
 CHEMBL196961

 70 75  0  0  0  0  0  0  0  0999 V2000
    4.7878    8.4205    0.4696 C   0  0  0  0  0
    3.4592    8.9341    0.8003 N   0  0  0  0  0
    2.9317    9.8271   -0.2572 C   0  0  0  0  0
    2.6258    9.1484   -1.6170 C   0  0  0  0  0
    1.9787    7.8106   -1.4201 C   0  0  0  0  0
    1.9590    7.2175   -0.1722 C   0  0  0  0  0
    2.5083    7.8333    1.0830 C   0  0  0  0  0
    1.1952    5.6973   -0.1812 S   0  0  0  0  0
    0.8958    5.7947   -1.8602 C   0  0  0  0  0
    1.3649    6.9736   -2.4030 C   0  0  0  0  0
    1.1878    7.1828   -3.8297 C   0  0  0  0  0
    1.6229    8.1730   -4.4128 O   0  0  0  0  0
    0.5001    6.1527   -4.4690 N   0  0  0  0  0
    0.1033    5.0140   -3.7869 C   0  0  0  0  0
    0.2704    4.7904   -2.5241 N   0  0  0  0  0
    0.2740    6.2386   -5.9079 C   0  0  0  0  0
    1.4887    5.7306   -6.7108 C   0  0  0  0  0
    1.1665    5.4168   -8.1140 N   0  0  0  0  0
    0.8372    6.6118   -8.9292 C   0  0  0  0  0
    2.0258    7.5440   -9.2769 C   0  0  0  0  0
    3.1262    6.7849   -9.9045 N   0  0  0  0  0
    3.5277    5.6044   -9.1010 C   0  0  0  0  0
    2.2973    4.7212   -8.7762 C   0  0  0  0  0
    4.2036    7.4848  -10.4956 C   0  0  0  0  0
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    5.5938    9.4348  -10.9940 C   0  0  0  0  0
    6.4698    8.6536  -11.7499 C   0  0  0  0  0
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    5.0899    6.7466  -11.3213 C   0  0  0  0  0
    7.1744    6.4430  -12.7092 C   0  0  0  0  0
    7.4961    5.1389  -12.2878 C   0  0  0  0  0
    8.3971    4.3415  -13.0006 C   0  0  0  0  0
    9.0052    4.8351  -14.1501 C   0  0  0  0  0
    8.7074    6.1215  -14.5889 C   0  0  0  0  0
    7.7985    6.9134  -13.8787 C   0  0  0  0  0
    3.6558    9.6487   -9.5856 O   0  0  0  0  0
    3.4012   10.9627  -10.0747 C   0  0  0  0  0
    5.1935    7.8482    1.3116 H   0  0  0  0  0
    5.4837    9.2482    0.2940 H   0  0  0  0  0
    4.7975    7.7735   -0.4138 H   0  0  0  0  0
    3.6211   10.6656   -0.4163 H   0  0  0  0  0
    2.0066   10.2819    0.1235 H   0  0  0  0  0
    3.5572    9.0126   -2.1787 H   0  0  0  0  0
    1.9733    9.8050   -2.2040 H   0  0  0  0  0
    2.9778    7.0779    1.7251 H   0  0  0  0  0
    1.6706    8.2480    1.6601 H   0  0  0  0  0
   -0.3952    4.2578   -4.4143 H   0  0  0  0  0
    0.0558    7.2800   -6.1702 H   0  0  0  0  0
   -0.6117    5.6408   -6.1540 H   0  0  0  0  0
    1.8334    4.8049   -6.2288 H   0  0  0  0  0
    2.3154    6.4445   -6.6228 H   0  0  0  0  0
    0.0427    7.1963   -8.4523 H   0  0  0  0  0
    0.4006    6.2526   -9.8711 H   0  0  0  0  0
    1.6436    8.3024   -9.9700 H   0  0  0  0  0
    2.3685    8.0317   -8.3567 H   0  0  0  0  0
    4.2445    4.9651   -9.6265 H   0  0  0  0  0
    4.0125    5.9365   -8.1745 H   0  0  0  0  0
    1.9198    4.2961   -9.7165 H   0  0  0  0  0
    2.6127    3.8602   -8.1740 H   0  0  0  0  0
    5.8362   10.4843  -10.8634 H   0  0  0  0  0
    7.3511    9.1283  -12.1751 H   0  0  0  0  0
    4.8579    5.7012  -11.5163 H   0  0  0  0  0
    7.0570    4.7315  -11.3796 H   0  0  0  0  0
    8.6260    3.3380  -12.6513 H   0  0  0  0  0
    9.7104    4.2192  -14.7015 H   0  0  0  0  0
    9.1811    6.5125  -15.4856 H   0  0  0  0  0
    7.5781    7.9091  -14.2570 H   0  0  0  0  0
    2.4956   11.3313   -9.5826 H   0  0  0  0  0
    3.2206   10.9725  -11.1556 H   0  0  0  0  0
    4.2200   11.6381   -9.8081 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
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 37 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL196961

>  <PubChem CID>
22464806

>  <Formula>
C29H33N5O2S

>  <Molecular Weight>
515.676000

>  <IUPAC Name>
3-[2-[4-(2-methoxy-5-phenylphenyl)piperazin-1-yl]ethyl]-7-methyl-6,8-dihydro-5H-pyrido[2,3]thieno[2,4-d]pyrimidin-4-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCC2=C(C1)SC3=C2C(=O)N(C=N3)CCN4CCN(CC4)C5=C(C=CC(=C5)C6=CC=CC=C6)OC

>  <Isomeric SMILES>
CN1CCC2=C(C1)SC3=C2C(=O)N(C=N3)CCN4CCN(CC4)C5=C(C=CC(=C5)C6=CC=CC=C6)OC

>  <InChI Std. ID>
InChI=1S/C29H33N5O2S/c1-31-11-10-23-26(19-31)37-28-27(23)29(35)34(20-30-28)17-14-32-12-15-33(16-13-32)24-18-22(8-9-25(24)36-2)21-6-4-3-5-7-21/h3-9,18,20H,10-17,19H2,1-2H3

>  <InChI Key>
AECCHTQUIJEKGQ-UHFFFAOYSA-N

