
 CHEMBL1171381

 77 81  0  0  0  0  0  0  0  0999 V2000
    7.8651    1.2713    4.8691 C   0  0  0  0  0
    6.7735    1.2470    3.8123 C   0  0  0  0  0
    7.3446    1.4375    2.4058 C   0  0  0  0  0
    6.2895    1.4179    1.3935 N   0  0  0  0  0
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    3.2766    1.4271   -1.3683 O   0  0  0  0  0
    4.6335    2.5831    0.1067 N   0  0  0  0  0
    5.6655    2.6290    1.0575 C   0  0  0  0  0
    6.0141    3.6943    1.5763 O   0  0  0  0  0
    4.0502    3.8524   -0.3201 C   0  0  0  0  0
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    4.5500   -1.0791   -0.4084 N   0  0  0  0  0
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    9.2508  -11.4306    2.6774 C   0  0  0  0  0
   10.1317  -11.5058    3.7710 C   0  0  0  0  0
   10.7272  -12.7090    4.1625 C   0  0  0  0  0
   10.4517  -13.8773    3.4638 C   0  0  0  0  0
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    3.3960   -1.5050   -1.1756 C   0  0  0  0  0
    7.4317    1.1276    5.8639 H   0  0  0  0  0
    8.3946    2.2293    4.8647 H   0  0  0  0  0
    8.5944    0.4733    4.6980 H   0  0  0  0  0
    6.0426    2.0351    4.0297 H   0  0  0  0  0
    6.2352    0.2941    3.8731 H   0  0  0  0  0
    8.0827    0.6602    2.1756 H   0  0  0  0  0
    7.8789    2.3934    2.3520 H   0  0  0  0  0
    4.0748    4.5695    0.5084 H   0  0  0  0  0
    2.9942    3.7006   -0.5736 H   0  0  0  0  0
    4.7588    3.7190   -2.3638 H   0  0  0  0  0
    5.8535    4.5719   -1.2835 H   0  0  0  0  0
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    4.7402    6.1329   -2.8526 H   0  0  0  0  0
    4.2753    6.5059   -1.1845 H   0  0  0  0  0
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    6.2104   -6.3208    1.4310 H   0  0  0  0  0
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    7.3467   -7.0113   -2.6208 H   0  0  0  0  0
    6.9871   -8.6822   -2.3046 H   0  0  0  0  0
   10.6834   -8.2988    0.2820 H   0  0  0  0  0
   10.4726  -10.0522    0.2115 H   0  0  0  0  0
   10.5928   -9.1994    2.5860 H   0  0  0  0  0
    9.2066   -8.1618    2.2863 H   0  0  0  0  0
    6.7815  -10.9642    1.7289 H   0  0  0  0  0
    6.9206   -9.2204    1.8136 H   0  0  0  0  0
    8.1859  -10.9783   -0.3625 H   0  0  0  0  0
    6.8279   -9.8777   -0.5372 H   0  0  0  0  0
   10.3396  -10.6136    4.3574 H   0  0  0  0  0
   11.3968  -12.7278    5.0179 H   0  0  0  0  0
   10.9134  -14.8147    3.7610 H   0  0  0  0  0
    9.3444  -14.7495    1.8406 H   0  0  0  0  0
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    3.6117   -1.3463   -2.2345 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1171381

>  <PubChem CID>
46837840

>  <Formula>
C31H37N5O4

>  <Molecular Weight>
543.668000

>  <IUPAC Name>
5-methyl-6-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]-1,3-dipropylpyrrolo[3,2-d]pyrimidine-2,4-dione

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=C2)C3=CC=C(C=C3)OCC(=O)N4CCN(CC4)C5=CC=CC=C5)C

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=C2)C3=CC=C(C=C3)OCC(=O)N4CCN(CC4)C5=CC=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C31H37N5O4/c1-4-15-35-27-21-26(32(3)29(27)30(38)36(16-5-2)31(35)39)23-11-13-25(14-12-23)40-22-28(37)34-19-17-33(18-20-34)24-9-7-6-8-10-24/h6-14,21H,4-5,15-20,22H2,1-3H3

>  <InChI Key>
AGEXKFKWBVZZBT-UHFFFAOYSA-N

