
 CHEMBL513537

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4174    0.0648    2.4172 C   0  0  0  0  0
    2.0568    0.1925    0.9425 C   0  0  0  0  0
    2.7442    1.3688    0.1998 C   0  0  0  0  0
    2.1961    2.6928    0.7663 C   0  0  0  0  0
    4.2293    1.3171    0.2421 N   0  0  0  0  0
    4.8045    0.0594   -0.2675 C   0  0  0  0  0
    4.6526   -0.1123   -1.7829 C   0  0  0  0  0
    5.2244    1.0767   -2.5693 C   0  0  0  0  0
    4.7383    2.4072   -1.9645 C   0  0  0  0  0
    4.8913    2.4452   -0.4399 C   0  0  0  0  0
    6.7589    1.0080   -2.6362 C   0  0  0  0  0
    7.2250    2.0551   -3.5053 O   0  0  0  0  0
    8.4596    2.5635   -3.2619 C   0  0  0  0  0
    9.2460    2.1201   -2.3232 N   0  0  0  0  0
   10.4725    2.8097   -2.2302 C   0  0  0  0  0
   10.8409    3.8435   -3.0450 C   0  0  0  0  0
    9.9876    4.2770   -4.0354 N   0  0  0  0  0
    8.7686    3.6466   -4.1659 C   0  0  0  0  0
    8.0837    4.2503   -5.2019 C   0  0  0  0  0
    8.9183    5.2751   -5.7153 C   0  0  0  0  0
   10.0862    5.2682   -4.9791 C   0  0  0  0  0
   12.3479    4.4933   -2.7151 S   0  0  0  0  0
   12.5574    3.3747   -1.4137 C   0  0  0  0  0
   11.4706    2.5273   -1.2689 C   0  0  0  0  0
    1.9174   -0.8097    2.8465 H   0  0  0  0  0
    2.0923    0.9413    2.9852 H   0  0  0  0  0
    3.4939   -0.0627    2.5623 H   0  0  0  0  0
    0.9680    0.3104    0.8632 H   0  0  0  0  0
    2.2747   -0.7546    0.4360 H   0  0  0  0  0
    2.4014    1.3108   -0.8405 H   0  0  0  0  0
    2.6243    2.9218    1.7480 H   0  0  0  0  0
    1.1067    2.6504    0.8761 H   0  0  0  0  0
    2.4053    3.5339    0.0977 H   0  0  0  0  0
    4.3908   -0.8120    0.2491 H   0  0  0  0  0
    5.8708    0.0367   -0.0060 H   0  0  0  0  0
    5.1419   -1.0429   -2.0947 H   0  0  0  0  0
    3.5914   -0.2307   -2.0334 H   0  0  0  0  0
    4.8517    1.0287   -3.6011 H   0  0  0  0  0
    5.2782    3.2542   -2.4034 H   0  0  0  0  0
    3.6850    2.5561   -2.2314 H   0  0  0  0  0
    5.9585    2.4285   -0.1818 H   0  0  0  0  0
    4.5441    3.4084   -0.0528 H   0  0  0  0  0
    7.0724    0.0543   -3.0754 H   0  0  0  0  0
    7.1931    1.0897   -1.6353 H   0  0  0  0  0
    7.0931    3.9815   -5.5472 H   0  0  0  0  0
    8.6928    5.9472   -6.5340 H   0  0  0  0  0
   10.9698    5.8876   -5.0526 H   0  0  0  0  0
   13.4633    3.3982   -0.8236 H   0  0  0  0  0
   11.4028    1.7567   -0.5121 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 24  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL513537

>  <PubChem CID>
44592143

>  <Formula>
C19H25N3OS

>  <Molecular Weight>
343.489000

>  <IUPAC Name>


>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)N1CCC(CC1)COC2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
CCC(C)N1CCC(CC1)COC2=NC3=C(N4C2=CC=C4)SC=C3

>  <InChI Std. ID>
InChI=1S/C19H25N3OS/c1-3-14(2)21-10-6-15(7-11-21)13-23-18-17-5-4-9-22(17)19-16(20-18)8-12-24-19/h4-5,8-9,12,14-15H,3,6-7,10-11,13H2,1-2H3

>  <InChI Key>
CGQIHTJBNZVMIH-UHFFFAOYSA-N

