
 CHEMBL557109

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.8562    3.6233   -2.3850 C   0  0  0  0  0
    4.7095    4.2110   -1.2664 C   0  0  0  0  0
    6.2250    4.0036   -1.4773 C   0  0  0  0  0
    7.0234    4.7739   -0.4064 C   0  0  0  0  0
    8.5306    4.7353   -0.6278 C   0  0  0  0  0
    6.5939    2.5426   -1.5450 C   0  0  0  0  0
    7.0971    1.9712   -2.6209 N   0  0  0  0  0
    7.2717    0.6101   -2.4598 N   0  0  0  0  0
    6.9010    0.2096   -1.2702 C   0  0  0  0  0
    6.3568    1.4503   -0.2310 S   0  0  0  0  0
    6.8548   -1.0451   -0.7253 N   0  0  0  0  0
    7.1171   -2.1665   -1.4781 C   0  0  0  0  0
    7.4392   -2.2018   -2.6580 O   0  0  0  0  0
    6.9170   -3.4596   -0.7668 C   0  0  0  0  0
    7.2139   -3.6129    0.5927 C   0  0  0  0  0
    6.9809   -4.8404    1.2136 C   0  0  0  0  0
    6.4913   -5.9252    0.4771 C   0  0  0  0  0
    6.1994   -5.7761   -0.8760 C   0  0  0  0  0
    6.4179   -4.5464   -1.5000 C   0  0  0  0  0
    6.2703   -7.1637    1.0211 O   0  0  0  0  0
    6.9299   -7.3041    2.2842 C   0  0  0  0  0
    6.6896   -6.0794    3.1513 C   0  0  0  0  0
    7.2662   -4.9110    2.5537 O   0  0  0  0  0
    2.8003    3.8533   -2.2105 H   0  0  0  0  0
    3.9523    2.5347   -2.4390 H   0  0  0  0  0
    4.1384    4.0438   -3.3553 H   0  0  0  0  0
    4.3877    3.7836   -0.3090 H   0  0  0  0  0
    4.4997    5.2866   -1.2116 H   0  0  0  0  0
    6.4796    4.4466   -2.4511 H   0  0  0  0  0
    6.7974    4.3956    0.5978 H   0  0  0  0  0
    6.7081    5.8253   -0.4198 H   0  0  0  0  0
    8.9319    3.7280   -0.4829 H   0  0  0  0  0
    9.0305    5.3970    0.0868 H   0  0  0  0  0
    8.7898    5.0700   -1.6369 H   0  0  0  0  0
    6.4935   -1.1134    0.2127 H   0  0  0  0  0
    7.6398   -2.8029    1.1763 H   0  0  0  0  0
    5.8159   -6.6166   -1.4482 H   0  0  0  0  0
    6.1984   -4.4354   -2.5611 H   0  0  0  0  0
    6.5268   -8.1977    2.7711 H   0  0  0  0  0
    7.9998   -7.4659    2.1036 H   0  0  0  0  0
    7.1547   -6.2133    4.1330 H   0  0  0  0  0
    5.6180   -5.8989    3.3021 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 23  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL557109

>  <PubChem CID>
2114670

>  <Formula>
C16H19N3O3S

>  <Molecular Weight>
333.406000

>  <IUPAC Name>
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(CC)C1=NN=C(S1)NC(=O)C2=CC3=C(C=C2)OCCO3

>  <Isomeric SMILES>
CCC(CC)C1=NN=C(S1)NC(=O)C2=CC3=C(C=C2)OCCO3

>  <InChI Std. ID>
InChI=1S/C16H19N3O3S/c1-3-10(4-2)15-18-19-16(23-15)17-14(20)11-5-6-12-13(9-11)22-8-7-21-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,19,20)

>  <InChI Key>
GTHODMWAZRBYGQ-UHFFFAOYSA-N

