
 CHEMBL63114

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.4810    1.4480   -0.4284 C   0  0  0  0  0
   -0.9147    1.5224    0.1836 C   0  0  0  0  0
   -1.5530    0.1382    0.2679 C   0  0  0  0  0
   -0.6804   -0.7725    1.0260 N   0  0  0  0  0
    0.6491   -0.9243    0.4113 C   0  0  0  0  0
    1.3411    0.4347    0.3200 C   0  0  0  0  0
   -1.2719   -1.9157    1.5750 C   0  0  0  0  0
   -0.8946   -3.0976    1.1247 N   0  0  0  0  0
   -1.5312   -4.2191    1.6851 C   0  0  0  0  0
   -2.4910   -4.1593    2.6501 C   0  0  0  0  0
   -2.8787   -2.9393    3.1455 N   0  0  0  0  0
   -2.2795   -1.8058    2.6379 C   0  0  0  0  0
   -2.7768   -0.7224    3.3396 C   0  0  0  0  0
   -3.7382   -1.2122    4.2578 C   0  0  0  0  0
   -3.7856   -2.5824    4.1119 C   0  0  0  0  0
   -3.0913   -5.6421    3.1423 S   0  0  0  0  0
   -2.0401   -6.4469    2.0308 C   0  0  0  0  0
   -1.2576   -5.5567    1.3124 C   0  0  0  0  0
    0.4043    1.1569   -1.4830 H   0  0  0  0  0
    0.9552    2.4351   -0.3994 H   0  0  0  0  0
   -1.5469    2.1882   -0.4145 H   0  0  0  0  0
   -0.8470    1.9564    1.1892 H   0  0  0  0  0
   -2.5377    0.2360    0.7352 H   0  0  0  0  0
   -1.7195   -0.2657   -0.7388 H   0  0  0  0  0
    1.2765   -1.5866    1.0205 H   0  0  0  0  0
    0.5566   -1.3735   -0.5855 H   0  0  0  0  0
    1.5417    0.8101    1.3316 H   0  0  0  0  0
    2.3090    0.3260   -0.1816 H   0  0  0  0  0
   -2.4767    0.3085    3.2048 H   0  0  0  0  0
   -4.3248   -0.6304    4.9577 H   0  0  0  0  0
   -4.3769   -3.3267    4.6282 H   0  0  0  0  0
   -2.0508   -7.5259    1.9634 H   0  0  0  0  0
   -0.5340   -5.8552    0.5658 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL63114

>  <PubChem CID>
10539093

>  <Formula>
C14H15N3S

>  <Molecular Weight>
257.355000

>  <IUPAC Name>


>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
C1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3

>  <InChI Std. ID>
InChI=1S/C14H15N3S/c1-2-7-16(8-3-1)13-12-5-4-9-17(12)14-11(15-13)6-10-18-14/h4-6,9-10H,1-3,7-8H2

>  <InChI Key>
AKSHVAMBSAMQEI-UHFFFAOYSA-N

