
 MLS000083032

 37 41  0  0  0  0  0  0  0  0999 V2000
   -1.9099    2.3287    0.1116 C   0  0  0  0  0
   -2.3219    0.8131    0.0075 C   0  0  0  0  0
   -1.0085    0.1518   -0.0515 C   0  0  0  0  0
   -0.0012    1.0458   -0.2465 C   0  0  0  0  0
   -0.4143    2.4488   -0.3546 C   0  0  0  0  0
    1.1528    0.3539   -0.2917 N   0  0  0  0  0
    0.9427   -0.9768   -0.1322 N   0  0  0  0  0
   -0.3942   -1.1033    0.0140 C   0  0  0  0  0
   -1.1081   -2.3986    0.2023 C   0  0  0  0  0
   -2.4264   -2.4933    0.3007 N   0  0  0  0  0
   -2.7564   -3.8175    0.4581 N   0  0  0  0  0
   -1.6340   -4.4898    0.4409 C   0  0  0  0  0
   -0.5485   -3.6613    0.2805 N   0  0  0  0  0
    0.7823   -3.9950    0.2812 N   0  0  0  0  0
    1.0953   -5.2468    0.1090 C   0  0  0  0  0
    0.1213   -6.3661   -0.2313 C   0  0  0  0  0
   -1.4389   -6.1881    0.6543 S   0  0  0  0  0
    2.5504   -5.5991    0.1743 C   0  0  0  0  0
    3.0922   -6.6310   -0.5995 C   0  0  0  0  0
    4.4585   -6.9280   -0.5129 C   0  0  0  0  0
    5.2875   -6.1936    0.3433 C   0  0  0  0  0
    4.7475   -5.1551    1.1056 C   0  0  0  0  0
    3.3864   -4.8550    1.0175 C   0  0  0  0  0
    6.9773   -6.5140    0.4994 Cl  0  0  0  0  0
    5.0576   -8.2163   -1.4987 Cl  0  0  0  0  0
   -1.9803    2.6430    1.1615 H   0  0  0  0  0
   -2.5753    2.9759   -0.4684 H   0  0  0  0  0
   -2.8910    0.6361   -0.9105 H   0  0  0  0  0
   -2.9177    0.5091    0.8723 H   0  0  0  0  0
    0.1508    3.1215    0.2951 H   0  0  0  0  0
   -0.3627    2.7995   -1.3897 H   0  0  0  0  0
    2.1032    0.6849   -0.4247 H   0  0  0  0  0
    0.5367   -7.3429    0.0286 H   0  0  0  0  0
   -0.0674   -6.3414   -1.3095 H   0  0  0  0  0
    2.4749   -7.1990   -1.2901 H   0  0  0  0  0
    5.3811   -4.5711    1.7691 H   0  0  0  0  0
    2.9826   -4.0356    1.6113 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 36  1  0  0  0
 23 37  1  0  0  0
M  END

>  <Chemical Name>
MLS000083032

>  <PubChem CID>
665910

>  <Formula>
C16H12Cl2N6S

>  <Molecular Weight>
391.274000

>  <IUPAC Name>
6-(3,4-dichlorophenyl)-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2=C(C1)NN=C2C3=NN=C4N3N=C(CS4)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
C1CC2=C(C1)NN=C2C3=NN=C4N3N=C(CS4)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C16H12Cl2N6S/c17-10-5-4-8(6-11(10)18)13-7-25-16-22-21-15(24(16)23-13)14-9-2-1-3-12(9)19-20-14/h4-6H,1-3,7H2,(H,19,20)

>  <InChI Key>
AKVGDCSDHQWUBP-UHFFFAOYSA-N

