24979313
  -OEChem-05132407132D

 62 64  0     1  0  0  0  0  0999 V2000
    5.2619   -2.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    1.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -4.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    2.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6119    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1456    3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1366    1.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    1.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    0.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    2.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -1.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8359    3.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426    2.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    2.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    3.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    2.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555    2.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4488    2.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -0.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    4.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5318    4.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    2.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    2.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520    3.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7308    4.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963    4.7785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 52  1  0  0  0  0
  9 18  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 17 22  1  0  0  0  0
 17 27  2  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 29  2  0  0  0  0
 24 28  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24979313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
793

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEgBAAAAHgAQAAAADRzhmAYzCIPABACIAiXSWACCAAAkAAAIiAGICMiIZjaAtTiWMQAu5yOIqceayKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-N-isopentyl-2-(3-oxo-1H-isobenzofuran-1-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-N-(3-methylbutyl)-2-(3-oxo-1H-isobenzofuran-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-<I>N</I>-(3-methylbutyl)-2-(3-oxo-1<I>H</I>-2-benzofuran-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-(3-methylbutyl)-2-(3-oxidanylidene-1H-2-benzofuran-1-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-amino-1-butyl-2,4-diketo-pyrimidin-5-yl)-N-isoamyl-2-phthalidyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N4O5/c1-4-5-11-27-20(24)19(21(29)25-23(27)31)26(12-10-14(2)3)18(28)13-17-15-8-6-7-9-16(15)22(30)32-17/h6-9,14,17H,4-5,10-13,24H2,1-3H3,(H,25,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
BIOYOQZOHLVKRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
442.22162007

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C(=C(C(=O)NC1=O)N(CCC(C)C)C(=O)CC2C3=CC=CC=C3C(=O)O2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C(=C(C(=O)NC1=O)N(CCC(C)C)C(=O)CC2C3=CC=CC=C3C(=O)O2)N

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.22162007

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  14  3
15  18  8
15  23  8
17  22  8
17  27  8
22  29  8
27  30  8
29  31  8
30  31  8
7  18  8
7  25  8
8  23  8
8  25  8

$$$$