
 CHEMBL3817945

 63 68  0  0  0  0  0  0  0  0999 V2000
    0.5883   -1.2181   -0.6908 C   0  0  0  0  0
    0.8910   -1.4854   -2.0947 N   0  0  0  0  0
    1.0372   -0.2379   -2.8772 C   0  0  0  0  0
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    3.4260   -1.5701   -1.9881 C   0  0  0  0  0
    2.1037   -2.3254   -2.2425 C   0  0  0  0  0
    4.1855   -0.5302   -4.0650 C   0  0  0  0  0
    4.6393   -1.6326   -4.3838 O   0  0  0  0  0
    4.3724    0.6441   -4.9144 C   0  0  0  0  0
    4.5618    1.9808   -4.5883 C   0  0  0  0  0
    4.7760    2.8040   -5.7404 C   0  0  0  0  0
    4.7867    2.0464   -6.8925 C   0  0  0  0  0
    4.4799    0.4054   -6.6158 S   0  0  0  0  0
    5.0504    2.6096   -8.2542 C   0  0  0  0  0
    5.8429    3.9273   -8.1170 C   0  0  0  0  0
    5.1655    4.8448   -7.1704 N   0  0  0  0  0
    5.0317    4.2941   -5.7908 C   0  0  0  0  0
    5.5515    6.1957   -7.1893 C   0  0  0  0  0
    4.6662    7.1684   -6.7062 C   0  0  0  0  0
    5.0078    8.5232   -6.6934 C   0  0  0  0  0
    6.2522    8.9344   -7.1699 C   0  0  0  0  0
    7.1532    8.0015   -7.6910 C   0  0  0  0  0
    6.7885    6.6404   -7.6823 C   0  0  0  0  0
    8.4905    8.3654   -8.1871 C   0  0  0  0  0
    9.5512    7.5860   -8.0454 N   0  0  0  0  0
   10.6064    8.2529   -8.6049 C   0  0  0  0  0
   11.9513    7.8676   -8.7024 C   0  0  0  0  0
   12.8581    8.7349   -9.3215 C   0  0  0  0  0
   12.4327    9.9625   -9.8315 C   0  0  0  0  0
   11.0923   10.3589   -9.7487 C   0  0  0  0  0
   10.1999    9.4729   -9.1295 C   0  0  0  0  0
    8.8409    9.5034   -8.8946 N   0  0  0  0  0
    7.9522   10.5255   -9.3939 C   0  0  0  0  0
    0.4262   -2.1583   -0.1511 H   0  0  0  0  0
   -0.3431   -0.6475   -0.6032 H   0  0  0  0  0
    1.3768   -0.6612   -0.1751 H   0  0  0  0  0
    0.1959    0.4362   -2.6770 H   0  0  0  0  0
    0.9589   -0.5057   -3.9383 H   0  0  0  0  0
    2.3991    1.3595   -3.3612 H   0  0  0  0  0
    2.4252    0.9262   -1.6495 H   0  0  0  0  0
    4.2769   -2.2403   -2.1572 H   0  0  0  0  0
    3.4890   -1.2375   -0.9455 H   0  0  0  0  0
    2.1114   -2.7188   -3.2674 H   0  0  0  0  0
    2.0407   -3.2012   -1.5857 H   0  0  0  0  0
    4.5725    2.3468   -3.5689 H   0  0  0  0  0
    5.6195    1.9071   -8.8725 H   0  0  0  0  0
    4.0932    2.8038   -8.7524 H   0  0  0  0  0
    6.8606    3.7094   -7.7657 H   0  0  0  0  0
    5.9137    4.3820   -9.1124 H   0  0  0  0  0
    4.1998    4.7904   -5.2759 H   0  0  0  0  0
    5.9497    4.4969   -5.2226 H   0  0  0  0  0
    3.6826    6.8720   -6.3486 H   0  0  0  0  0
    4.3033    9.2524   -6.3056 H   0  0  0  0  0
    6.5081    9.9875   -7.1026 H   0  0  0  0  0
    7.5198    5.9234   -8.0494 H   0  0  0  0  0
   12.2716    6.9128   -8.3013 H   0  0  0  0  0
   13.9037    8.4470   -9.4027 H   0  0  0  0  0
   13.1565   10.6227  -10.3054 H   0  0  0  0  0
   10.7719   11.3133  -10.1507 H   0  0  0  0  0
    8.3895   10.9946  -10.2790 H   0  0  0  0  0
    7.8142   11.2739   -8.6098 H   0  0  0  0  0
    6.9997   10.0753   -9.6819 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
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 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3817945

>  <PubChem CID>
127049409

>  <Formula>
C27H29N5OS

>  <Molecular Weight>
471.623000

>  <IUPAC Name>
[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)C(=O)C2=CC3=C(S2)CCN(C3)C4=CC=CC(=C4)C5=NC6=CC=CC=C6N5C

>  <Isomeric SMILES>
CN1CCN(CC1)C(=O)C2=CC3=C(S2)CCN(C3)C4=CC=CC(=C4)C5=NC6=CC=CC=C6N5C

>  <InChI Std. ID>
InChI=1S/C27H29N5OS/c1-29-12-14-31(15-13-29)27(33)25-17-20-18-32(11-10-24(20)34-25)21-7-5-6-19(16-21)26-28-22-8-3-4-9-23(22)30(26)2/h3-9,16-17H,10-15,18H2,1-2H3

>  <InChI Key>
ALFQWXZWABZKMA-UHFFFAOYSA-N

