645373
  -OEChem-04242408372D

 52 54  0     0  0  0  0  0  0999 V2000
    3.7320    1.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.6432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7690    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796    2.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    1.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    2.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    2.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -0.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -2.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -1.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -1.0939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453   -2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2356   -3.1811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    0.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    3.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1830    1.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6044    4.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6863    2.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910   -3.7465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -3.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648   -3.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 19  2  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAQAAAADAjhngYzsJfMFACoAydydACCgC0nEKAJ2IGoVMiIaCrA2TCUIIgqlyLIiGcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N5O3/c1-23-16-15(17(25)22-19(23)26)24(18(21-16)20-11-7-13-27-2)12-6-10-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,20,21)(H,22,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UMRGHGAXWBFUTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
371.19573968

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
371.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCOC)CCCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCOC)CCCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
88.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.19573968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  13  8
10  15  8
17  22  8
17  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  10  8
4  12  8
5  13  8
5  19  8
7  12  8
7  13  8
8  15  8
8  19  8

$$$$