68148883
  -OEChem-05042414122D

 47 51  0     1  0  0  0  0  0999 V2000
    5.7308   -0.6734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994    0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3454   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3491    1.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751   -0.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2751   -2.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -0.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -2.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -3.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -2.3714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5374    0.3892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5858    0.0818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5391    1.3892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5886    1.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2812    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8587   -1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289   -2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -1.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4393   -0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0234   -0.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0910    1.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    1.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004    3.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7333    2.3613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9122    0.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151    1.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4787   -1.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611    3.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259   -3.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998   -3.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -2.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -2.9386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    0.6437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -0.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  1  0  0  0
  3 36  1  0  0  0  0
 14  4  1  1  0  0  0
  4 37  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
 13  6  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 17  2  0  0  0  0
  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 20  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  6  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68148883

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLEgAA8QAAAAAAAAFgB/gAAHgQQCAAADBzh3wY98f/NlgigAzZnZACC0C1xGrAJ2bw4dJiLeOLg2dGeZAxvkALbyCfwsIIOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N6O4S/c19-15-12-16(24(7-21-12)17-14(27)13(26)10(6-25)28-17)23-18(22-15)29-11-5-20-9-4-2-1-3-8(9)11/h1-5,7,10,13-14,17,20,25-27H,6H2,(H2,19,22,23)/t10-,13-,14-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YBAQGFVGBGCWHZ-IWCJZZDYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
414.11102425

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N6O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)SC3=NC(=C4C(=N3)N(C=N4)C5C(C(C(O5)CO)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)SC3=NC(=C4C(=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.11102425

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  24  8
11  25  8
15  16  6
17  19  8
19  20  8
22  23  8
22  25  8
23  24  8
23  26  8
24  27  8
26  28  8
27  29  8
28  29  8
12  3  5
14  4  5
13  6  6
6  17  8
6  18  8
7  18  8
7  19  8
8  17  8
8  21  8
9  20  8
9  21  8

$$$$