
 CHEMBL471663

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.9865   -1.5966   -0.1604 C   0  0  0  0  0
    3.2297   -0.8655    0.3214 C   0  0  0  0  0
    3.1471    0.6363    0.0331 C   0  0  0  0  0
    4.4347    1.3550    0.4653 C   0  0  0  0  0
    4.4067    2.8203    0.2814 N   0  0  0  0  0
    4.2337    3.2064   -1.1254 C   0  0  0  0  0
    4.1897    4.7270   -1.2912 C   0  0  0  0  0
    5.4179    5.4273   -0.7049 C   0  0  0  0  0
    5.6488    4.9333    0.7302 C   0  0  0  0  0
    5.6401    3.4068    0.8379 C   0  0  0  0  0
    6.6556    5.2603   -1.6029 C   0  0  0  0  0
    7.6984    6.1052   -1.0831 O   0  0  0  0  0
    8.5827    6.6252   -1.9715 C   0  0  0  0  0
    8.7168    6.1931   -3.1949 N   0  0  0  0  0
    9.6589    6.9210   -3.9560 C   0  0  0  0  0
   10.3578    8.0012   -3.4929 C   0  0  0  0  0
   10.1933    8.4222   -2.1920 N   0  0  0  0  0
    9.3182    7.7228   -1.3902 C   0  0  0  0  0
    9.3474    8.2905   -0.1307 C   0  0  0  0  0
   10.2442    9.3866   -0.1866 C   0  0  0  0  0
   10.7424    9.4519   -1.4706 C   0  0  0  0  0
   11.3839    8.7085   -4.6111 S   0  0  0  0  0
   10.9222    7.5338   -5.7919 C   0  0  0  0  0
    9.9905    6.6327   -5.3010 C   0  0  0  0  0
    2.0570   -2.6627    0.0781 H   0  0  0  0  0
    1.8714   -1.4998   -1.2448 H   0  0  0  0  0
    1.0857   -1.1993    0.3177 H   0  0  0  0  0
    4.1091   -1.2917   -0.1771 H   0  0  0  0  0
    3.3538   -1.0332    1.3981 H   0  0  0  0  0
    2.2863    1.0657    0.5609 H   0  0  0  0  0
    2.9742    0.7682   -1.0396 H   0  0  0  0  0
    5.2891    0.9215   -0.0679 H   0  0  0  0  0
    4.5839    1.1434    1.5325 H   0  0  0  0  0
    3.2819    2.8269   -1.5096 H   0  0  0  0  0
    5.0301    2.7803   -1.7490 H   0  0  0  0  0
    4.0769    4.9777   -2.3527 H   0  0  0  0  0
    3.2919    5.1106   -0.7876 H   0  0  0  0  0
    5.2077    6.5041   -0.6476 H   0  0  0  0  0
    6.5914    5.3244    1.1298 H   0  0  0  0  0
    4.8532    5.3351    1.3717 H   0  0  0  0  0
    6.5262    2.9929    0.3401 H   0  0  0  0  0
    5.7212    3.1485    1.9014 H   0  0  0  0  0
    6.3946    5.5597   -2.6254 H   0  0  0  0  0
    7.0194    4.2290   -1.6180 H   0  0  0  0  0
    8.7757    7.9566    0.7266 H   0  0  0  0  0
   10.4953   10.0615    0.6238 H   0  0  0  0  0
   11.4416   10.1431   -1.9221 H   0  0  0  0  0
   11.3561    7.5688   -6.7821 H   0  0  0  0  0
    9.5750    5.8208   -5.8831 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  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  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
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 20 21  2  0  0  0
 20 46  1  0  0  0
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 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>
CHEMBL471663

>  <PubChem CID>
44592109

>  <Formula>
C19H25N3OS

>  <Molecular Weight>
343.489000

>  <IUPAC Name>


>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1CCC(CC1)COC2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
CCCCN1CCC(CC1)COC2=NC3=C(N4C2=CC=C4)SC=C3

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

>  <InChI Key>
CZPMNOSNQHHGTD-UHFFFAOYSA-N

