3241703
  -OEChem-04182414212D

 59 61  0     0  0  0  0  0  0999 V2000
   10.1279   -3.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -4.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -1.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -0.5233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    0.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -2.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -3.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -1.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -1.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    2.5056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    1.9733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    1.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    2.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    3.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    2.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    3.1616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0226    4.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259    4.7888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8440    4.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -4.4115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -4.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -4.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 28  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4 25  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  2  0  0  0  0
  8 19  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 48  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
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3241703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgBgAAAHgAQAAAACAjhlwYDuBfMFACoAQdwfACAgC0HEKABUAG4VECASApAyCAcAIgIByLAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-purin-8-yl)methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3-methyl-2,6-dioxo-7-pentyl-8-purinyl)methyl]-1-piperazinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[[3-methyl-2,6-bis(oxidanylidene)-7-pentyl-purin-8-yl]methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(7-amyl-2,6-diketo-3-methyl-purin-8-yl)methyl]piperazine-1-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30N6O4/c1-4-6-7-8-25-14(20-16-15(25)17(26)21-18(27)22(16)3)13-23-9-11-24(12-10-23)19(28)29-5-2/h4-13H2,1-3H3,(H,21,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
FTEGQDPHHLIIRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
406.23285346

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)CN3CCN(CC3)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)CN3CCN(CC3)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.23285346

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  23  8
10  25  8
18  19  8
18  23  8
6  16  8
6  18  8
8  16  8
8  19  8
9  19  8
9  25  8

$$$$