
 CHEMBL382631

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.3921    0.1916   -1.2575 C   0  0  0  0  0
    1.4680    1.3798   -1.5814 C   0  0  0  0  0
    0.0721    0.7873   -1.5127 C   0  0  0  0  0
   -0.6429    0.6705   -0.1748 C   0  0  0  0  0
    0.1829   -0.4707   -0.6918 C   0  0  0  0  0
    1.6212   -0.6613   -0.2253 C   0  0  0  0  0
    1.7303   -0.3904    1.2342 N   0  0  0  0  0
    0.9282   -1.2937    2.0829 C   0  0  0  0  0
    1.7130   -2.5062    2.6234 C   0  0  0  0  0
    0.8914   -3.3390    3.5181 N   0  0  0  0  0
   -0.2661   -3.9491    2.8499 C   0  0  0  0  0
   -0.7320   -4.9874    3.8562 C   0  0  0  0  0
    0.5461   -5.4401    4.5561 C   0  0  0  0  0
    1.6425   -4.4915    4.0498 C   0  0  0  0  0
    0.3827   -5.3360    5.9674 O   0  0  0  0  0
    2.4729    0.6856    1.7338 C   0  0  0  0  0
    3.0793    1.4575    0.9969 O   0  0  0  0  0
    2.4734    0.8367    3.1066 N   0  0  0  0  0
    3.0802    1.8761    3.8571 C   0  0  0  0  0
    3.8113    2.9327    3.2985 C   0  0  0  0  0
    4.3983    3.9239    4.1074 C   0  0  0  0  0
    4.2306    3.8486    5.4835 C   0  0  0  0  0
    3.4999    2.8167    6.0610 C   0  0  0  0  0
    2.9292    1.8309    5.2495 C   0  0  0  0  0
    4.7785    4.7765    6.2796 F   0  0  0  0  0
    5.2100    5.0422    3.5258 C   0  0  0  0  0
    4.7328    6.2740    3.8588 F   0  0  0  0  0
    6.5093    5.0160    3.9339 F   0  0  0  0  0
    5.2570    5.0281    2.1635 F   0  0  0  0  0
   -0.8048    0.9311   -2.7353 C   0  0  0  0  0
   -1.8269    1.8984   -2.7626 C   0  0  0  0  0
   -2.6456    2.0783   -3.8790 C   0  0  0  0  0
   -2.4454    1.2979   -5.0125 C   0  0  0  0  0
   -1.4299    0.3375   -5.0254 C   0  0  0  0  0
   -0.6226    0.1544   -3.8905 C   0  0  0  0  0
   -1.2092   -0.4499   -6.2029 C   0  0  0  0  0
   -1.0336   -1.0821   -7.1566 N   0  0  0  0  0
    2.4916   -0.4039   -2.1767 H   0  0  0  0  0
    3.4099    0.4743   -0.9827 H   0  0  0  0  0
    1.7067    1.7874   -2.5695 H   0  0  0  0  0
    1.5680    2.1908   -0.8530 H   0  0  0  0  0
   -0.2790    1.2819    0.6431 H   0  0  0  0  0
   -1.7152    0.5176   -0.1504 H   0  0  0  0  0
   -0.2933   -1.3735   -1.0481 H   0  0  0  0  0
    1.9224   -1.7079   -0.3576 H   0  0  0  0  0
    0.0777   -1.6503    1.4951 H   0  0  0  0  0
    0.4843   -0.7253    2.9075 H   0  0  0  0  0
    2.5843   -2.1423    3.1815 H   0  0  0  0  0
    2.1016   -3.0957    1.7828 H   0  0  0  0  0
    0.0207   -4.4356    1.9088 H   0  0  0  0  0
   -1.0632   -3.2279    2.6457 H   0  0  0  0  0
   -1.4428   -4.5462    4.5658 H   0  0  0  0  0
   -1.2363   -5.8201    3.3548 H   0  0  0  0  0
    0.7848   -6.4817    4.3184 H   0  0  0  0  0
    2.3284   -4.1843    4.8459 H   0  0  0  0  0
    2.2106   -4.9878    3.2532 H   0  0  0  0  0
    0.2328   -4.3933    6.1626 H   0  0  0  0  0
    2.0300    0.1210    3.6567 H   0  0  0  0  0
    3.9558    3.0156    2.2248 H   0  0  0  0  0
    3.3819    2.7836    7.1400 H   0  0  0  0  0
    2.3633    1.0342    5.7245 H   0  0  0  0  0
   -1.9864    2.5309   -1.8903 H   0  0  0  0  0
   -3.4292    2.8323   -3.8608 H   0  0  0  0  0
   -3.0787    1.4491   -5.8844 H   0  0  0  0  0
    0.1711   -0.5903   -3.9092 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
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 16 17  2  0  0  0
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 18 58  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 60  1  0  0  0
 24 61  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 35 65  1  0  0  0
 36 37  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL382631

>  <PubChem CID>
10217978

>  <Formula>
C27H28F4N4O2

>  <Molecular Weight>
516.541000

>  <IUPAC Name>
1-[(1S,4R,5S)-1-(3-cyanophenyl)-4-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2(CC2C1N(CCN3CCC(C3)O)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F)C5=CC=CC(=C5)C#N

>  <Isomeric SMILES>
C1C[C@@]2(C[C@@H]2[C@@H]1N(CCN3CC[C@H](C3)O)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F)C5=CC=CC(=C5)C#N

>  <InChI Std. ID>
InChI=1S/C27H28F4N4O2/c28-23-5-4-19(13-21(23)27(29,30)31)33-25(37)35(11-10-34-9-7-20(36)16-34)24-6-8-26(14-22(24)26)18-3-1-2-17(12-18)15-32/h1-5,12-13,20,22,24,36H,6-11,14,16H2,(H,33,37)/t20-,22-,24-,26-/m1/s1

>  <InChI Key>
PGNSWMRBUZTYDX-VAWGVZAWSA-N

