5
5  16  8
5  17  8
6  17  8
6  18  8
7  16  8
7  26  8
8  24  8
8  25  8
9  22  8
9  26  8

$$$$