
 CHEMBL253210

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.5212    9.1981   -6.5258 C   0  0  0  0  0
    2.2268   10.1427   -5.7045 N   0  0  0  0  0
    2.9386    9.9593   -4.5401 C   0  0  0  0  0
    3.5058   11.1211   -4.2546 N   0  0  0  0  0
    3.1057   12.0098   -5.2201 N   0  0  0  0  0
    2.3239   11.4217   -6.1092 N   0  0  0  0  0
    3.0956    8.7265   -3.7637 C   0  0  0  0  0
    2.0925    7.7491   -3.6974 C   0  0  0  0  0
    2.2594    6.5662   -2.9673 C   0  0  0  0  0
    3.4426    6.3838   -2.2468 C   0  0  0  0  0
    4.4413    7.3602   -2.2706 C   0  0  0  0  0
    4.2689    8.5209   -3.0270 C   0  0  0  0  0
    1.2891    5.5386   -2.9214 N   0  0  0  0  0
    0.0546    5.5361   -3.5273 C   0  0  0  0  0
   -0.4243    6.4473   -4.1924 O   0  0  0  0  0
   -0.6474    4.3736   -3.2671 N   0  0  0  0  0
   -2.0315    4.2464   -3.7296 C   0  0  0  0  0
   -2.1030    3.8819   -5.2218 C   0  0  0  0  0
   -1.9443    2.3922   -5.4947 C   0  0  0  0  0
   -2.9462    1.5877   -4.6818 C   0  0  0  0  0
   -2.7384    1.8279   -3.1910 C   0  0  0  0  0
   -2.8363    3.3103   -2.7891 C   0  0  0  0  0
   -4.3015    3.8153   -2.6909 C   0  0  0  0  0
   -5.1945    3.1139   -1.7326 N   0  0  0  0  0
   -4.6754    3.1871   -0.3630 C   0  0  0  0  0
   -6.5390    3.7285   -1.8290 C   0  0  0  0  0
   -7.6313    3.1334   -0.9231 C   0  0  0  0  0
   -8.9728    3.8067   -1.2363 C   0  0  0  0  0
  -10.1152    3.3346   -0.3723 C   0  0  0  0  0
  -10.8769    2.2189   -0.7522 C   0  0  0  0  0
  -11.9804    1.8259    0.0073 C   0  0  0  0  0
  -12.3158    2.5409    1.1504 C   0  0  0  0  0
  -11.5608    3.6343    1.5571 C   0  0  0  0  0
  -10.4572    4.0289    0.7988 C   0  0  0  0  0
  -13.3870    2.1753    1.8672 F   0  0  0  0  0
    1.4046    9.6071   -7.5326 H   0  0  0  0  0
    0.5341    9.0261   -6.0897 H   0  0  0  0  0
    2.0946    8.2703   -6.5844 H   0  0  0  0  0
    1.1555    7.9372   -4.2032 H   0  0  0  0  0
    3.6048    5.4875   -1.6540 H   0  0  0  0  0
    5.3559    7.2194   -1.6999 H   0  0  0  0  0
    5.0577    9.2725   -3.0352 H   0  0  0  0  0
    1.4862    4.7549   -2.3137 H   0  0  0  0  0
   -0.1137    3.5285   -3.1318 H   0  0  0  0  0
   -2.4528    5.2567   -3.6384 H   0  0  0  0  0
   -1.3467    4.4309   -5.7954 H   0  0  0  0  0
   -3.0773    4.2007   -5.6133 H   0  0  0  0  0
   -2.0938    2.1976   -6.5630 H   0  0  0  0  0
   -0.9229    2.0727   -5.2529 H   0  0  0  0  0
   -3.9684    1.8573   -4.9729 H   0  0  0  0  0
   -2.8255    0.5204   -4.9036 H   0  0  0  0  0
   -3.4527    1.2220   -2.6229 H   0  0  0  0  0
   -1.7421    1.4573   -2.9178 H   0  0  0  0  0
   -2.3932    3.4046   -1.7897 H   0  0  0  0  0
   -4.7481    3.7509   -3.6916 H   0  0  0  0  0
   -4.2790    4.8828   -2.4293 H   0  0  0  0  0
   -3.6990    2.7006   -0.2787 H   0  0  0  0  0
   -5.3160    2.6378    0.3338 H   0  0  0  0  0
   -4.5815    4.2205   -0.0116 H   0  0  0  0  0
   -6.8822    3.6206   -2.8663 H   0  0  0  0  0
   -6.4710    4.8066   -1.6276 H   0  0  0  0  0
   -7.3899    3.2972    0.1336 H   0  0  0  0  0
   -7.7034    2.0502   -1.0780 H   0  0  0  0  0
   -9.2350    3.6413   -2.2893 H   0  0  0  0  0
   -8.8739    4.8951   -1.1260 H   0  0  0  0  0
  -10.6263    1.6632   -1.6532 H   0  0  0  0  0
  -12.5851    0.9763   -0.2910 H   0  0  0  0  0
  -11.8429    4.1775    2.4528 H   0  0  0  0  0
   -9.8782    4.8939    1.1157 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
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 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 68  1  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL253210

>  <PubChem CID>
11236950

>  <Formula>
C26H34FN7O

>  <Molecular Weight>
479.604000

>  <IUPAC Name>
1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C(=NN=N1)C2=CC(=CC=C2)NC(=O)NC3CCCCC3CN(C)CCCC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CN1C(=NN=N1)C2=CC(=CC=C2)NC(=O)N[C@@H]3CCCC[C@H]3CN(C)CCCC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C26H34FN7O/c1-33(16-6-7-19-12-14-22(27)15-13-19)18-21-8-3-4-11-24(21)29-26(35)28-23-10-5-9-20(17-23)25-30-31-32-34(25)2/h5,9-10,12-15,17,21,24H,3-4,6-8,11,16,18H2,1-2H3,(H2,28,29,35)/t21-,24+/m0/s1

>  <InChI Key>
ADGPNLCKGSWYFU-XUZZJYLKSA-N

