
 CHEMBL14213

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.9546   -0.1260    4.0885 C   0  0  0  0  0
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    3.2821    0.6645    1.2880 N   0  0  0  0  0
    2.6809    0.7082    2.5509 C   0  0  0  0  0
    3.1088    1.4618    3.4317 O   0  0  0  0  0
    4.4755    1.4882    1.0805 C   0  0  0  0  0
    4.1215    2.9261    0.6515 C   0  0  0  0  0
    5.2788    3.8314    0.4638 N   0  0  0  0  0
    4.8062    5.1724    0.0302 C   0  0  0  0  0
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    6.0632    4.0565    1.7017 C   0  0  0  0  0
    3.8142    6.6434    3.3746 C   0  0  0  0  0
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    2.3319    6.5690    5.3297 C   0  0  0  0  0
    2.1034    7.9333    5.2334 C   0  0  0  0  0
    2.7266    8.6685    4.2270 C   0  0  0  0  0
    3.5898    8.0442    3.3118 C   0  0  0  0  0
    4.2367    8.7392    2.3145 O   0  0  0  0  0
    4.4782   10.1178    2.5637 C   0  0  0  0  0
    1.4406    0.5687    4.7784 H   0  0  0  0  0
    1.0202   -1.1304    4.5183 H   0  0  0  0  0
   -0.0942    0.1733    3.9910 H   0  0  0  0  0
   -0.6830   -3.2583   -0.0941 H   0  0  0  0  0
    3.3195   -2.0991   -1.7835 H   0  0  0  0  0
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   -0.9670   -2.1501   -2.3404 H   0  0  0  0  0
    5.1108    1.0197    0.3192 H   0  0  0  0  0
    5.0486    1.4920    2.0136 H   0  0  0  0  0
    3.3972    3.3342    1.3650 H   0  0  0  0  0
    3.5872    2.8633   -0.3054 H   0  0  0  0  0
    4.2227    5.0779   -0.8942 H   0  0  0  0  0
    5.6871    5.7693   -0.2436 H   0  0  0  0  0
    3.8487    6.9732    0.6892 H   0  0  0  0  0
    2.9824    5.5144    1.1662 H   0  0  0  0  0
    5.9529    4.9234    3.6749 H   0  0  0  0  0
    4.5278    3.9929    3.1886 H   0  0  0  0  0
    6.9257    4.6903    1.4528 H   0  0  0  0  0
    6.5004    3.1158    2.0531 H   0  0  0  0  0
    3.2837    4.8617    4.5191 H   0  0  0  0  0
    1.8480    5.9851    6.1081 H   0  0  0  0  0
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    2.5131    9.7302    4.1700 H   0  0  0  0  0
    3.5611   10.7023    2.4380 H   0  0  0  0  0
    5.1986   10.4716    1.8201 H   0  0  0  0  0
    4.9157   10.2796    3.5550 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
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  2 17  1  0  0  0
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  3  4  2  0  0  0
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  4 14  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
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 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL14213

>  <PubChem CID>
9891166

>  <Formula>
C26H28N4O3S

>  <Molecular Weight>
476.595000

>  <IUPAC Name>
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-5-phenylthieno[2,3-d]pyrimidine-2,4-dione

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(C(=CS2)C3=CC=CC=C3)C(=O)N(C1=O)CCN4CCN(CC4)C5=CC=CC=C5OC

>  <Isomeric SMILES>
CN1C2=C(C(=CS2)C3=CC=CC=C3)C(=O)N(C1=O)CCN4CCN(CC4)C5=CC=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C26H28N4O3S/c1-27-25-23(20(18-34-25)19-8-4-3-5-9-19)24(31)30(26(27)32)17-14-28-12-15-29(16-13-28)21-10-6-7-11-22(21)33-2/h3-11,18H,12-17H2,1-2H3

>  <InChI Key>
BEJGRQHTUSMJBJ-UHFFFAOYSA-N

