
 CHEMBL3949822

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3978   -0.1737    1.2996 C   0  0  0  0  0
    2.3804    0.8178    1.8615 C   0  0  0  0  0
    2.3288    0.7014    3.3810 C   0  0  0  0  0
    2.7983    2.1626    1.5696 O   0  0  0  0  0
    2.7474    2.5516    0.2674 C   0  0  0  0  0
    2.2039    1.9073   -0.6201 O   0  0  0  0  0
    3.4591    3.7242    0.0591 N   0  0  0  0  0
    3.6016    4.2145   -1.3011 C   0  0  0  0  0
    4.8169    5.1090   -1.5614 C   0  0  0  0  0
    5.6757    5.4325   -0.3270 C   0  0  0  0  0
    4.6903    5.7680    0.8034 C   0  0  0  0  0
    3.8745    4.5479    1.1878 C   0  0  0  0  0
    6.7164    4.4488    0.0902 N   0  0  0  0  0
    6.7966    3.1746   -0.5960 C   0  0  0  0  0
    7.2389    3.0981   -2.0426 C   0  0  0  0  0
    8.0872    2.4859   -0.9874 C   0  0  0  0  0
    7.5955    4.8743    1.1110 C   0  0  0  0  0
    7.6084    6.0380    1.5216 O   0  0  0  0  0
    8.5674    3.9471    1.7500 C   0  0  0  0  0
    8.2607    2.6287    2.0951 C   0  0  0  0  0
    9.2440    1.8031    2.6619 C   0  0  0  0  0
   10.5330    2.2905    2.9336 C   0  0  0  0  0
   10.8046    3.6363    2.6528 C   0  0  0  0  0
    9.8332    4.4563    2.0702 C   0  0  0  0  0
   11.5601    1.4175    3.4863 C   0  0  0  0  0
   11.5983    0.1493    4.0275 C   0  0  0  0  0
   12.8854   -0.1923    4.3628 N   0  0  0  0  0
   13.5782    0.8679    4.0174 C   0  0  0  0  0
   12.8513    1.8861    3.4830 O   0  0  0  0  0
    3.3823   -0.1757    0.2040 H   0  0  0  0  0
    3.1944   -1.1927    1.6376 H   0  0  0  0  0
    4.4159    0.1056    1.5936 H   0  0  0  0  0
    1.3792    0.6339    1.4521 H   0  0  0  0  0
    3.2894    0.9860    3.8273 H   0  0  0  0  0
    2.0824   -0.3154    3.6987 H   0  0  0  0  0
    1.5797    1.3867    3.7925 H   0  0  0  0  0
    2.6804    4.7589   -1.5443 H   0  0  0  0  0
    3.6398    3.3588   -1.9863 H   0  0  0  0  0
    5.4030    4.7252   -2.3984 H   0  0  0  0  0
    4.4225    6.0623   -1.9438 H   0  0  0  0  0
    6.2333    6.3483   -0.5656 H   0  0  0  0  0
    5.1849    6.1664    1.6940 H   0  0  0  0  0
    4.0116    6.5604    0.4598 H   0  0  0  0  0
    4.4607    3.9164    1.8659 H   0  0  0  0  0
    2.9760    4.8553    1.7361 H   0  0  0  0  0
    5.9845    2.5104   -0.3044 H   0  0  0  0  0
    7.6282    3.9901   -2.5208 H   0  0  0  0  0
    6.6917    2.4379   -2.7050 H   0  0  0  0  0
    8.1168    1.4029   -0.9264 H   0  0  0  0  0
    9.0433    2.9591   -0.8009 H   0  0  0  0  0
    7.2694    2.2246    1.9135 H   0  0  0  0  0
    8.9885    0.7672    2.8749 H   0  0  0  0  0
   11.7783    4.0646    2.8817 H   0  0  0  0  0
   10.0699    5.4987    1.8625 H   0  0  0  0  0
   10.7762   -0.5325    4.1910 H   0  0  0  0  0
   14.6441    1.0267    4.1029 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  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3949822

>  <PubChem CID>
89995724

>  <Formula>
C22H27N3O4

>  <Molecular Weight>
397.475000

>  <IUPAC Name>
propan-2-yl 4-[cyclopropyl-[4-(1,3-oxazol-5-yl)benzoyl]amino]piperidine-1-carboxylate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)OC(=O)N1CCC(CC1)N(C2CC2)C(=O)C3=CC=C(C=C3)C4=CN=CO4

>  <Isomeric SMILES>
CC(C)OC(=O)N1CCC(CC1)N(C2CC2)C(=O)C3=CC=C(C=C3)C4=CN=CO4

>  <InChI Std. ID>
InChI=1S/C22H27N3O4/c1-15(2)29-22(27)24-11-9-19(10-12-24)25(18-7-8-18)21(26)17-5-3-16(4-6-17)20-13-23-14-28-20/h3-6,13-15,18-19H,7-12H2,1-2H3

>  <InChI Key>
BFVMQFVNWZBLJB-UHFFFAOYSA-N

