
 CHEMBL197870

 55 59  0  0  0  0  0  0  0  0999 V2000
    2.8881    4.0706    0.2787 C   0  0  0  0  0
    2.0388    3.9266    1.5453 C   0  0  0  0  0
    2.4722    4.9067    2.6304 C   0  0  0  0  0
    3.7578    4.4850    3.2994 C   0  0  0  0  0
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    3.9331    3.1427    3.5003 N   0  0  0  0  0
    3.0807    2.1426    3.0067 C   0  0  0  0  0
    3.2184    0.8031    3.4337 C   0  0  0  0  0
    2.3279   -0.1458    2.8984 C   0  0  0  0  0
    1.3511    0.2268    1.9811 C   0  0  0  0  0
    1.2309    1.5384    1.5555 C   0  0  0  0  0
    2.1001    2.5089    2.0646 C   0  0  0  0  0
    0.5195   -0.7038    1.4942 F   0  0  0  0  0
    4.2828    0.4136    4.4516 C   0  0  0  0  0
    4.2486   -1.0484    4.9436 C   0  0  0  0  0
    5.3025   -1.4160    5.9095 N   0  0  0  0  0
    5.2046   -0.6960    7.2002 C   0  0  0  0  0
    3.9697   -1.0500    8.0595 C   0  0  0  0  0
    3.8865   -2.5093    8.2984 N   0  0  0  0  0
    3.9911   -3.2995    7.0496 C   0  0  0  0  0
    5.2236   -2.8712    6.2157 C   0  0  0  0  0
    2.8990   -2.9043    9.1728 C   0  0  0  0  0
    1.7910   -3.5385    8.7907 N   0  0  0  0  0
    0.8313   -3.8172   10.0995 S   0  0  0  0  0
    1.8857   -3.1369   11.2670 C   0  0  0  0  0
    1.7259   -3.0318   12.6594 C   0  0  0  0  0
    2.7527   -2.4460   13.4036 C   0  0  0  0  0
    3.9048   -1.9835   12.7802 C   0  0  0  0  0
    4.0505   -2.0920   11.3933 C   0  0  0  0  0
    3.0219   -2.6682   10.6038 C   0  0  0  0  0
    2.8233    5.0899   -0.1165 H   0  0  0  0  0
    2.5429    3.3874   -0.5056 H   0  0  0  0  0
    3.9443    3.8472    0.4660 H   0  0  0  0  0
    0.9991    4.1648    1.2845 H   0  0  0  0  0
    2.5979    5.9119    2.2129 H   0  0  0  0  0
    1.7074    4.9656    3.4154 H   0  0  0  0  0
    4.7399    2.9004    4.0595 H   0  0  0  0  0
    2.3607   -1.1946    3.1749 H   0  0  0  0  0
    0.4709    1.7891    0.8220 H   0  0  0  0  0
    4.1548    1.0765    5.3149 H   0  0  0  0  0
    5.2681    0.6129    4.0113 H   0  0  0  0  0
    4.3808   -1.6910    4.0630 H   0  0  0  0  0
    3.2522   -1.2611    5.3468 H   0  0  0  0  0
    5.2514    0.3867    7.0453 H   0  0  0  0  0
    6.1064   -0.9354    7.7810 H   0  0  0  0  0
    4.0539   -0.5056    9.0067 H   0  0  0  0  0
    3.0539   -0.6978    7.5681 H   0  0  0  0  0
    4.0981   -4.3639    7.2948 H   0  0  0  0  0
    3.0794   -3.1913    6.4485 H   0  0  0  0  0
    6.1323   -3.1500    6.7657 H   0  0  0  0  0
    5.2547   -3.4514    5.2850 H   0  0  0  0  0
    0.8304   -3.4039   13.1479 H   0  0  0  0  0
    2.6514   -2.3602   14.4833 H   0  0  0  0  0
    4.7023   -1.5398   13.3716 H   0  0  0  0  0
    4.9630   -1.7435   10.9167 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 14 15  1  0  0  0
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 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 21  1  0  0  0
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 17 18  1  0  0  0
 17 44  1  0  0  0
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 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
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 21 50  1  0  0  0
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 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
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 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL197870

>  <PubChem CID>
44404439

>  <Formula>
C23H25FN4OS

>  <Molecular Weight>
424.538000

>  <IUPAC Name>
8-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-4-methyl-3,4-dihydro-1H-quinolin-2-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CC(=O)NC2=C(C=C(C=C12)F)CCN3CCN(CC3)C4=NSC5=CC=CC=C54

>  <Isomeric SMILES>
CC1CC(=O)NC2=C(C=C(C=C12)F)CCN3CCN(CC3)C4=NSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C23H25FN4OS/c1-15-12-21(29)25-22-16(13-17(24)14-19(15)22)6-7-27-8-10-28(11-9-27)23-18-4-2-3-5-20(18)30-26-23/h2-5,13-15H,6-12H2,1H3,(H,25,29)

>  <InChI Key>
AMUFJSCMOPQLMQ-UHFFFAOYSA-N

