24980937
  -OEChem-04232407172D

 60 61  0     0  0  0  0  0  0999 V2000
    2.0000    5.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 25  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 14  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 53  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 24  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24980937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAEAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgBQAAABrAjhmAYzAIPABACIAiVSUACCAAAkAAQIiIGIBOiKYDqA1TGVIQholyKYi9cYiACOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[(6-amino-1-butyl-2,4-dioxo-pyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxo-propyl]-4-bromo-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[(6-amino-1-butyl-2,4-dioxo-5-pyrimidinyl)-(2-methoxyethyl)amino]-3-oxopropyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxopropyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-3-oxopropyl]-4-bromobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-(2-methoxyethyl)amino]-3-oxidanylidene-propyl]-4-bromanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[(6-amino-1-butyl-2,4-diketo-pyrimidin-5-yl)-(2-methoxyethyl)amino]-3-keto-propyl]-4-bromo-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28BrN5O5/c1-3-4-11-27-18(23)17(20(30)25-21(27)31)26(12-13-32-2)16(28)9-10-24-19(29)14-5-7-15(22)8-6-14/h5-8H,3-4,9-13,23H2,1-2H3,(H,24,29)(H,25,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
RKFDTCGNUOGENN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
509.12738

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28BrN5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
510.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C(=C(C(=O)NC1=O)N(CCOC)C(=O)CCNC(=O)C2=CC=C(C=C2)Br)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C(=C(C(=O)NC1=O)N(CCOC)C(=O)CCNC(=O)C2=CC=C(C=C2)Br)N

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.12738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  14  8
13  20  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
7  14  8
7  18  8
9  18  8
9  20  8

$$$$