68898
  -OEChem-04192421482D

 50 52  0     0  0  0  0  0  0999 V2000
   12.6580    3.6530    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    2.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -0.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828    2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3903    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0116    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6795    3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    0.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1912    0.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9731    1.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764    2.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754    2.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902    1.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -2.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977    1.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6191    4.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7829    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2042    4.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgIAAAAADE7hliY3vpcMFACoASfzfACCiC03NaAJ2AGuXsiPbirFezqXOKisxzPaqGeAQAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-chlorophenoxy)-2-methyl-propyl] 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetic acid [2-(4-chlorophenoxy)-2-methylpropyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-chlorophenoxy)-2-methylpropyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

> <PUBCHEM_IUPAC_NAME>
[2-(4-chlorophenoxy)-2-methylpropyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(4-chloranylphenoxy)-2-methyl-propyl] 2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,6-diketo-1,3-dimethyl-purin-7-yl)acetic acid [2-(4-chlorophenoxy)-2-methyl-propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)10-28-14(25)9-24-11-21-16-15(24)17(26)23(4)18(27)22(16)3/h5-8,11H,9-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ICVMNUSJJHSLLM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
420.1200475

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21ClN4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
420.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(COC(=O)CN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(COC(=O)CN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
94

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.1200475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  14  8
10  19  8
13  14  8
13  18  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  13  8
7  19  8
8  14  8
8  20  8
9  18  8
9  20  8

$$$$