71296922
  -OEChem-05032422152D

 48 50  0     1  0  0  0  0  0999 V2000
    4.2904    5.2921    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5590    6.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9050    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087    7.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5112    9.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    5.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    2.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    5.2921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    3.7921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    6.0473    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0970    6.3547    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0987    7.3547    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1482    7.6654    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1565    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8408    8.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    3.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183    4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328    5.9514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989    5.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360    7.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764    1.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    2.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    2.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    0.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.9164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.0912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.9821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    9.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    8.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    4.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4718    6.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4747    7.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    9.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 44  1  0  0  0  0
  4 14  1  0  0  0  0
  4 45  1  0  0  0  0
  5 21  1  0  0  0  0
  5 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  8 40  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 22  2  0  0  0  0
 10 26  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71296922

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAEAAAAAAAAAAAAAAAAAeJEAAAsAAAAAAAAAFgB+AAAHgIQCAAACDzhlwYF8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-chloro-6-(cyclopentylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrate

> <PUBCHEM_IUPAC_NAME>
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20ClN5O4.H2O/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14;/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20);1H2

> <PUBCHEM_IUPAC_INCHIKEY>
KBXPPBVZVGWZSS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
387.1309465

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22ClN5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
387.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)C4C(C(C(O4)CO)O)O.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)C4C(C(C(O4)CO)O)O.O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.1309465

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  8
10  26  8
11  24  8
11  26  8
15  21  3
22  23  8
23  24  8
13  3  3
14  4  3
12  7  3
7  22  8
7  25  8
9  23  8
9  25  8

$$$$