71857
  -OEChem-05142401412D

 48 50  0     1  0  0  0  0  0999 V2000
    7.7654    3.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    1.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3473    3.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.3273    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010    3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688    2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.6334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    0.1327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    0.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    1.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259    2.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    1.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3084    3.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9581    3.6609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    4.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3327    1.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5399    3.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 45  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  4 47  1  0  0  0  0
  5 27  1  0  0  0  0
  5 48  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 18 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAQCAAADBzhngY3tpfMEgCoAydzdACCgC03MKAJ2IGu3MiLfirC2TOUcIks1zPZmGfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]ethyl]-1,3-dimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_NAME>
7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[2-[[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]amino]ethyl]-1,3-dimethyl-purine-2,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]ethyl]-1,3-dimethyl-xanthine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WMCMJIGLYZDKRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
375.15426879

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
375.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.15426879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  1  3
10  14  8
10  18  8
12  14  8
12  17  8
20  23  8
20  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  12  8
6  18  8
8  14  8
8  19  8
9  17  8
9  19  8

$$$$