Mrv0541 09211104392D          

 24 26  0  0  0  0            999 V2000
    4.0668    2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385    4.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    4.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    3.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    5.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    5.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    4.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305    3.3851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    2.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
 11 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2862

> <SMILES>
ClC1=C(NC2=NCCN2)C2=NSN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)

> <INCHI_KEY>
InChIKey=XFYDIVBRZNQMJC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.015589235791968

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.018893678

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8ClN5S

> <JCHEM_IUPAC>
5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine

> <JCHEM_LOGP>
2.0246730729999998

> <JCHEM_MASS>
253.711

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
64.76640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_TRADITIONAL_IUPAC>
tizanidine

$$$$