
 CHEMBL346711

 79 83  0  0  0  0  0  0  0  0999 V2000
    1.8436   -4.7098    6.4671 C   0  0  0  0  0
    3.1027   -5.5432    6.6841 C   0  0  0  0  0
    4.1458   -5.1855    5.6040 C   0  0  0  0  0
    4.9903   -4.3107    5.8193 O   0  0  0  0  0
    4.0014   -5.7965    4.3613 N   0  0  0  0  0
    3.3846   -7.1090    4.1829 C   0  0  0  0  0
    2.6915   -7.2292    2.8286 C   0  0  0  0  0
    3.6006   -6.9579    1.7022 N   0  0  0  0  0
    4.2236   -5.6201    1.8815 C   0  0  0  0  0
    4.8950   -5.4228    3.2623 C   0  0  0  0  0
    2.8832   -7.0144    0.4138 C   0  0  0  0  0
    2.2142   -8.3737    0.1497 C   0  0  0  0  0
    1.3930   -8.3484   -1.1301 C   0  0  0  0  0
    2.2663   -8.1909   -2.2444 O   0  0  0  0  0
    1.6599   -8.2807   -3.4657 C   0  0  0  0  0
    0.3224   -7.9848   -3.7163 C   0  0  0  0  0
   -0.1852   -8.1025   -5.0075 C   0  0  0  0  0
    0.6228   -8.5102   -6.0693 C   0  0  0  0  0
    1.9751   -8.7849   -5.8111 C   0  0  0  0  0
    2.4894   -8.6667   -4.5175 C   0  0  0  0  0
    0.1036   -8.6260   -7.4192 C   0  0  0  0  0
   -1.1925   -8.7775   -7.7360 N   0  0  0  0  0
   -1.1946   -8.8135   -9.1275 O   0  0  0  0  0
    0.1041   -8.6825   -9.5173 C   0  0  0  0  0
    0.9405   -8.5948   -8.5112 N   0  0  0  0  0
    0.3675   -8.6749  -10.9746 C   0  0  0  0  0
    1.4847   -7.7044  -11.3651 C   0  0  0  0  0
    2.8789   -8.1048  -10.8680 C   0  0  0  0  0
    3.8659   -7.4859  -11.8570 C   0  0  0  0  0
    3.0347   -6.9620  -13.0238 C   0  0  0  0  0
    1.6790   -7.6340  -12.8786 C   0  0  0  0  0
   -1.4733   -7.7795   -5.1954 F   0  0  0  0  0
    3.6346   -5.3547    8.0231 N   0  0  0  0  0
    3.2207   -6.1851    9.0423 C   0  0  0  0  0
    2.4053   -7.0876    8.8780 O   0  0  0  0  0
    3.7779   -5.9448   10.3950 C   0  0  0  0  0
    3.0294   -6.3951   11.4930 C   0  0  0  0  0
    3.4984   -6.2029   12.7921 C   0  0  0  0  0
    4.7212   -5.5684   12.9947 C   0  0  0  0  0
    5.4825   -5.1346   11.9085 C   0  0  0  0  0
    5.0146   -5.3252   10.6044 C   0  0  0  0  0
    5.3003   -5.3249   14.5956 Cl  0  0  0  0  0
    1.0611   -4.9850    7.1819 H   0  0  0  0  0
    1.4447   -4.8466    5.4560 H   0  0  0  0  0
    2.0515   -3.6416    6.5987 H   0  0  0  0  0
    2.8489   -6.5980    6.6219 H   0  0  0  0  0
    2.6369   -7.3343    4.9393 H   0  0  0  0  0
    4.1806   -7.8582    4.2811 H   0  0  0  0  0
    2.3073   -8.2520    2.7805 H   0  0  0  0  0
    1.8334   -6.5439    2.8014 H   0  0  0  0  0
    4.9802   -5.4624    1.1035 H   0  0  0  0  0
    3.4609   -4.8387    1.7598 H   0  0  0  0  0
    5.7927   -6.0477    3.3411 H   0  0  0  0  0
    5.2075   -4.3783    3.3710 H   0  0  0  0  0
    3.5990   -6.8176   -0.3940 H   0  0  0  0  0
    2.1234   -6.2226    0.3696 H   0  0  0  0  0
    1.5196   -8.6384    0.9522 H   0  0  0  0  0
    2.9828   -9.1534    0.0943 H   0  0  0  0  0
    0.6817   -7.5165   -1.0720 H   0  0  0  0  0
    0.8430   -9.2943   -1.2162 H   0  0  0  0  0
   -0.3558   -7.6418   -2.9446 H   0  0  0  0  0
    2.6385   -9.0949   -6.6169 H   0  0  0  0  0
    3.5378   -8.8859   -4.3283 H   0  0  0  0  0
   -0.5516   -8.3890  -11.5020 H   0  0  0  0  0
    0.6133   -9.6937  -11.2948 H   0  0  0  0  0
    1.2509   -6.6983  -10.9881 H   0  0  0  0  0
    2.9978   -9.1950  -10.8633 H   0  0  0  0  0
    3.0700   -7.7484   -9.8506 H   0  0  0  0  0
    4.4378   -6.6743  -11.3947 H   0  0  0  0  0
    4.5844   -8.2412  -12.1936 H   0  0  0  0  0
    2.9240   -5.8745  -12.9387 H   0  0  0  0  0
    3.5000   -7.1752  -13.9906 H   0  0  0  0  0
    0.8849   -7.0664  -13.3733 H   0  0  0  0  0
    1.7068   -8.6385  -13.3175 H   0  0  0  0  0
    4.2493   -4.5639    8.1705 H   0  0  0  0  0
    2.0759   -6.8981   11.3353 H   0  0  0  0  0
    2.9070   -6.5515   13.6342 H   0  0  0  0  0
    6.4442   -4.6546   12.0702 H   0  0  0  0  0
    5.6372   -5.0102    9.7719 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2 33  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
  9 52  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 13 14  1  0  0  0
 13 59  1  0  0  0
 13 60  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 62  1  0  0  0
 20 63  1  0  0  0
 21 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 28 68  1  0  0  0
 29 30  1  0  0  0
 29 69  1  0  0  0
 29 70  1  0  0  0
 30 31  1  0  0  0
 30 71  1  0  0  0
 30 72  1  0  0  0
 31 73  1  0  0  0
 31 74  1  0  0  0
 33 34  1  0  0  0
 33 75  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 76  1  0  0  0
 38 39  2  0  0  0
 38 77  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 78  1  0  0  0
 41 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL346711

>  <PubChem CID>
44374106

>  <Formula>
C31H37ClFN5O4

>  <Molecular Weight>
598.116000

>  <IUPAC Name>
4-chloro-N-[(2R)-1-[4-[3-[4-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-3-fluorophenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C(=O)N1CCN(CC1)CCCOC2=CC(=C(C=C2)C3=NOC(=N3)CC4CCCC4)F)NC(=O)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C[C@H](C(=O)N1CCN(CC1)CCCOC2=CC(=C(C=C2)C3=NOC(=N3)CC4CCCC4)F)NC(=O)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C31H37ClFN5O4/c1-21(34-30(39)23-7-9-24(32)10-8-23)31(40)38-16-14-37(15-17-38)13-4-18-41-25-11-12-26(27(33)20-25)29-35-28(42-36-29)19-22-5-2-3-6-22/h7-12,20-22H,2-6,13-19H2,1H3,(H,34,39)/t21-/m1/s1

>  <InChI Key>
ALNCEGZMYYLYMF-OAQYLSRUSA-N

