
 CHEMBL1830711

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.1842   -3.1007    0.3062 C   0  0  0  0  0
   -1.3022   -2.7761    0.1363 C   0  0  0  0  0
   -1.6245   -1.3369    0.3193 C   0  0  0  0  0
   -0.8995   -0.1819    0.1158 C   0  0  0  0  0
   -1.7676    0.8665    0.4674 C   0  0  0  0  0
   -2.9663    0.4196    0.8584 N   0  0  0  0  0
   -2.8526   -0.9154    0.7583 N   0  0  0  0  0
    0.4758   -0.0386   -0.3414 C   0  0  0  0  0
    1.3115   -1.0715   -0.7101 C   0  0  0  0  0
    1.0627   -2.5428   -0.8148 C   0  0  0  0  0
    2.8403   -0.4271   -1.1190 S   0  0  0  0  0
    2.2768    1.1787   -0.8153 C   0  0  0  0  0
    1.0184    1.2296   -0.4265 N   0  0  0  0  0
    2.9914    2.3030   -1.0131 N   0  0  0  0  0
    4.3293    2.4633   -1.3462 C   0  0  0  0  0
    4.6569    3.6585   -1.8650 N   0  0  0  0  0
    5.9452    3.8461   -2.2196 C   0  0  0  0  0
    6.9242    2.9030   -2.0450 C   0  0  0  0  0
    6.5052    1.7296   -1.4783 C   0  0  0  0  0
    5.2282    1.4903   -1.1311 N   0  0  0  0  0
    0.5449   -2.7592    1.2862 H   0  0  0  0  0
    0.2863   -4.1945    0.2972 H   0  0  0  0  0
   -1.8653   -3.3669    0.8709 H   0  0  0  0  0
   -1.6434   -3.0996   -0.8549 H   0  0  0  0  0
   -1.5766    1.9321    0.4555 H   0  0  0  0  0
   -3.6559   -1.4818    1.0093 H   0  0  0  0  0
    0.6150   -2.7623   -1.7913 H   0  0  0  0  0
    2.0208   -3.0795   -0.7853 H   0  0  0  0  0
    2.4955    3.1787   -1.0717 H   0  0  0  0  0
    6.1669    4.8117   -2.6633 H   0  0  0  0  0
    7.9524    3.0734   -2.3306 H   0  0  0  0  0
    7.1982    0.9160   -1.2798 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1830711

>  <PubChem CID>
46836713

>  <Formula>
C13H12N6S

>  <Molecular Weight>
284.341000

>  <IUPAC Name>
N-pyrimidin-2-yl-4,5,6,7-tetrahydropyrazolo[2,3]cyclohepta[2,4-b][1,3]thiazol-2-amine

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2=C(C=NN2)C3=C(C1)SC(=N3)NC4=NC=CC=N4

>  <Isomeric SMILES>
C1CC2=C(C=NN2)C3=C(C1)SC(=N3)NC4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C13H12N6S/c1-3-9-8(7-16-19-9)11-10(4-1)20-13(17-11)18-12-14-5-2-6-15-12/h2,5-7H,1,3-4H2,(H,16,19)(H,14,15,17,18)

>  <InChI Key>
HYJWPTWQMAYKAM-UHFFFAOYSA-N

