
 CHEMBL1830698

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.8079    1.7697    0.2308 C   0  0  0  0  0
    0.5459    2.4162   -0.4309 C   0  0  0  0  0
   -0.6819    1.5467   -0.3103 C   0  0  0  0  0
   -0.6743    0.1830   -0.1052 C   0  0  0  0  0
    0.5988   -0.4744    0.0626 C   0  0  0  0  0
    1.7423    0.2777    0.1891 C   0  0  0  0  0
    2.7555   -0.6227    0.3249 N   0  0  0  0  0
    2.3273   -1.9053    0.2812 N   0  0  0  0  0
    0.9971   -1.8047    0.1244 C   0  0  0  0  0
   -1.8826   -0.4472   -0.0387 N   0  0  0  0  0
   -2.8454    0.4399   -0.2032 C   0  0  0  0  0
   -2.2859    2.0721   -0.4818 S   0  0  0  0  0
   -4.1736    0.2195   -0.1767 N   0  0  0  0  0
   -4.8912   -0.8855    0.2638 C   0  0  0  0  0
   -4.3232   -2.0870    0.6742 C   0  0  0  0  0
   -5.1430   -3.1196    1.1303 C   0  0  0  0  0
   -6.5161   -2.9350    1.1603 C   0  0  0  0  0
   -7.0094   -1.7199    0.7268 C   0  0  0  0  0
   -6.2329   -0.7043    0.2852 N   0  0  0  0  0
    2.7149    2.1439   -0.2559 H   0  0  0  0  0
    1.8493    2.0790    1.2831 H   0  0  0  0  0
    0.7498    2.5640   -1.4994 H   0  0  0  0  0
    0.3746    3.4061    0.0074 H   0  0  0  0  0
    3.7465   -0.4514    0.4563 H   0  0  0  0  0
    0.3976   -2.7028    0.0587 H   0  0  0  0  0
   -4.8090    0.9837   -0.3627 H   0  0  0  0  0
   -3.2506   -2.2409    0.6571 H   0  0  0  0  0
   -4.7037   -4.0564    1.4607 H   0  0  0  0  0
   -7.1818   -3.7147    1.5110 H   0  0  0  0  0
   -8.0767   -1.5188    0.7242 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1830698

>  <PubChem CID>
46700737

>  <Formula>
C13H11N5S

>  <Molecular Weight>
269.326000

>  <IUPAC Name>
N-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[4,3-e][1,3]benzothiazol-2-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2=C(C3=C1NN=C3)N=C(S2)NC4=CC=CC=N4

>  <Isomeric SMILES>
C1CC2=C(C3=C1NN=C3)N=C(S2)NC4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C13H11N5S/c1-2-6-14-11(3-1)16-13-17-12-8-7-15-18-9(8)4-5-10(12)19-13/h1-3,6-7H,4-5H2,(H,15,18)(H,14,16,17)

>  <InChI Key>
MIOXQGMSPSEKCA-UHFFFAOYSA-N

