2955848
  -OEChem-05221319542D

 41 44  0     0  0  0  0  0  0999 V2000
    3.7320    0.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9126    3.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9874    2.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796    1.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7690    1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8844    3.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    1.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    2.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1830    0.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5044    3.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9504    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2955848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uAAAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgBwAAAHgAQAAAACAzBlgc3/pfMFACoASdzdACCiC03MqAJ2AGu/MidbirE+bu0MKpu1zvO6GewUAMAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-yl)-2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,3-benzodioxol-5-yl)-2-(2,6-diketo-1,3-dimethyl-purin-7-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N5O5/c1-19-14-13(15(23)20(2)16(19)24)21(7-17-14)6-12(22)18-9-3-4-10-11(5-9)26-8-25-10/h3-5,7H,6,8H2,1-2H3,(H,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
DIRBTUBCJXDOHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
357.107319

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
357.3208

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.107319

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  14  8
20  22  8
20  24  8
21  22  8
21  23  8
23  25  8
24  25  8
6  11  8
6  16  8
7  12  8
7  15  8
8  14  8
8  15  8
9  12  8
9  16  8

$$$$