
 CHEMBL1086292

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.0535    0.4455    0.7944 C   0  0  0  0  0
    1.7730    0.4232   -0.5510 C   0  0  0  0  0
    2.1865    1.8298   -0.9969 C   0  0  0  0  0
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    2.4445   -5.0282   -1.7110 C   0  0  0  0  0
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    2.4908   -5.8906   -3.9975 C   0  0  0  0  0
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    2.0737   -3.5315   -3.5524 C   0  0  0  0  0
    2.6503   -6.8811   -4.8933 N   0  0  0  0  0
    2.9168   -8.1354   -4.4537 C   0  0  0  0  0
    3.0007   -8.4287   -3.0967 C   0  0  0  0  0
    2.8348   -7.4030   -2.1690 C   0  0  0  0  0
    3.1397   -9.1248   -5.5255 C   0  0  0  0  0
    3.1355   -8.9774   -6.9119 C   0  0  0  0  0
    3.4232  -10.1288   -7.6369 N   0  0  0  0  0
    3.6497  -11.1428   -6.8295 C   0  0  0  0  0
    3.4985  -10.7740   -5.1647 S   0  0  0  0  0
    4.0053  -12.4471   -7.3451 C   0  0  0  0  0
    4.1406  -12.7777   -8.6842 C   0  0  0  0  0
    4.5135  -14.1380   -8.8897 C   0  0  0  0  0
    4.6521  -14.8145   -7.7004 C   0  0  0  0  0
    4.3320  -13.8138   -6.3540 S   0  0  0  0  0
    2.8733   -7.7367   -7.6928 C   0  0  0  0  0
    0.7716   -0.5660    1.1046 H   0  0  0  0  0
    0.1400    1.0451    0.7313 H   0  0  0  0  0
    1.6833    0.8755    1.5812 H   0  0  0  0  0
    1.0869    0.0131   -1.3020 H   0  0  0  0  0
    2.1569    2.5419   -0.1639 H   0  0  0  0  0
    1.5385    2.2133   -1.7916 H   0  0  0  0  0
    3.6244    1.3590   -2.5332 H   0  0  0  0  0
    4.1868    2.5918   -1.3860 H   0  0  0  0  0
    5.0496    0.1047   -0.9818 H   0  0  0  0  0
    4.3805    0.9689    0.3998 H   0  0  0  0  0
    4.0827   -1.9130   -1.4012 H   0  0  0  0  0
    2.9744   -1.0425   -2.4553 H   0  0  0  0  0
    1.0292   -2.2055   -1.2795 H   0  0  0  0  0
    2.1730   -2.9497   -0.1749 H   0  0  0  0  0
    2.5292   -5.2082   -0.6400 H   0  0  0  0  0
    2.1349   -4.4249   -5.5093 H   0  0  0  0  0
    1.8582   -2.5434   -3.9547 H   0  0  0  0  0
    3.2051   -9.4308   -2.7336 H   0  0  0  0  0
    2.9099   -7.6269   -1.1083 H   0  0  0  0  0
    3.9799  -12.0618   -9.4827 H   0  0  0  0  0
    4.6727  -14.5926   -9.8595 H   0  0  0  0  0
    4.9270  -15.8500   -7.5549 H   0  0  0  0  0
    3.5776   -6.9450   -7.4186 H   0  0  0  0  0
    1.8507   -7.3831   -7.5263 H   0  0  0  0  0
    2.9901   -7.9219   -8.7661 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
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 15 16  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1086292

>  <PubChem CID>
11640354

>  <Formula>
C24H25N3S2

>  <Molecular Weight>
419.605000

>  <IUPAC Name>
4-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-2-thiophen-2-yl-1,3-thiazole

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCN1CCC2=CC3=C(C=C2)N=C(C=C3)C4=C(N=C(S4)C5=CC=CS5)C

>  <Isomeric SMILES>
C[C@@H]1CCCN1CCC2=CC3=C(C=C2)N=C(C=C3)C4=C(N=C(S4)C5=CC=CS5)C

>  <InChI Std. ID>
InChI=1S/C24H25N3S2/c1-16-5-3-12-27(16)13-11-18-7-9-20-19(15-18)8-10-21(26-20)23-17(2)25-24(29-23)22-6-4-14-28-22/h4,6-10,14-16H,3,5,11-13H2,1-2H3/t16-/m1/s1

>  <InChI Key>
ASTAPGJBBBKTEX-MRXNPFEDSA-N

