
 CHEMBL3978976

 65 68  0  0  0  0  0  0  0  0999 V2000
   15.1427   11.9083    1.8375 C   0  0  0  0  0
   13.9724   11.0526    1.5012 C   0  0  0  0  0
   13.9622    9.7412    1.5939 N   0  0  0  0  0
   12.7414    9.2474    1.1675 C   0  0  0  0  0
   11.8144   10.2089    0.7638 C   0  0  0  0  0
   12.5180   11.7705    0.9399 S   0  0  0  0  0
   10.5370    9.8580    0.3011 C   0  0  0  0  0
   10.2167    8.4971    0.2205 C   0  0  0  0  0
   11.1350    7.5108    0.5960 C   0  0  0  0  0
   12.3885    7.8833    1.1033 C   0  0  0  0  0
   10.7379    6.0776    0.4301 C   0  0  0  0  0
    9.5468    5.7983    0.4699 O   0  0  0  0  0
   11.7845    5.2010    0.2003 N   0  0  0  0  0
   11.7130    3.8111   -0.0329 C   0  0  0  0  0
   10.5287    3.0801   -0.0971 C   0  0  0  0  0
   10.5608    1.7042   -0.3512 C   0  0  0  0  0
   11.7773    1.0446   -0.5304 C   0  0  0  0  0
   12.9775    1.7570   -0.4571 C   0  0  0  0  0
   12.9307    3.1409   -0.2148 C   0  0  0  0  0
   14.3146    1.0629   -0.5997 C   0  0  0  0  0
   14.5763    0.4396   -1.9169 N   0  0  0  0  0
   15.9267   -0.1554   -1.8656 C   0  0  0  0  0
   16.3704   -0.7728   -3.1918 C   0  0  0  0  0
   16.1995    0.1687   -4.3839 C   0  0  0  0  0
   14.8027    0.7914   -4.3671 C   0  0  0  0  0
   14.4769    1.4207   -3.0087 C   0  0  0  0  0
   17.2624    1.2677   -4.4281 C   0  0  0  0  0
   17.7982    1.7244   -3.4263 O   0  0  0  0  0
   17.5086    1.7297   -5.7084 N   0  0  0  0  0
   18.3731    2.8734   -6.0462 C   0  0  0  0  0
   17.7379    4.1809   -5.5531 C   0  0  0  0  0
   19.7864    2.7190   -5.4584 C   0  0  0  0  0
   18.5009    2.9340   -7.5792 C   0  0  0  0  0
   14.9032   12.5929    2.6574 H   0  0  0  0  0
   15.4587   12.4939    0.9689 H   0  0  0  0  0
   15.9908   11.2896    2.1506 H   0  0  0  0  0
    9.8209   10.6162   -0.0013 H   0  0  0  0  0
    9.2343    8.2085   -0.1539 H   0  0  0  0  0
   13.1110    7.1584    1.4611 H   0  0  0  0  0
   12.7136    5.5915    0.1370 H   0  0  0  0  0
    9.5603    3.5516    0.0373 H   0  0  0  0  0
    9.6291    1.1470   -0.4077 H   0  0  0  0  0
   11.7896   -0.0253   -0.7274 H   0  0  0  0  0
   13.8662    3.6929   -0.1607 H   0  0  0  0  0
   14.3532    0.2890    0.1789 H   0  0  0  0  0
   15.1144    1.7762   -0.3559 H   0  0  0  0  0
   15.9379   -0.9513   -1.1108 H   0  0  0  0  0
   16.6667    0.5873   -1.5427 H   0  0  0  0  0
   17.4155   -1.0924   -3.1086 H   0  0  0  0  0
   15.7775   -1.6783   -3.3724 H   0  0  0  0  0
   16.3123   -0.4304   -5.2972 H   0  0  0  0  0
   14.7059    1.5519   -5.1498 H   0  0  0  0  0
   14.0607    0.0135   -4.5900 H   0  0  0  0  0
   15.1310    2.2835   -2.8263 H   0  0  0  0  0
   13.4518    1.8039   -3.0772 H   0  0  0  0  0
   16.9446    1.3449   -6.4558 H   0  0  0  0  0
   16.7290    4.3073   -5.9637 H   0  0  0  0  0
   18.3342    5.0501   -5.8542 H   0  0  0  0  0
   17.6488    4.2029   -4.4611 H   0  0  0  0  0
   20.2277    1.7567   -5.7413 H   0  0  0  0  0
   19.7889    2.7742   -4.3657 H   0  0  0  0  0
   20.4502    3.5134   -5.8175 H   0  0  0  0  0
   18.9463    2.0130   -7.9735 H   0  0  0  0  0
   19.1289    3.7743   -7.8969 H   0  0  0  0  0
   17.5199    3.0499   -8.0552 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3978976

>  <PubChem CID>
129626163

>  <Formula>
C26H32N4O2S

>  <Molecular Weight>
464.628000

>  <IUPAC Name>
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-2-methyl-1,3-benzothiazole-5-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(S1)C=CC(=C2)C(=O)NC3=CC=CC(=C3)CN4CCC(CC4)C(=O)NC(C)(C)C

>  <Isomeric SMILES>
CC1=NC2=C(S1)C=CC(=C2)C(=O)NC3=CC=CC(=C3)CN4CCC(CC4)C(=O)NC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C26H32N4O2S/c1-17-27-22-15-20(8-9-23(22)33-17)24(31)28-21-7-5-6-18(14-21)16-30-12-10-19(11-13-30)25(32)29-26(2,3)4/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,28,31)(H,29,32)

>  <InChI Key>
ABSPWPFIBZUQNZ-UHFFFAOYSA-N

