
 CHEMBL456125

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.4242    2.0784    1.6765 C   0  0  0  0  0
    2.2087    0.9196    0.7115 C   0  0  0  0  0
    2.8980    1.0815   -0.6516 C   0  0  0  0  0
    4.3570    1.1482   -0.5496 N   0  0  0  0  0
    5.0197    2.3550   -0.3637 C   0  0  0  0  0
    6.3467    2.3664   -0.0520 C   0  0  0  0  0
    7.1561    1.2002    0.0262 C   0  0  0  0  0
    8.3423    1.2515    0.3390 O   0  0  0  0  0
    6.4718    0.0336   -0.3173 N   0  0  0  0  0
    5.0841   -0.0538   -0.5369 C   0  0  0  0  0
    4.5305   -1.1446   -0.7088 O   0  0  0  0  0
    7.2607   -1.1858   -0.4585 C   0  0  0  0  0
    7.7020   -1.4246   -1.9100 C   0  0  0  0  0
    8.6280   -0.3446   -2.4552 C   0  0  0  0  0
    6.7350    3.6599    0.1638 N   0  0  0  0  0
    5.6704    4.5188   -0.0476 C   0  0  0  0  0
    4.6108    3.7046   -0.4235 C   0  0  0  0  0
    3.4017    4.1537   -0.8010 O   0  0  0  0  0
    5.7741    5.9688    0.1412 C   0  0  0  0  0
    6.9536    6.6570   -0.1647 C   0  0  0  0  0
    7.0253    8.0459   -0.0113 C   0  0  0  0  0
    5.9245    8.7705    0.4478 C   0  0  0  0  0
    4.7430    8.0975    0.7432 C   0  0  0  0  0
    4.6801    6.7050    0.6187 C   0  0  0  0  0
    6.1033   10.1216    0.5206 O   0  0  0  0  0
    5.3288   10.8312    1.4766 C   0  0  0  0  0
    4.2918   11.7605    0.8296 C   0  0  0  0  0
    3.4332   11.3254    0.0638 O   0  0  0  0  0
    4.4359   13.0804    1.2335 N   0  0  0  0  0
    3.6654   14.1992    0.8567 C   0  0  0  0  0
    2.5975   14.1546   -0.0406 C   0  0  0  0  0
    1.8911   15.3221   -0.3591 C   0  0  0  0  0
    2.2510   16.5358    0.2214 C   0  0  0  0  0
    3.3118   16.5955    1.1189 C   0  0  0  0  0
    4.0158   15.4297    1.4330 C   0  0  0  0  0
    1.2988   18.1098   -0.2107 Br  0  0  0  0  0
    1.8520    1.9162    2.5953 H   0  0  0  0  0
    2.0911    3.0251    1.2418 H   0  0  0  0  0
    3.4750    2.1726    1.9661 H   0  0  0  0  0
    1.1310    0.8107    0.5423 H   0  0  0  0  0
    2.5513   -0.0037    1.1926 H   0  0  0  0  0
    2.5131    1.9525   -1.1883 H   0  0  0  0  0
    2.6305    0.2156   -1.2701 H   0  0  0  0  0
    6.6664   -2.0454   -0.1269 H   0  0  0  0  0
    8.1406   -1.1443    0.1934 H   0  0  0  0  0
    6.8236   -1.4993   -2.5616 H   0  0  0  0  0
    8.2233   -2.3876   -1.9627 H   0  0  0  0  0
    8.1224    0.6239   -2.5172 H   0  0  0  0  0
    8.9583   -0.6036   -3.4659 H   0  0  0  0  0
    9.5170   -0.2336   -1.8263 H   0  0  0  0  0
    7.6675    3.9315    0.4492 H   0  0  0  0  0
    3.4438    5.1052   -0.9967 H   0  0  0  0  0
    7.8260    6.1341   -0.5482 H   0  0  0  0  0
    7.9470    8.5661   -0.2610 H   0  0  0  0  0
    3.8454    8.6273    1.0486 H   0  0  0  0  0
    3.7556    6.2056    0.9020 H   0  0  0  0  0
    6.0426   11.4274    2.0547 H   0  0  0  0  0
    4.8211   10.1982    2.2134 H   0  0  0  0  0
    5.1954   13.2802    1.8715 H   0  0  0  0  0
    2.2898   13.2284   -0.5163 H   0  0  0  0  0
    1.0644   15.2687   -1.0630 H   0  0  0  0  0
    3.5997   17.5378    1.5774 H   0  0  0  0  0
    4.8412   15.5017    2.1368 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
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 13 14  1  0  0  0
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 27 28  2  0  0  0
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 29 59  1  0  0  0
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 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
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 34 35  2  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL456125

>  <PubChem CID>
44587956

>  <Formula>
C26H27BrN4O5

>  <Molecular Weight>
555.429000

>  <IUPAC Name>
N-(4-bromophenyl)-2-[4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=C2O)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=C2O)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C26H27BrN4O5/c1-3-13-30-23-22(25(34)31(14-4-2)26(30)35)29-21(24(23)33)16-5-11-19(12-6-16)36-15-20(32)28-18-9-7-17(27)8-10-18/h5-12,29,33H,3-4,13-15H2,1-2H3,(H,28,32)

>  <InChI Key>
IDZLUCZVCCNUTR-UHFFFAOYSA-N

