
 SMR000235775

 57 60  0  0  0  0  0  0  0  0999 V2000
    5.5582    5.3577   -6.1160 C   0  0  0  0  0
    5.0701    4.0603   -6.7669 C   0  0  0  0  0
    6.2096    3.0503   -6.9569 C   0  0  0  0  0
    6.6400    2.4156   -5.6376 C   0  0  0  0  0
    5.4481    1.8243   -4.8910 C   0  0  0  0  0
    4.4193    2.8795   -4.6760 N   0  0  0  0  0
    3.9194    3.4307   -5.9700 C   0  0  0  0  0
    3.1814    2.3930   -3.5927 S   0  0  0  0  0
    2.1964    1.6584   -4.3586 O   0  0  0  0  0
    3.7960    1.8246   -2.4125 O   0  0  0  0  0
    2.4729    3.9474   -3.1037 C   0  0  0  0  0
    1.1428    4.2464   -3.4097 C   0  0  0  0  0
    0.5986    5.4670   -2.9968 C   0  0  0  0  0
    1.3850    6.3846   -2.2825 C   0  0  0  0  0
    2.7139    6.0611   -1.9675 C   0  0  0  0  0
    3.2608    4.8445   -2.3778 C   0  0  0  0  0
    0.8524    7.6921   -1.8061 C   0  0  0  0  0
    1.4029    8.2947   -0.8867 O   0  0  0  0  0
   -0.2558    8.1876   -2.4636 N   0  0  0  0  0
   -0.6911    9.4587   -2.1006 N   0  0  0  0  0
   -1.6542   10.1189   -2.7760 C   0  0  0  0  0
   -2.2661    9.6492   -3.8405 N   0  0  0  0  0
   -3.2081   10.5618   -4.2987 C   0  0  0  0  0
   -4.0508   10.3929   -5.4250 C   0  0  0  0  0
   -4.9717   11.4168   -5.7308 C   0  0  0  0  0
   -5.0590   12.5829   -4.9655 C   0  0  0  0  0
   -4.2042   12.7612   -3.8712 C   0  0  0  0  0
   -3.2976   11.7373   -3.5529 C   0  0  0  0  0
   -2.1574   11.6775   -2.2667 S   0  0  0  0  0
   -6.0214   13.6714   -5.3458 C   0  0  0  0  0
   -4.0313    9.1512   -6.2712 C   0  0  0  0  0
    4.7454    6.0904   -6.0666 H   0  0  0  0  0
    6.3695    5.8015   -6.7027 H   0  0  0  0  0
    5.9255    5.1997   -5.0975 H   0  0  0  0  0
    4.6875    4.3261   -7.7610 H   0  0  0  0  0
    7.0703    3.5269   -7.4402 H   0  0  0  0  0
    5.8696    2.2564   -7.6346 H   0  0  0  0  0
    7.3793    1.6302   -5.8312 H   0  0  0  0  0
    7.1340    3.1670   -5.0098 H   0  0  0  0  0
    5.0178    0.9875   -5.4529 H   0  0  0  0  0
    5.8076    1.4459   -3.9284 H   0  0  0  0  0
    3.4651    2.6246   -6.5595 H   0  0  0  0  0
    3.1512    4.1898   -5.7914 H   0  0  0  0  0
    0.5230    3.5342   -3.9510 H   0  0  0  0  0
   -0.4474    5.6659   -3.2138 H   0  0  0  0  0
    3.3258    6.7563   -1.3942 H   0  0  0  0  0
    4.2896    4.5965   -2.1240 H   0  0  0  0  0
   -0.6243    7.8343   -3.3424 H   0  0  0  0  0
   -0.2162    9.8678   -1.2940 H   0  0  0  0  0
   -5.6311   11.2923   -6.5896 H   0  0  0  0  0
   -4.2425   13.6671   -3.2724 H   0  0  0  0  0
   -6.8839   13.2643   -5.8836 H   0  0  0  0  0
   -5.5212   14.4053   -5.9851 H   0  0  0  0  0
   -6.4048   14.1788   -4.4542 H   0  0  0  0  0
   -4.1717    9.4008   -7.3282 H   0  0  0  0  0
   -4.8319    8.4747   -5.9566 H   0  0  0  0  0
   -3.0750    8.6264   -6.1825 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 29  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 31  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
SMR000235775

>  <PubChem CID>
12006202

>  <Formula>
C22H26N4O3S2

>  <Molecular Weight>
458.595000

>  <IUPAC Name>
N'-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzohydrazide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NNC3=NC4=C(C=C(C=C4S3)C)C

>  <Isomeric SMILES>
CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NNC3=NC4=C(C=C(C=C4S3)C)C

>  <InChI Std. ID>
InChI=1S/C22H26N4O3S2/c1-14-5-4-10-26(13-14)31(28,29)18-8-6-17(7-9-18)21(27)24-25-22-23-20-16(3)11-15(2)12-19(20)30-22/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,23,25)(H,24,27)

>  <InChI Key>
MFHDEYXRRYOWCK-UHFFFAOYSA-N

