
 CHEMBL215374

 65 70  0  0  0  0  0  0  0  0999 V2000
    0.9661    2.1345   -1.0025 C   0  0  0  0  0
    2.3920    2.4708   -0.9075 N   0  0  0  0  0
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   11.2288   -0.2128    2.5665 C   0  0  0  0  0
   12.4877   -0.3279    2.8760 N   0  0  0  0  0
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   11.0589    2.3118    0.0570 O   0  0  0  0  0
   14.1216    2.0314    0.2631 S   0  0  0  0  0
   15.3312    1.2422    1.2149 C   0  0  0  0  0
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   16.7589    1.5233    0.9857 C   0  0  0  0  0
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   19.0004    1.8812    1.8798 C   0  0  0  0  0
   17.6429    1.6015    2.0742 C   0  0  0  0  0
   21.1550    2.4364    0.3529 Cl  0  0  0  0  0
    7.2561    0.3228   -2.8025 S   0  0  0  0  0
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    8.6842    0.0963   -2.7338 O   0  0  0  0  0
    6.4766   -1.2810   -2.6650 C   0  0  0  0  0
    7.0729   -2.2781   -1.8893 C   0  0  0  0  0
    6.4791   -3.5391   -1.8202 C   0  0  0  0  0
    5.3045   -3.8018   -2.5289 C   0  0  0  0  0
    4.7243   -2.8104   -3.3203 C   0  0  0  0  0
    5.3159   -1.5507   -3.4012 C   0  0  0  0  0
    0.8332    1.1476   -1.4602 H   0  0  0  0  0
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    0.4768    2.1288   -0.0214 H   0  0  0  0  0
    1.9694    4.5437   -0.9771 H   0  0  0  0  0
    3.5845    4.1536   -0.4251 H   0  0  0  0  0
    2.1995    3.9039    0.6633 H   0  0  0  0  0
    2.8279    0.4699   -0.4271 H   0  0  0  0  0
    2.6943    1.5096    0.9654 H   0  0  0  0  0
    4.9271    2.5086    0.4542 H   0  0  0  0  0
    5.0688    2.3854   -1.9790 H   0  0  0  0  0
    4.6950    0.6595   -1.9621 H   0  0  0  0  0
    6.2761   -0.1444    2.9906 H   0  0  0  0  0
    8.6686   -0.0602    3.3939 H   0  0  0  0  0
    9.2834    1.1693   -0.7136 H   0  0  0  0  0
   10.5326   -0.8398    3.1383 H   0  0  0  0  0
   15.3011   -0.1770    2.8783 H   0  0  0  0  0
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    6.9367   -4.3237   -1.2228 H   0  0  0  0  0
    4.8472   -4.7870   -2.4756 H   0  0  0  0  0
    3.8183   -3.0227   -3.8830 H   0  0  0  0  0
    4.8681   -0.7898   -4.0374 H   0  0  0  0  0
  1  2  1  0  0  0
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  5  6  1  0  0  0
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  5 49  1  0  0  0
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  6 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL215374

>  <PubChem CID>
11994018

>  <Formula>
C29H25ClN4O4S2

>  <Molecular Weight>
593.113000

>  <IUPAC Name>
3-[4-(benzenesulfonyl)-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)CC1CN(C2=C(O1)C=CC(=C2)N3C=NC4=C(C3=O)SC(=C4)C5=CC=C(C=C5)Cl)S(=O)(=O)C6=CC=CC=C6

>  <Isomeric SMILES>
CN(C)CC1CN(C2=C(O1)C=CC(=C2)N3C=NC4=C(C3=O)SC(=C4)C5=CC=C(C=C5)Cl)S(=O)(=O)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C29H25ClN4O4S2/c1-32(2)16-22-17-34(40(36,37)23-6-4-3-5-7-23)25-14-21(12-13-26(25)38-22)33-18-31-24-15-27(39-28(24)29(33)35)19-8-10-20(30)11-9-19/h3-15,18,22H,16-17H2,1-2H3

>  <InChI Key>
AADSFGMHGXEQDC-UHFFFAOYSA-N

