123807
  -OEChem-05072400442D

 45 48  0     1  0  0  0  0  0999 V2000
    2.7166    0.0228    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    1.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    0.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    2.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    4.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -0.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.9772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -1.7819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5232    1.0854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5249    2.0854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5744    2.3961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5827   -3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -4.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591    0.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252    0.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    2.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -3.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -2.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -2.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -5.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -4.4717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -3.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -4.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -4.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -5.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    3.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    3.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -3.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -0.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8980    0.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9009    2.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    4.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
 12  3  1  1  0  0  0
  3 43  1  0  0  0  0
 13  4  1  1  0  0  0
  4 44  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
 11  6  1  6  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 41  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 25  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  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 20  1  6  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAEAAAAAAAAAAAAAAAAAeJEAAAsAAAAAAAAAFgB+AAAHgIQCAAACDzhlwYF8L/MFgCgAQZhZACAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclopentylamino)-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-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20ClN5O4/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)/t8-,10-,11-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XSMYYYQVWPZWIZ-IDTAVKCVSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
369.1203818

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20ClN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
369.80

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.1203818

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  23  8
10  25  8
14  20  6
21  22  8
22  23  8
12  3  5
13  4  5
11  6  6
6  21  8
6  24  8
8  22  8
8  24  8
9  21  8
9  25  8

$$$$