441189
 OpenBabel05082101102D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.2690    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    3.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    1.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    7.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    7.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    7.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    7.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    4.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    8.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    8.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    6.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    6.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784    7.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    6.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    7.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    8.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
441189

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
273

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQAAAACAjBlgQHsBfJkACoAQdxdACAgC2XEKABUYGoVECASAhASCAUAIgIFyJAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine

>  <PUBCHEM_IUPAC_CAS_NAME>
1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-dimethyl-7<I>H</I>-purine-2,6-dione;ethane-1,2-diamine

>  <PUBCHEM_IUPAC_NAME>
1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethylamine;theophylline

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8N4O2.C2H8N2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h3H,1-2H3,(H,8,9);1-4H2

>  <PUBCHEM_IUPAC_INCHIKEY>
LHRHXWBJUQKYEL-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
240.133474

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16N6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
240.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.133474

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  11  8
3  12  8
3  9  8
4  11  8
4  12  8
5  10  8
5  15  8
6  15  8
6  9  8
9  10  8

$$$$
