
 CHEMBL196149

 54 57  0  0  0  0  0  0  0  0999 V2000
    3.1881   -0.6806    1.3755 C   0  0  0  0  0
    2.6690   -0.1556    0.0199 C   0  0  0  0  0
    3.2590   -1.0677   -1.0801 C   0  0  0  0  0
    1.1343   -0.3123   -0.0335 C   0  0  0  0  0
    3.0463    1.3281   -0.1355 C   0  0  0  0  0
    3.8767    1.7912   -1.1669 C   0  0  0  0  0
    4.2156    3.1458   -1.2758 C   0  0  0  0  0
    3.7325    4.0871   -0.3597 C   0  0  0  0  0
    2.8938    3.6408    0.6649 C   0  0  0  0  0
    2.5616    2.2844    0.7774 C   0  0  0  0  0
    4.0961    5.4932   -0.4522 C   0  0  0  0  0
    3.5792    6.5559    0.1312 N   0  0  0  0  0
    4.3426    7.6355   -0.2754 N   0  0  0  0  0
    5.2847    7.1526   -1.0611 C   0  0  0  0  0
    5.1814    5.7976   -1.2303 O   0  0  0  0  0
    6.4013    7.8170   -1.7203 C   0  0  0  0  0
    7.3916    7.0902   -2.3978 C   0  0  0  0  0
    8.4837    7.7390   -2.9804 C   0  0  0  0  0
    8.6111    9.1316   -2.9011 C   0  0  0  0  0
    7.6134    9.8638   -2.2445 C   0  0  0  0  0
    6.5216    9.2121   -1.6599 C   0  0  0  0  0
    9.8285    9.8214   -3.4799 C   0  0  0  0  0
    9.9468    9.6295   -4.9349 N   0  0  0  0  0
    9.0938   10.5870   -5.6798 C   0  0  0  0  0
   10.2854   11.5606   -5.7820 C   0  0  0  0  0
   11.1469   10.3269   -5.4514 C   0  0  0  0  0
   10.5292   12.2697   -7.1211 C   0  0  0  0  0
    9.7209   12.5289   -8.0014 O   0  0  0  0  0
   11.8153   12.6632   -7.2922 O   0  0  0  0  0
    2.7330   -0.1575    2.2237 H   0  0  0  0  0
    4.2746   -0.5562    1.4569 H   0  0  0  0  0
    2.9649   -1.7470    1.4980 H   0  0  0  0  0
    4.3551   -1.0444   -1.0794 H   0  0  0  0  0
    2.9116   -0.7729   -2.0773 H   0  0  0  0  0
    2.9603   -2.1121   -0.9303 H   0  0  0  0  0
    0.6354    0.2084    0.7911 H   0  0  0  0  0
    0.8423   -1.3670    0.0310 H   0  0  0  0  0
    0.7294    0.0895   -0.9699 H   0  0  0  0  0
    4.2865    1.1159   -1.9131 H   0  0  0  0  0
    4.8636    3.4538   -2.0942 H   0  0  0  0  0
    2.4992    4.3448    1.3963 H   0  0  0  0  0
    1.9155    1.9853    1.6005 H   0  0  0  0  0
    7.3348    6.0060   -2.4682 H   0  0  0  0  0
    9.2437    7.1522   -3.4935 H   0  0  0  0  0
    7.6812   10.9470   -2.1716 H   0  0  0  0  0
    5.7662    9.8038   -1.1443 H   0  0  0  0  0
   10.7057    9.3780   -2.9892 H   0  0  0  0  0
    9.8293   10.8805   -3.1903 H   0  0  0  0  0
    8.2136   10.9759   -5.1569 H   0  0  0  0  0
    8.7554   10.1859   -6.6438 H   0  0  0  0  0
   10.2821   12.2964   -4.9643 H   0  0  0  0  0
   11.5764    9.8306   -6.3311 H   0  0  0  0  0
   11.9597   10.4974   -4.7370 H   0  0  0  0  0
   11.8062   13.1065   -8.1677 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL196149

>  <PubChem CID>
11502026

>  <Formula>
C23H25N3O3

>  <Molecular Weight>
391.471000

>  <IUPAC Name>
1-[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)CN4CC(C4)C(=O)O

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)CN4CC(C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-17(9-11-19)21-25-24-20(29-21)16-6-4-15(5-7-16)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)

>  <InChI Key>
CCKXTEGCXIXMQR-UHFFFAOYSA-N

