2570993
  -OEChem-04232406212D

 42 43  0     0  0  0  0  0  0999 V2000
    2.0000    4.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    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
   10.6603   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 N   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
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    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
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    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
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    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
    8.3082   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2570993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgBQAAABrAShkAYzDoNABACIAqHSWAKCCAAgIAQIiAFOCOiNJjqMsR6GOCCsxzMKqleiQAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] 2-(4-bromophenoxy)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-bromophenoxy)acetic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)acetate

> <PUBCHEM_IUPAC_NAME>
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-bromophenoxy)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[4-azanyl-1,3-dimethyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]-2-oxidanylidene-ethyl] 2-(4-bromanylphenoxy)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-bromophenoxy)acetic acid [2-(4-amino-2,6-diketo-1,3-dimethyl-pyrimidin-5-yl)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16BrN3O6/c1-19-14(18)13(15(23)20(2)16(19)24)11(21)7-26-12(22)8-25-10-5-3-9(17)4-6-10/h3-6H,7-8,18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WPQFCECLBOQSBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
425.02225

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16BrN3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
426.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)COC2=CC=C(C=C2)Br)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)COC2=CC=C(C=C2)Br)N

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.02225

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
8  12  8
8  14  8
9  13  8
9  14  8

$$$$