
 CHEMBL380509

 71 75  0  0  0  0  0  0  0  0999 V2000
    6.6985   -2.3524    3.0160 C   0  0  0  0  0
    6.4691   -2.3619    1.5706 N   0  0  0  0  0
    5.0906   -1.9405    1.2486 C   0  0  0  0  0
    4.8298   -0.4144    1.3299 C   0  0  0  0  0
    5.7916    0.4184    0.5695 N   0  0  0  0  0
    7.1583    0.0178    0.9686 C   0  0  0  0  0
    7.4417   -1.5005    0.8700 C   0  0  0  0  0
    5.5348    0.3137   -0.8755 C   0  0  0  0  0
    6.3900    1.2663   -1.7167 C   0  0  0  0  0
    5.9778    1.2067   -3.1922 C   0  0  0  0  0
    6.9582    1.8892   -4.0539 N   0  0  0  0  0
    6.5964    3.2769   -4.3793 C   0  0  0  0  0
    7.6945    4.3075   -4.6992 C   0  0  0  0  0
    7.6310    4.5538   -6.2110 C   0  0  0  0  0
    6.2026    4.2263   -6.6017 C   0  0  0  0  0
    5.6152    3.3589   -5.5210 C   0  0  0  0  0
    5.8643    2.7769   -6.8846 C   0  0  0  0  0
    5.4050    5.3113   -7.2913 C   0  0  0  0  0
    5.6541    5.6209   -8.6422 C   0  0  0  0  0
    4.9601    6.6398   -9.3003 C   0  0  0  0  0
    3.9956    7.3611   -8.6136 C   0  0  0  0  0
    3.7167    7.0842   -7.2827 C   0  0  0  0  0
    4.4223    6.0701   -6.6270 C   0  0  0  0  0
    3.3290    8.3400   -9.2395 F   0  0  0  0  0
    8.1156    1.2694   -4.5637 C   0  0  0  0  0
    8.8628    1.8071   -5.3769 O   0  0  0  0  0
    8.3476    0.0059   -4.0437 N   0  0  0  0  0
    9.4035   -0.8946   -4.2743 C   0  0  0  0  0
   10.5051   -0.6485   -5.0961 C   0  0  0  0  0
   11.5106   -1.6267   -5.2522 C   0  0  0  0  0
   11.3861   -2.8418   -4.5815 C   0  0  0  0  0
   10.2995   -3.1002   -3.7587 C   0  0  0  0  0
    9.3151   -2.1271   -3.6038 C   0  0  0  0  0
   12.3243   -3.7876   -4.7224 F   0  0  0  0  0
   12.7157   -1.4125   -6.1171 C   0  0  0  0  0
   13.8853   -1.5300   -5.4284 F   0  0  0  0  0
   12.7910   -2.3040   -7.1440 F   0  0  0  0  0
   12.7571   -0.1808   -6.6975 F   0  0  0  0  0
    7.7090   -2.7099    3.2440 H   0  0  0  0  0
    6.0079   -3.0415    3.5149 H   0  0  0  0  0
    6.5770   -1.3626    3.4671 H   0  0  0  0  0
    4.3737   -2.4663    1.8918 H   0  0  0  0  0
    4.8666   -2.2849    0.2312 H   0  0  0  0  0
    3.8048   -0.2016    1.0016 H   0  0  0  0  0
    4.8663   -0.1004    2.3809 H   0  0  0  0  0
    7.9151    0.5686    0.4011 H   0  0  0  0  0
    7.3109    0.3395    2.0073 H   0  0  0  0  0
    7.4505   -1.7926   -0.1878 H   0  0  0  0  0
    8.4573   -1.7056    1.2316 H   0  0  0  0  0
    4.4833    0.5701   -1.0601 H   0  0  0  0  0
    5.6760   -0.7106   -1.2395 H   0  0  0  0  0
    7.4494    1.0081   -1.6237 H   0  0  0  0  0
    6.2867    2.2952   -1.3516 H   0  0  0  0  0
    4.9919    1.6687   -3.3238 H   0  0  0  0  0
    5.8551    0.1718   -3.5321 H   0  0  0  0  0
    6.0997    3.6632   -3.4794 H   0  0  0  0  0
    8.6927    4.0465   -4.3397 H   0  0  0  0  0
    7.4254    5.2512   -4.2039 H   0  0  0  0  0
    7.9028    5.5907   -6.4380 H   0  0  0  0  0
    8.3298    3.9061   -6.7500 H   0  0  0  0  0
    4.5897    3.4849   -5.2040 H   0  0  0  0  0
    4.9989    2.5578   -7.5010 H   0  0  0  0  0
    6.6767    2.0726   -7.0186 H   0  0  0  0  0
    6.4142    5.0617   -9.1849 H   0  0  0  0  0
    5.1719    6.8739  -10.3385 H   0  0  0  0  0
    2.9588    7.6601   -6.7619 H   0  0  0  0  0
    4.2013    5.8742   -5.5809 H   0  0  0  0  0
    7.6808   -0.3234   -3.3722 H   0  0  0  0  0
   10.6093    0.2986   -5.6211 H   0  0  0  0  0
   10.2246   -4.0546   -3.2467 H   0  0  0  0  0
    8.4706   -2.3511   -2.9555 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
 10 55  1  0  0  0
 11 25  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 15  1  0  0  0
 14 59  1  0  0  0
 14 60  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 17 62  1  0  0  0
 17 63  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 64  1  0  0  0
 20 21  2  0  0  0
 20 65  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 66  1  0  0  0
 23 67  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 68  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 69  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 70  1  0  0  0
 33 71  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL380509

>  <PubChem CID>
11519451

>  <Formula>
C28H33F5N4O

>  <Molecular Weight>
536.591000

>  <IUPAC Name>
1-[(1S,4R,5S)-1-(4-fluorophenyl)-4-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCN(CC1)CCCN(C2CCC3(C2C3)C4=CC=C(C=C4)F)C(=O)NC5=CC(=C(C=C5)F)C(F)(F)F

>  <Isomeric SMILES>
CN1CCN(CC1)CCCN([C@@H]2CC[C@]3([C@@H]2C3)C4=CC=C(C=C4)F)C(=O)NC5=CC(=C(C=C5)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C28H33F5N4O/c1-35-13-15-36(16-14-35)11-2-12-37(26(38)34-21-7-8-24(30)22(17-21)28(31,32)33)25-9-10-27(18-23(25)27)19-3-5-20(29)6-4-19/h3-8,17,23,25H,2,9-16,18H2,1H3,(H,34,38)/t23-,25-,27-/m1/s1

>  <InChI Key>
BDOAKUCQOMBQGQ-DFZDUAMZSA-N

