
 CHEMBL201502

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.2422    3.2187   -1.2430 C   0  0  0  0  0
    2.7357    1.9971   -0.4898 C   0  0  0  0  0
    3.1981    1.9444    0.9713 C   0  0  0  0  0
    4.6485    1.7989    1.1068 N   0  0  0  0  0
    5.2768    0.5802    0.8937 C   0  0  0  0  0
    6.6366    0.4988    0.9177 C   0  0  0  0  0
    7.5027    1.5971    1.1718 C   0  0  0  0  0
    8.7245    1.4807    1.1528 O   0  0  0  0  0
    6.8175    2.7809    1.4454 N   0  0  0  0  0
    5.4193    2.9380    1.4020 C   0  0  0  0  0
    4.8935    4.0363    1.6094 O   0  0  0  0  0
    7.6170    3.9426    1.8167 C   0  0  0  0  0
    7.6933    4.1431    3.3353 C   0  0  0  0  0
    8.3586    2.9863    4.0683 C   0  0  0  0  0
    6.9995   -0.7882    0.6494 N   0  0  0  0  0
    5.8744   -1.5527    0.4170 C   0  0  0  0  0
    4.7820   -0.7147    0.6097 C   0  0  0  0  0
    5.9517   -2.9531    0.0063 C   0  0  0  0  0
    6.9497   -3.3676   -0.8846 C   0  0  0  0  0
    7.0098   -4.6897   -1.3345 C   0  0  0  0  0
    6.0501   -5.6142   -0.9274 C   0  0  0  0  0
    5.0798   -5.2201   -0.0028 C   0  0  0  0  0
    5.0261   -3.8978    0.4587 C   0  0  0  0  0
    5.9672   -6.9117   -1.3554 O   0  0  0  0  0
    6.6119   -7.2204   -2.5851 C   0  0  0  0  0
    5.7067   -8.1075   -3.4342 C   0  0  0  0  0
    4.8814   -7.6122   -4.2011 O   0  0  0  0  0
    5.9167   -9.4593   -3.2741 N   0  0  0  0  0
    5.3442  -10.5463   -3.9869 C   0  0  0  0  0
    4.4690  -10.4908   -5.0867 C   0  0  0  0  0
    4.0013  -11.6632   -5.6972 C   0  0  0  0  0
    4.3948  -12.9105   -5.2283 C   0  0  0  0  0
    5.2621  -12.9741   -4.1514 C   0  0  0  0  0
    5.7355  -11.8174   -3.5348 C   0  0  0  0  0
    5.6563  -14.1679   -3.6905 F   0  0  0  0  0
    3.9980   -9.3574   -5.6814 O   0  0  0  0  0
    2.8723    3.2038   -2.2733 H   0  0  0  0  0
    4.3352    3.2414   -1.2855 H   0  0  0  0  0
    2.8933    4.1426   -0.7715 H   0  0  0  0  0
    3.0559    1.0953   -1.0233 H   0  0  0  0  0
    1.6396    2.0041   -0.5098 H   0  0  0  0  0
    2.7210    1.0979    1.4798 H   0  0  0  0  0
    2.8584    2.8458    1.4941 H   0  0  0  0  0
    7.1762    4.8381    1.3624 H   0  0  0  0  0
    8.6298    3.8535    1.4067 H   0  0  0  0  0
    6.6888    4.2928    3.7474 H   0  0  0  0  0
    8.2613    5.0587    3.5371 H   0  0  0  0  0
    7.7597    2.0729    3.9985 H   0  0  0  0  0
    8.4689    3.2263    5.1304 H   0  0  0  0  0
    9.3540    2.7812    3.6620 H   0  0  0  0  0
    7.9567   -1.1151    0.6072 H   0  0  0  0  0
    3.7461   -1.0088    0.5026 H   0  0  0  0  0
    7.6783   -2.6587   -1.2707 H   0  0  0  0  0
    7.8145   -4.9514   -2.0128 H   0  0  0  0  0
    4.3421   -5.9387    0.3467 H   0  0  0  0  0
    4.2512   -3.6169    1.1682 H   0  0  0  0  0
    7.5570   -7.7314   -2.3724 H   0  0  0  0  0
    6.8264   -6.3502   -3.2156 H   0  0  0  0  0
    6.5363   -9.7168   -2.5141 H   0  0  0  0  0
    3.3232  -11.5918   -6.5446 H   0  0  0  0  0
    4.0336  -13.8203   -5.6953 H   0  0  0  0  0
    6.4161  -11.9401   -2.6977 H   0  0  0  0  0
    4.2562   -8.5783   -5.1467 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
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 36  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 62  1  0  0  0
 36 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL201502

>  <PubChem CID>
11670446

>  <Formula>
C26H27FN4O5

>  <Molecular Weight>
494.523000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=C2)C3=CC=C(C=C3)OCC(=O)NC4=C(C=CC(=C4)F)O

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=C2)C3=CC=C(C=C3)OCC(=O)NC4=C(C=CC(=C4)F)O

>  <InChI Std. ID>
InChI=1S/C26H27FN4O5/c1-3-11-30-21-14-19(29-24(21)25(34)31(12-4-2)26(30)35)16-5-8-18(9-6-16)36-15-23(33)28-20-13-17(27)7-10-22(20)32/h5-10,13-14,29,32H,3-4,11-12,15H2,1-2H3,(H,28,33)

>  <InChI Key>
AOZWSASISZECAS-UHFFFAOYSA-N

