
 CHEMBL3218648

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.9681   -1.2966    3.0044 C   0  0  0  0  0
    1.8244   -0.4393    2.1138 C   0  0  0  0  0
    2.1032    0.8807    2.5024 C   0  0  0  0  0
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    0.6261   -2.4135    0.1757 N   0  0  0  0  0
    0.2585   -3.6622   -0.3132 C   0  0  0  0  0
    1.1671   -4.6010   -0.6791 C   0  0  0  0  0
    2.5790   -4.4006   -0.5641 C   0  0  0  0  0
    3.4136   -5.2193   -0.9448 O   0  0  0  0  0
    2.9128   -3.1744    0.0435 N   0  0  0  0  0
    4.3410   -2.9902    0.3738 C   0  0  0  0  0
    4.6771   -3.2807    1.8570 C   0  0  0  0  0
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    5.4317   -5.6980    1.7047 C   0  0  0  0  0
    6.8638   -5.2399    1.9761 C   0  0  0  0  0
    7.0984   -3.8615    1.5098 N   0  0  0  0  0
    6.1513   -2.9328    2.1573 C   0  0  0  0  0
    8.4873   -3.4324    1.7909 C   0  0  0  0  0
    9.5751   -4.1989    1.0179 C   0  0  0  0  0
   10.8546   -3.6561    1.3653 O   0  0  0  0  0
   11.9101   -4.3512    0.7132 C   0  0  0  0  0
    0.4316   -6.0192   -1.2396 S   0  0  0  0  0
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   -4.6362   -6.3463   -2.0409 C   0  0  0  0  0
   -4.6650   -7.7022   -1.7270 C   0  0  0  0  0
   -3.5507   -8.3158   -1.1623 C   0  0  0  0  0
   -2.3972   -7.5659   -0.9097 C   0  0  0  0  0
   -6.0854   -8.6222   -2.0340 Cl  0  0  0  0  0
    0.9661   -0.9184    4.0325 H   0  0  0  0  0
    1.3444   -2.3235    3.0442 H   0  0  0  0  0
   -0.0657   -1.2990    2.6441 H   0  0  0  0  0
    1.7324    1.2633    3.4517 H   0  0  0  0  0
    3.0331    2.7540    1.9837 H   0  0  0  0  0
    3.8216    1.9593   -0.2284 H   0  0  0  0  0
    3.2945   -0.3369   -0.9788 H   0  0  0  0  0
    4.6298   -1.9632    0.1412 H   0  0  0  0  0
    4.9546   -3.6142   -0.2847 H   0  0  0  0  0
    4.0489   -2.6325    2.4803 H   0  0  0  0  0
    3.3935   -5.0458    2.0234 H   0  0  0  0  0
    4.4655   -4.7851    3.3824 H   0  0  0  0  0
    5.2792   -6.6944    2.1358 H   0  0  0  0  0
    5.2873   -5.8025    0.6248 H   0  0  0  0  0
    7.0793   -5.3286    3.0489 H   0  0  0  0  0
    7.5251   -5.9380    1.4521 H   0  0  0  0  0
    6.3054   -2.9346    3.2453 H   0  0  0  0  0
    6.3437   -1.9084    1.8140 H   0  0  0  0  0
    8.7033   -3.4881    2.8666 H   0  0  0  0  0
    8.5972   -2.3726    1.5237 H   0  0  0  0  0
    9.4170   -4.0941   -0.0617 H   0  0  0  0  0
    9.5684   -5.2614    1.2809 H   0  0  0  0  0
   12.8596   -3.9109    1.0298 H   0  0  0  0  0
   11.8216   -4.2502   -0.3726 H   0  0  0  0  0
   11.9065   -5.4087    0.9954 H   0  0  0  0  0
   -1.9417   -3.4836   -0.2145 H   0  0  0  0  0
   -3.4764   -4.5416   -2.0475 H   0  0  0  0  0
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   -3.5702   -9.3731   -0.9118 H   0  0  0  0  0
   -1.5448   -8.0646   -0.4529 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  7  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
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 24 25  1  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
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 31 32  2  0  0  0
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 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3218648

>  <PubChem CID>
90665848

>  <Formula>
C28H30ClN3O2S

>  <Molecular Weight>
508.077000

>  <IUPAC Name>
6-(4-chlorophenyl)-3-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)thieno[3,2-d]pyrimidin-4-one

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1C2=NC3=C(C(=O)N2CC4CCCN(C4)CCOC)SC(=C3)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
CC1=CC=CC=C1C2=NC3=C(C(=O)N2C[C@@H]4CCCN(C4)CCOC)SC(=C3)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C28H30ClN3O2S/c1-19-6-3-4-8-23(19)27-30-24-16-25(21-9-11-22(29)12-10-21)35-26(24)28(33)32(27)18-20-7-5-13-31(17-20)14-15-34-2/h3-4,6,8-12,16,20H,5,7,13-15,17-18H2,1-2H3/t20-/m1/s1

>  <InChI Key>
AHVNWELDVAWIPM-HXUWFJFHSA-N

