
 CHEMBL1258259

 65 69  0  0  0  0  0  0  0  0999 V2000
    5.2955    4.6533   -1.8561 C   0  0  0  0  0
    5.5098    3.7749   -0.6593 C   0  0  0  0  0
    6.7072    3.6494    0.0502 C   0  0  0  0  0
    6.5757    2.4239    1.2539 S   0  0  0  0  0
    4.9755    2.0691    0.8462 C   0  0  0  0  0
    4.3355    1.0728    1.4806 N   0  0  0  0  0
    3.0753    0.9483    1.0764 C   0  0  0  0  0
    2.4230    1.7249    0.2045 N   0  0  0  0  0
    3.0788    2.7545   -0.3971 C   0  0  0  0  0
    4.4624    2.9121   -0.1229 C   0  0  0  0  0
    2.3332    3.6870   -1.1757 N   0  0  0  0  0
    1.9277    4.7759   -0.2577 C   0  0  0  0  0
    1.0179    5.7875   -0.9615 C   0  0  0  0  0
   -0.2115    5.1099   -1.5905 C   0  0  0  0  0
    0.3157    4.0358   -2.5555 C   0  0  0  0  0
    1.1841    3.0157   -1.8217 C   0  0  0  0  0
   -1.0761    4.5999   -0.5069 N   0  0  0  0  0
   -2.3403    4.0117   -0.9657 C   0  0  0  0  0
   -3.0443    3.1945    0.1398 C   0  0  0  0  0
   -3.3803    3.9985    1.4083 C   0  0  0  0  0
   -4.1653    5.1454    1.0722 O   0  0  0  0  0
   -4.6295    5.9055    2.1109 C   0  0  0  0  0
   -5.5029    6.9320    1.7402 C   0  0  0  0  0
   -6.0515    7.7803    2.7038 C   0  0  0  0  0
   -5.7226    7.6016    4.0407 C   0  0  0  0  0
   -4.8502    6.5896    4.4273 C   0  0  0  0  0
   -4.3018    5.7409    3.4590 C   0  0  0  0  0
   -6.2802    8.4463    4.9533 O   0  0  0  0  0
   -4.2353    2.6216   -0.4250 O   0  0  0  0  0
    7.9920    4.3819   -0.0701 C   0  0  0  0  0
    9.2271    3.7512    0.1673 C   0  0  0  0  0
   10.4323    4.4560    0.0862 C   0  0  0  0  0
   10.4285    5.8041   -0.2561 C   0  0  0  0  0
    9.2205    6.4479   -0.5037 C   0  0  0  0  0
    8.0139    5.7449   -0.3993 C   0  0  0  0  0
    6.2276    4.8052   -2.4110 H   0  0  0  0  0
    4.9018    5.6268   -1.5526 H   0  0  0  0  0
    4.5952    4.1960   -2.5613 H   0  0  0  0  0
    2.5026    0.1386    1.5176 H   0  0  0  0  0
    2.8150    5.3147    0.0990 H   0  0  0  0  0
    1.4139    4.3760    0.6279 H   0  0  0  0  0
    0.7093    6.5627   -0.2488 H   0  0  0  0  0
    1.5872    6.2989   -1.7482 H   0  0  0  0  0
   -0.7699    5.8642   -2.1590 H   0  0  0  0  0
   -0.5007    3.5263   -3.0760 H   0  0  0  0  0
    0.9126    4.5231   -3.3375 H   0  0  0  0  0
    0.5553    2.4748   -1.1025 H   0  0  0  0  0
    1.5573    2.2865   -2.5528 H   0  0  0  0  0
   -1.3039    5.3780    0.1167 H   0  0  0  0  0
   -2.1776    3.3235   -1.8006 H   0  0  0  0  0
   -3.0078    4.7933   -1.3462 H   0  0  0  0  0
   -2.4022    2.3529    0.4264 H   0  0  0  0  0
   -2.4533    4.3138    1.9002 H   0  0  0  0  0
   -3.9548    3.3547    2.0862 H   0  0  0  0  0
   -5.7631    7.0690    0.6934 H   0  0  0  0  0
   -6.7324    8.5732    2.4100 H   0  0  0  0  0
   -4.5847    6.4457    5.4700 H   0  0  0  0  0
   -3.6213    4.9649    3.7922 H   0  0  0  0  0
   -5.9760    8.1935    5.8399 H   0  0  0  0  0
   -4.7491    2.2230    0.2981 H   0  0  0  0  0
    9.2743    2.6948    0.4260 H   0  0  0  0  0
   11.3720    3.9471    0.2917 H   0  0  0  0  0
   11.3655    6.3510   -0.3243 H   0  0  0  0  0
    9.2135    7.5019   -0.7698 H   0  0  0  0  0
    7.0893    6.2922   -0.5661 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
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 14 15  1  0  0  0
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 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
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 19 29  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1258259

>  <PubChem CID>
24937390

>  <Formula>
C27H30N4O3S

>  <Molecular Weight>
490.622000

>  <IUPAC Name>
4-[2-hydroxy-3-[[1-(5-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(SC2=NC=NC(=C12)N3CCC(CC3)NCC(COC4=CC=C(C=C4)O)O)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(SC2=NC=NC(=C12)N3CCC(CC3)NCC(COC4=CC=C(C=C4)O)O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H30N4O3S/c1-18-24-26(29-17-30-27(24)35-25(18)19-5-3-2-4-6-19)31-13-11-20(12-14-31)28-15-22(33)16-34-23-9-7-21(32)8-10-23/h2-10,17,20,22,28,32-33H,11-16H2,1H3

>  <InChI Key>
BHBSSMZKXOFWQY-UHFFFAOYSA-N

