
 SMR000117962

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.3104   -1.7729   -1.1881 C   0  0  0  0  0
    1.2005   -0.8621    0.0239 C   0  0  0  0  0
   -0.2084   -0.8894    0.6130 C   0  0  0  0  0
   -0.8451   -2.2947    0.6704 C   0  0  0  0  0
    0.1924   -3.3998    0.4434 C   0  0  0  0  0
    0.9790   -3.2261   -0.8543 C   0  0  0  0  0
   -1.5162   -2.5180    1.9487 N   0  0  0  0  0
   -2.5667   -1.7291    2.3999 C   0  0  0  0  0
   -3.0162   -0.8008    1.7321 O   0  0  0  0  0
   -3.0296   -2.1107    3.8340 C   0  0  0  0  0
   -3.8552   -1.1082    4.6462 C   0  0  0  0  0
   -4.3642   -1.4974    5.8991 C   0  0  0  0  0
   -5.0771   -0.5889    6.6673 C   0  0  0  0  0
   -5.3173    0.6798    6.2894 N   0  0  0  0  0
   -4.8087    1.0556    5.0991 C   0  0  0  0  0
   -4.0779    0.2187    4.2643 C   0  0  0  0  0
   -3.6479   -3.4664    3.8083 N   0  0  0  0  0
   -4.9680   -3.5783    3.1696 C   0  0  0  0  0
   -4.9793   -4.0856    1.7425 C   0  0  0  0  0
   -5.0827   -5.4622    1.4747 C   0  0  0  0  0
   -5.2289   -5.8696    0.1640 C   0  0  0  0  0
   -5.2489   -4.9733   -0.8766 C   0  0  0  0  0
   -5.1196   -3.6203   -0.6644 C   0  0  0  0  0
   -4.9981   -3.1770    0.6577 C   0  0  0  0  0
   -5.4387   -5.5774   -2.0798 O   0  0  0  0  0
   -5.6364   -6.9446   -1.6639 C   0  0  0  0  0
   -5.4059   -7.1520   -0.2549 O   0  0  0  0  0
   -3.1356   -4.6212    4.4228 C   0  0  0  0  0
   -3.6852   -5.7122    4.2537 O   0  0  0  0  0
   -1.9418   -4.5890    5.2864 C   0  0  0  0  0
   -1.5560   -3.5182    5.9967 N   0  0  0  0  0
   -0.2067   -3.9922    6.8595 S   0  0  0  0  0
   -0.1003   -5.5868    6.3754 N   0  0  0  0  0
   -1.1321   -5.7531    5.5457 C   0  0  0  0  0
    0.6252   -1.4168   -1.9675 H   0  0  0  0  0
    2.3192   -1.7130   -1.6130 H   0  0  0  0  0
    1.4609    0.1659   -0.2531 H   0  0  0  0  0
    1.9247   -1.1736    0.7869 H   0  0  0  0  0
   -0.1715   -0.4253    1.6065 H   0  0  0  0  0
   -0.8575   -0.2442    0.0060 H   0  0  0  0  0
   -1.6162   -2.3652   -0.1078 H   0  0  0  0  0
    0.8951   -3.4158    1.2881 H   0  0  0  0  0
   -0.2927   -4.3841    0.4437 H   0  0  0  0  0
    1.9076   -3.8055   -0.7778 H   0  0  0  0  0
    0.4188   -3.6623   -1.6899 H   0  0  0  0  0
   -1.4098   -3.4269    2.3806 H   0  0  0  0  0
   -2.0743   -2.1367    4.3574 H   0  0  0  0  0
   -4.2051   -2.4965    6.2922 H   0  0  0  0  0
   -5.4777   -0.8696    7.6372 H   0  0  0  0  0
   -5.0014    2.0880    4.8196 H   0  0  0  0  0
   -3.6990    0.6376    3.3391 H   0  0  0  0  0
   -5.4794   -2.6093    3.2059 H   0  0  0  0  0
   -5.5927   -4.2447    3.7796 H   0  0  0  0  0
   -5.1018   -6.1986    2.2721 H   0  0  0  0  0
   -5.1477   -2.9185   -1.4905 H   0  0  0  0  0
   -4.9557   -2.1040    0.8376 H   0  0  0  0  0
   -6.6690   -7.2347   -1.8954 H   0  0  0  0  0
   -4.9563   -7.5884   -2.2321 H   0  0  0  0  0
   -1.2891   -6.7375    5.1242 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 51  1  0  0  0
 17 28  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 27  1  0  0  0
 21 22  2  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 34  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
SMR000117962

>  <PubChem CID>
3200707

>  <Formula>
C24H25N5O4S

>  <Molecular Weight>
479.555000

>  <IUPAC Name>
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-1,2,5-thiadiazole-3-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC(CC1)NC(=O)C(C2=CC=NC=C2)N(CC3=CC4=C(C=C3)OCO4)C(=O)C5=NSN=C5

>  <Isomeric SMILES>
C1CCC(CC1)NC(=O)C(C2=CC=NC=C2)N(CC3=CC4=C(C=C3)OCO4)C(=O)C5=NSN=C5

>  <InChI Std. ID>
InChI=1S/C24H25N5O4S/c30-23(27-18-4-2-1-3-5-18)22(17-8-10-25-11-9-17)29(24(31)19-13-26-34-28-19)14-16-6-7-20-21(12-16)33-15-32-20/h6-13,18,22H,1-5,14-15H2,(H,27,30)

>  <InChI Key>
BGSVSADZEMUBIT-UHFFFAOYSA-N

