
 CHEMBL370588

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.2797   -1.2598    3.0861 C   0  0  0  0  0
    4.4986   -0.9676    1.6059 C   0  0  0  0  0
    3.3964   -1.6194    0.7567 C   0  0  0  0  0
    3.6420   -2.6243    0.0942 O   0  0  0  0  0
    2.1604   -1.0013    0.8772 N   0  0  0  0  0
    0.9537   -1.3742    0.2478 C   0  0  0  0  0
    0.8602   -2.3768   -0.7219 C   0  0  0  0  0
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   -1.5227   -2.0265   -0.9012 C   0  0  0  0  0
   -1.4477   -1.0219    0.0578 C   0  0  0  0  0
   -0.2104   -0.6921    0.6245 C   0  0  0  0  0
   -3.1906   -2.4789   -1.6672 Br  0  0  0  0  0
    4.5121    0.4527    1.4358 O   0  0  0  0  0
    5.4869    0.9537    0.6173 C   0  0  0  0  0
    5.9181    2.2461    0.9094 C   0  0  0  0  0
    6.9519    2.8375    0.1687 C   0  0  0  0  0
    7.5661    2.1518   -0.8873 C   0  0  0  0  0
    7.0778    0.8749   -1.2040 C   0  0  0  0  0
    6.0422    0.2841   -0.4681 C   0  0  0  0  0
    8.6893    2.7491   -1.6268 C   0  0  0  0  0
    9.2934    4.0056   -1.5336 C   0  0  0  0  0
   10.3534    4.0582   -2.4680 C   0  0  0  0  0
   10.3891    2.8597   -3.1075 C   0  0  0  0  0
    9.3995    2.0709   -2.6022 N   0  0  0  0  0
   11.3242    2.5168   -4.1260 C   0  0  0  0  0
   11.3422    1.4138   -4.6628 O   0  0  0  0  0
   12.2022    3.5608   -4.4295 N   0  0  0  0  0
   12.2405    4.8063   -3.7783 C   0  0  0  0  0
   13.0935    5.6522   -4.0624 O   0  0  0  0  0
   11.2717    5.0456   -2.7881 N   0  0  0  0  0
   11.2649    6.3243   -2.0945 C   0  0  0  0  0
   13.1855    3.2850   -5.4573 C   0  0  0  0  0
    3.6769   -0.4830    3.5706 H   0  0  0  0  0
    5.2481   -1.2699    3.6040 H   0  0  0  0  0
    3.8055   -2.2322    3.2510 H   0  0  0  0  0
    5.4546   -1.4330    1.3268 H   0  0  0  0  0
    2.1282   -0.1874    1.4831 H   0  0  0  0  0
    1.7326   -2.9223   -1.0664 H   0  0  0  0  0
   -0.4176   -3.4825   -2.0539 H   0  0  0  0  0
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   -0.1781    0.0939    1.3753 H   0  0  0  0  0
    5.4686    2.7947    1.7330 H   0  0  0  0  0
    7.2728    3.8373    0.4466 H   0  0  0  0  0
    7.4856    0.2980   -2.0295 H   0  0  0  0  0
    5.6962   -0.7000   -0.7730 H   0  0  0  0  0
    8.9946    4.7958   -0.8562 H   0  0  0  0  0
    9.2313    1.1201   -2.9085 H   0  0  0  0  0
   12.0148    7.0135   -2.4923 H   0  0  0  0  0
   11.4765    6.1538   -1.0348 H   0  0  0  0  0
   10.2789    6.7862   -2.2038 H   0  0  0  0  0
   13.7035    4.1871   -5.7920 H   0  0  0  0  0
   12.6965    2.8209   -6.3194 H   0  0  0  0  0
   13.9178    2.5793   -5.0543 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 34  1  0  0  0
  1 35  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL370588

>  <PubChem CID>
11684701

>  <Formula>
C23H21BrN4O4

>  <Molecular Weight>
497.349000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C(=O)NC1=CC=C(C=C1)Br)OC2=CC=C(C=C2)C3=CC4=C(N3)C(=O)N(C(=O)N4C)C

>  <Isomeric SMILES>
CC(C(=O)NC1=CC=C(C=C1)Br)OC2=CC=C(C=C2)C3=CC4=C(N3)C(=O)N(C(=O)N4C)C

>  <InChI Std. ID>
InChI=1S/C23H21BrN4O4/c1-13(21(29)25-16-8-6-15(24)7-9-16)32-17-10-4-14(5-11-17)18-12-19-20(26-18)22(30)28(3)23(31)27(19)2/h4-13,26H,1-3H3,(H,25,29)

>  <InChI Key>
AHBFRDFGJZRTEK-UHFFFAOYSA-N

