
 TC-N 22A

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0635   -2.9010    0.0666 C   0  0  0  0  0
   -1.4152   -2.5021    0.1197 C   0  0  0  0  0
   -1.6595   -1.0581    0.3837 C   0  0  0  0  0
   -0.8930    0.0763    0.2116 C   0  0  0  0  0
   -1.6999    1.1402    0.6505 C   0  0  0  0  0
   -2.9023    0.7262    1.0600 N   0  0  0  0  0
   -2.8497   -0.6064    0.8931 N   0  0  0  0  0
    0.4718    0.1889   -0.2770 C   0  0  0  0  0
    1.2248   -0.8399   -0.8030 C   0  0  0  0  0
    0.8379   -2.2558   -1.0867 C   0  0  0  0  0
    2.8099   -0.2675   -1.1133 S   0  0  0  0  0
    2.3610    1.3118   -0.5675 C   0  0  0  0  0
    1.1047    1.4092   -0.1881 N   0  0  0  0  0
    3.2925    2.2855   -0.5394 N   0  0  0  0  0
    3.1364    3.6125   -0.1481 C   0  0  0  0  0
    1.9250    4.2978   -0.2147 C   0  0  0  0  0
    1.8647    5.6352    0.1704 C   0  0  0  0  0
    3.0145    6.2615    0.6253 C   0  0  0  0  0
    4.1809    5.5196    0.6594 C   0  0  0  0  0
    4.2665    4.2260    0.2715 N   0  0  0  0  0
    0.5522   -2.6855    1.0248 H   0  0  0  0  0
    0.1030   -3.9898   -0.0684 H   0  0  0  0  0
   -1.8955   -3.0939    0.9110 H   0  0  0  0  0
   -1.9053   -2.7799   -0.8206 H   0  0  0  0  0
   -1.4597    2.1960    0.6883 H   0  0  0  0  0
   -3.6666   -1.1505    1.1514 H   0  0  0  0  0
    0.2455   -2.2920   -2.0111 H   0  0  0  0  0
    1.7381   -2.8579   -1.2723 H   0  0  0  0  0
    4.2672    2.0224   -0.4786 H   0  0  0  0  0
    1.0287    3.8143   -0.5850 H   0  0  0  0  0
    0.9249    6.1781    0.1115 H   0  0  0  0  0
    3.0035    7.2983    0.9402 H   0  0  0  0  0
    5.1099    5.9579    1.0094 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
 16 30  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
M  END

>  <Chemical Name>
TC-N 22A

>  <PubChem CID>
46836562

>  <Formula>
C14H13N5S

>  <Molecular Weight>
283.353000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C14H13N5S/c1-2-7-15-12(6-1)17-14-18-13-9-8-16-19-10(9)4-3-5-11(13)20-14/h1-2,6-8H,3-5H2,(H,16,19)(H,15,17,18)

>  <InChI Key>
DBISXWCOHGUFSF-UHFFFAOYSA-N

