9912
  -OEChem-05052415472D

 57 58  0     1  0  0  0  0  0999 V2000
    6.0382    3.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.2594    7.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   14.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   14.0918    0.0000 O   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
    6.6596    5.7382    0.0000 N   0  0  3  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    1.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   11.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    4.5815    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3919    4.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    5.5320    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
    3.1350    2.1200    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
    2.2690    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    6.6887    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
    7.3274    4.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487    6.8950    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
    4.4330   12.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   12.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   11.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   12.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   10.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   13.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778    3.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    4.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    4.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    6.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    5.6193    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
    6.9497    7.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564    6.7761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8659    4.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7415    4.5324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    5.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9693    6.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626    6.8076    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
    8.8661    7.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   12.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   10.7818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8360   12.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    9.9718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991   14.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  2  0  0  0  0
  4 23  1  0  0  0  0
  4 52  1  0  0  0  0
  5 31  1  0  0  0  0
  5 57  1  0  0  0  0
  6 31  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 20 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 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB4AAAHgAACAAADBzhngY/uJcMEgCoAzf3fACCgC03EqAJ2CG4fNiKfvrA3bGUcYhuxyPY2eaYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-purine-2,6-dione;nicotinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione;pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[3-[2-hydroxyethyl(methyl)amino]-2-oxidanyl-propyl]-1,3-dimethyl-purine-2,6-dione;pyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-xanthine;nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
GEPMAHVDJHFBJI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
434.19138257

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26N6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
434.4

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

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

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.19138257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  1  3
10  19  8
10  21  8
11  17  8
11  18  8
12  29  8
12  30  8
16  17  8
16  19  8
26  27  8
26  29  8
27  28  8
28  30  8
7  16  8
7  18  8
9  17  8
9  21  8

$$$$