
 CHEMBL471234

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.2755    1.7849    1.7439 C   0  0  0  0  0
   -1.2085    1.4867    1.9378 C   0  0  0  0  0
   -1.6871    0.3747    0.9985 C   0  0  0  0  0
   -0.8849   -0.8592    1.0761 N   0  0  0  0  0
    0.5317   -0.5483    0.8279 C   0  0  0  0  0
    1.1072    0.5067    1.7749 C   0  0  0  0  0
   -1.1361   -1.5860    2.3320 C   0  0  0  0  0
   -0.4959   -2.9762    2.3755 C   0  0  0  0  0
   -0.8642   -3.7042    3.6640 C   0  0  0  0  0
   -0.1967   -4.9755    3.6614 O   0  0  0  0  0
   -0.3679   -5.7414    4.7696 C   0  0  0  0  0
   -1.0912   -5.3748    5.7902 N   0  0  0  0  0
   -1.1325   -6.3272    6.8315 C   0  0  0  0  0
   -0.4859   -7.5317    6.8035 C   0  0  0  0  0
    0.2703   -7.8820    5.7073 N   0  0  0  0  0
    0.3486   -6.9902    4.6595 C   0  0  0  0  0
    1.1529   -7.5453    3.6842 C   0  0  0  0  0
    1.5715   -8.8139    4.1581 C   0  0  0  0  0
    1.0125   -8.9964    5.4072 C   0  0  0  0  0
   -0.7027   -8.4770    8.1681 S   0  0  0  0  0
   -1.7078   -7.2564    8.8672 C   0  0  0  0  0
   -1.8513   -6.1553    8.0379 C   0  0  0  0  0
    0.4191    2.2848    0.7782 H   0  0  0  0  0
    0.6235    2.4783    2.5174 H   0  0  0  0  0
   -1.7904    2.3974    1.7538 H   0  0  0  0  0
   -1.3932    1.2046    2.9813 H   0  0  0  0  0
   -2.7438    0.1546    1.1933 H   0  0  0  0  0
   -1.6542    0.7442   -0.0349 H   0  0  0  0  0
    1.1488   -1.4521    0.8559 H   0  0  0  0  0
    0.6253   -0.1830   -0.2040 H   0  0  0  0  0
    1.1499    0.1158    2.7983 H   0  0  0  0  0
    2.1389    0.7359    1.4849 H   0  0  0  0  0
   -2.2203   -1.7239    2.4392 H   0  0  0  0  0
   -0.8090   -1.0100    3.2052 H   0  0  0  0  0
    0.5964   -2.9151    2.3188 H   0  0  0  0  0
   -0.8150   -3.5748    1.5133 H   0  0  0  0  0
   -1.9478   -3.8618    3.7147 H   0  0  0  0  0
   -0.5334   -3.1194    4.5306 H   0  0  0  0  0
    1.4073   -7.0850    2.7371 H   0  0  0  0  0
    2.2116   -9.5197    3.6439 H   0  0  0  0  0
    1.0854   -9.8254    6.0979 H   0  0  0  0  0
   -2.1395   -7.4109    9.8465 H   0  0  0  0  0
   -2.4403   -5.2835    8.2908 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL471234

>  <PubChem CID>
44592041

>  <Formula>
C17H21N3OS

>  <Molecular Weight>
315.435000

>  <IUPAC Name>


>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN(CC1)CCCOC2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
C1CCN(CC1)CCCOC2=NC3=C(N4C2=CC=C4)SC=C3

>  <InChI Std. ID>
InChI=1S/C17H21N3OS/c1-2-8-19(9-3-1)10-5-12-21-16-15-6-4-11-20(15)17-14(18-16)7-13-22-17/h4,6-7,11,13H,1-3,5,8-10,12H2

>  <InChI Key>
ALQLSDCRWBIKMM-UHFFFAOYSA-N

