69923047
  -OEChem-04232409252D

 56 60  0     1  0  0  0  0  0999 V2000
    8.8312    3.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    3.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750    5.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5558    4.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5689    2.0906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -2.4166    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.7567   -0.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5689    0.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    2.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -4.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796    3.0411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2932    3.8511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8824    4.6591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8329    4.3485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8907   -1.2141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9771   -0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6430    4.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1526    1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -3.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172    2.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127    4.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    5.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3849    4.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -0.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -2.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -2.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -1.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    5.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1977    5.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -1.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7726    1.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    4.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907    6.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0580    4.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    2.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -5.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -5.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -6.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -6.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 13  2  1  6  0  0  0
  2 47  1  0  0  0  0
 14  3  1  6  0  0  0
  3 48  1  0  0  0  0
  4 20  1  0  0  0  0
  4 49  1  0  0  0  0
 12  5  1  1  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
 16  7  1  6  0  0  0
  7 23  1  0  0  0  0
  7 45  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  2  0  0  0  0
  9 21  2  0  0  0  0
  9 27  1  0  0  0  0
 10 23  1  0  0  0  0
 10 27  2  0  0  0  0
 11 25  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  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  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  1  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  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
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69923047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLEgAAsWAAAAAAAAFgB/gAAHgAQCAAADDzhnwY/8L/MFgCgAzZnZACCgC0xEqAJ2KA4dJiLeOLA2dGeZAhvkALbyCbwMAIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methyl-2-pyridinyl)-3-pyrrolidinyl]amino]-9-purinyl]oxolane-3,4-diol

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-methylpyridin-2-yl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N7O4/c1-11-2-3-14(21-6-11)26-5-4-12(7-26)25-18-15-19(23-9-22-18)27(10-24-15)20-17(30)16(29)13(8-28)31-20/h2-3,6,9-10,12-13,16-17,20,28-30H,4-5,7-8H2,1H3,(H,22,23,25)/t12-,13+,16+,17+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZMGZRZGNBJTPOV-JDLZUTDUSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
427.19680230

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N7O4

> <PUBCHEM_MOLECULAR_WEIGHT>
427.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C=C1)N2CCC(C2)NC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C=C1)N2CC[C@@H](C2)NC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.19680230

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  23  8
10  27  8
11  25  8
11  29  8
15  20  5
13  2  6
21  22  8
22  23  8
25  26  8
26  28  8
28  30  8
29  30  8
14  3  6
12  5  5
5  21  8
5  24  8
16  7  6
8  22  8
8  24  8
9  21  8
9  27  8

$$$$