
 UNII-7W7511NPF8

 46 49  0  0  0  0  0  0  0  0999 V2000
   -2.1765    3.3006   -0.5208 C   0  0  0  0  0
   -2.1649    2.0539    0.3638 C   0  0  0  0  0
   -2.7509    0.8943   -0.3252 N   0  0  0  0  0
   -2.0354    0.5999   -1.5780 C   0  0  0  0  0
   -2.0277    1.8085   -2.5190 C   0  0  0  0  0
   -1.4550    3.0592   -1.8479 C   0  0  0  0  0
    0.0466    2.9446   -1.6688 C   0  0  0  0  0
    0.7794    2.0772   -2.1142 O   0  0  0  0  0
    0.5745    3.9792   -0.9856 O   0  0  0  0  0
   -2.7368   -0.2696    0.5849 C   0  0  0  0  0
   -3.4618   -1.4865    0.0494 C   0  0  0  0  0
   -2.7869   -2.7066   -0.1019 C   0  0  0  0  0
   -3.4585   -3.8338   -0.5816 C   0  0  0  0  0
   -4.8080   -3.7513   -0.9262 C   0  0  0  0  0
   -5.4945   -2.5469   -0.7597 C   0  0  0  0  0
   -4.8223   -1.4184   -0.2815 C   0  0  0  0  0
   -5.4083   -4.9188   -1.3318 O   0  0  0  0  0
   -6.3677   -4.9362   -2.2605 C   0  0  0  0  0
   -6.5472   -3.9847   -3.1489 N   0  0  0  0  0
   -7.6251   -4.2935   -3.9583 C   0  0  0  0  0
   -8.1274   -3.4940   -5.0047 C   0  0  0  0  0
   -9.2405   -3.9229   -5.7346 C   0  0  0  0  0
   -9.8535   -5.1361   -5.4367 C   0  0  0  0  0
   -9.3689   -5.9519   -4.4092 C   0  0  0  0  0
   -8.2515   -5.5100   -3.6816 C   0  0  0  0  0
   -7.4281   -6.2757   -2.3790 S   0  0  0  0  0
   -3.2169    3.5869   -0.7258 H   0  0  0  0  0
   -1.7287    4.1372    0.0279 H   0  0  0  0  0
   -2.7485    2.2782    1.2654 H   0  0  0  0  0
   -1.1390    1.8389    0.6898 H   0  0  0  0  0
   -1.0087    0.2738   -1.3713 H   0  0  0  0  0
   -2.5288   -0.2191   -2.1144 H   0  0  0  0  0
   -1.4609    1.5601   -3.4243 H   0  0  0  0  0
   -3.0567    2.0167   -2.8423 H   0  0  0  0  0
   -1.6172    3.9159   -2.5142 H   0  0  0  0  0
    1.5384    3.7978   -0.9916 H   0  0  0  0  0
   -3.2342   -0.0042    1.5279 H   0  0  0  0  0
   -1.7037   -0.5341    0.8475 H   0  0  0  0  0
   -1.7326   -2.7879    0.1525 H   0  0  0  0  0
   -2.9259   -4.7742   -0.6891 H   0  0  0  0  0
   -6.5513   -2.4688   -0.9986 H   0  0  0  0  0
   -5.3620   -0.4806   -0.1720 H   0  0  0  0  0
   -7.6460   -2.5477   -5.2317 H   0  0  0  0  0
   -9.6275   -3.3007   -6.5381 H   0  0  0  0  0
  -10.7206   -5.4562   -6.0106 H   0  0  0  0  0
   -9.8471   -6.8989   -4.1792 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
UNII-7W7511NPF8

>  <PubChem CID>
11245596

>  <Formula>
C20H20N2O3S

>  <Molecular Weight>
368.451000

>  <IUPAC Name>
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1C(=O)O)CC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3

>  <Isomeric SMILES>
C1CN(CCC1C(=O)O)CC2=CC=C(C=C2)OC3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C20H20N2O3S/c23-19(24)15-9-11-22(12-10-15)13-14-5-7-16(8-6-14)25-20-21-17-3-1-2-4-18(17)26-20/h1-8,15H,9-13H2,(H,23,24)

>  <InChI Key>
BUZBVOKDNAZIIM-UHFFFAOYSA-N

