
 CHEMBL261977

 49 53  0  0  0  0  0  0  0  0999 V2000
    0.7947    1.0421   -0.6692 C   0  0  0  0  0
   -0.7225    1.2907   -0.7541 C   0  0  0  0  0
   -1.4227    0.1841   -1.4470 N   0  0  0  0  0
   -1.0423   -1.1520   -0.9332 C   0  0  0  0  0
    0.4880   -1.3186   -0.7982 C   0  0  0  0  0
    1.1745   -0.2450   -0.0399 N   0  0  0  0  0
    0.8136   -0.3099    1.3854 C   0  0  0  0  0
    1.5525    0.6996    2.2163 C   0  0  0  0  0
    0.9388    1.6551    2.9362 C   0  0  0  0  0
    1.6102    2.6503    3.7869 C   0  0  0  0  0
    2.9315    3.0651    3.5783 C   0  0  0  0  0
    3.5180    4.0254    4.4084 C   0  0  0  0  0
    2.7852    4.5920    5.4489 C   0  0  0  0  0
    1.4641    4.2051    5.6556 C   0  0  0  0  0
    0.8793    3.2439    4.8268 C   0  0  0  0  0
   -2.7981    0.3667   -1.5967 C   0  0  0  0  0
   -3.5153    0.6370   -0.5236 N   0  0  0  0  0
   -4.8974    0.8010   -0.7252 C   0  0  0  0  0
   -5.5164    0.7069   -1.9359 C   0  0  0  0  0
   -4.7741    0.4312   -3.0583 N   0  0  0  0  0
   -3.4154    0.2534   -2.9146 C   0  0  0  0  0
   -2.8859   -0.0054   -4.1637 C   0  0  0  0  0
   -3.9593    0.0167   -5.0893 C   0  0  0  0  0
   -5.1123    0.2871   -4.3806 C   0  0  0  0  0
   -7.1728    0.9463   -1.9000 S   0  0  0  0  0
   -7.1103    1.1884   -0.1889 C   0  0  0  0  0
   -5.8212    1.0823    0.3084 C   0  0  0  0  0
    1.2091    1.0528   -1.6867 H   0  0  0  0  0
    1.2784    1.8825   -0.1587 H   0  0  0  0  0
   -0.8914    2.2186   -1.3140 H   0  0  0  0  0
   -1.1358    1.4395    0.2503 H   0  0  0  0  0
   -1.5252   -1.3307    0.0352 H   0  0  0  0  0
   -1.4143   -1.9192   -1.6234 H   0  0  0  0  0
    0.7115   -2.2945   -0.3495 H   0  0  0  0  0
    0.9258   -1.3526   -1.8049 H   0  0  0  0  0
    1.0939   -1.2977    1.7741 H   0  0  0  0  0
   -0.2663   -0.2168    1.5470 H   0  0  0  0  0
    2.6334    0.5948    2.2255 H   0  0  0  0  0
   -0.1480    1.7158    2.9206 H   0  0  0  0  0
    3.5223    2.6546    2.7636 H   0  0  0  0  0
    4.5465    4.3314    4.2384 H   0  0  0  0  0
    3.2425    5.3372    6.0942 H   0  0  0  0  0
    0.8865    4.6495    6.4622 H   0  0  0  0  0
   -0.1540    2.9571    5.0085 H   0  0  0  0  0
   -1.8401   -0.1825   -4.3794 H   0  0  0  0  0
   -3.8989   -0.1431   -6.1583 H   0  0  0  0  0
   -6.1364    0.3915   -4.7119 H   0  0  0  0  0
   -8.0185    1.3955    0.3601 H   0  0  0  0  0
   -5.5653    1.1986    1.3531 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 27  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL261977

>  <PubChem CID>
10833258

>  <Formula>
C22H22N4S

>  <Molecular Weight>
374.506000

>  <IUPAC Name>


>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC=CC2=CC=CC=C2)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <Isomeric SMILES>
C1CN(CCN1C/C=C/C2=CC=CC=C2)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <InChI Std. ID>
InChI=1S/C22H22N4S/c1-2-6-18(7-3-1)8-4-11-24-13-15-25(16-14-24)21-20-9-5-12-26(20)22-19(23-21)10-17-27-22/h1-10,12,17H,11,13-16H2/b8-4+

>  <InChI Key>
DXTRNUSQQPMWSC-XBXARRHUSA-N

