
 CHEMBL381810

 68 72  0  0  0  0  0  0  0  0999 V2000
    4.2640    1.1282    3.4508 C   0  0  0  0  0
    3.9810    1.1728    2.0170 N   0  0  0  0  0
    4.8899    2.1058    1.3208 C   0  0  0  0  0
    6.3209    1.5669    1.0851 C   0  0  0  0  0
    6.3756    0.2626    0.3944 N   0  0  0  0  0
    5.5140   -0.6848    1.1433 C   0  0  0  0  0
    4.0738   -0.1742    1.4152 C   0  0  0  0  0
    5.9559    0.3187   -1.0176 C   0  0  0  0  0
    6.8069    1.2294   -1.9147 C   0  0  0  0  0
    6.2529    1.1995   -3.3440 C   0  0  0  0  0
    7.0060    2.0331   -4.2960 N   0  0  0  0  0
    6.3931    3.2427   -4.8959 C   0  0  0  0  0
    4.9440    3.6225   -4.5075 C   0  0  0  0  0
    5.0785    4.5359   -3.2815 C   0  0  0  0  0
    6.3284    5.3464   -3.5855 C   0  0  0  0  0
    7.1611    4.5068   -4.5363 C   0  0  0  0  0
    7.6769    4.8025   -3.1575 C   0  0  0  0  0
    6.1462    6.8331   -3.8656 C   0  0  0  0  0
    6.8714    7.8188   -3.1725 C   0  0  0  0  0
    6.7039    9.1832   -3.4381 C   0  0  0  0  0
    5.7830    9.5996   -4.3923 C   0  0  0  0  0
    5.0356    8.6534   -5.0833 C   0  0  0  0  0
    5.2240    7.2916   -4.8272 C   0  0  0  0  0
    8.1816    1.4273   -4.7762 C   0  0  0  0  0
    8.5531    0.3394   -4.3409 O   0  0  0  0  0
    8.8521    2.1147   -5.7619 N   0  0  0  0  0
    9.9642    1.6579   -6.5115 C   0  0  0  0  0
   10.4194    0.3331   -6.5094 C   0  0  0  0  0
   11.5302   -0.0358   -7.2730 C   0  0  0  0  0
   12.1840    0.9114   -8.0496 C   0  0  0  0  0
   11.7368    2.2260   -8.0802 C   0  0  0  0  0
   10.6251    2.5981   -7.3143 C   0  0  0  0  0
   13.2547    0.5785   -8.7884 F   0  0  0  0  0
   12.0748   -1.6707   -7.2437 Cl  0  0  0  0  0
    3.5363    0.4878    3.9614 H   0  0  0  0  0
    4.1581    2.1264    3.8915 H   0  0  0  0  0
    5.2672    0.7570    3.6831 H   0  0  0  0  0
    4.9453    3.0566    1.8660 H   0  0  0  0  0
    4.4393    2.3584    0.3523 H   0  0  0  0  0
    6.9173    2.3185    0.5587 H   0  0  0  0  0
    6.8229    1.4550    2.0550 H   0  0  0  0  0
    5.4661   -1.6468    0.6178 H   0  0  0  0  0
    6.0017   -0.9034    2.1019 H   0  0  0  0  0
    3.5193   -0.1528    0.4687 H   0  0  0  0  0
    3.5414   -0.9046    2.0375 H   0  0  0  0  0
    4.9070    0.6226   -1.1088 H   0  0  0  0  0
    6.0215   -0.6967   -1.4306 H   0  0  0  0  0
    7.8540    0.9089   -1.8904 H   0  0  0  0  0
    6.7740    2.2584   -1.5523 H   0  0  0  0  0
    5.2018    1.4777   -3.3186 H   0  0  0  0  0
    6.2609    0.1662   -3.7153 H   0  0  0  0  0
    6.4201    3.0981   -5.9823 H   0  0  0  0  0
    4.2470    2.7957   -4.3675 H   0  0  0  0  0
    4.5242    4.2198   -5.3286 H   0  0  0  0  0
    4.1837    5.1536   -3.1526 H   0  0  0  0  0
    5.2108    3.9498   -2.3653 H   0  0  0  0  0
    7.6056    5.0074   -5.3873 H   0  0  0  0  0
    8.5289    5.4685   -3.0842 H   0  0  0  0  0
    7.7093    4.0148   -2.4168 H   0  0  0  0  0
    7.5875    7.5267   -2.4077 H   0  0  0  0  0
    7.2913    9.9168   -2.8935 H   0  0  0  0  0
    5.6441   10.6593   -4.5935 H   0  0  0  0  0
    4.3030    8.9708   -5.8218 H   0  0  0  0  0
    4.6230    6.5771   -5.3831 H   0  0  0  0  0
    8.6435    3.0944   -5.8394 H   0  0  0  0  0
    9.9222   -0.4356   -5.9245 H   0  0  0  0  0
   12.2553    2.9551   -8.6963 H   0  0  0  0  0
   10.2932    3.6326   -7.3516 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 44  1  0  0  0
  7 45  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
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 24  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  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 57  1  0  0  0
 17 58  1  0  0  0
 17 59  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 21  2  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 22 23  2  0  0  0
 22 63  1  0  0  0
 23 64  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 65  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 67  1  0  0  0
 32 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL381810

>  <PubChem CID>
11648753

>  <Formula>
C27H34ClFN4O

>  <Molecular Weight>
485.044000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C27H34ClFN4O/c1-31-14-16-32(17-15-31)12-5-13-33(26(34)30-21-8-9-24(29)23(28)18-21)25-10-11-27(19-22(25)27)20-6-3-2-4-7-20/h2-4,6-9,18,22,25H,5,10-17,19H2,1H3,(H,30,34)/t22-,25-,27-/m1/s1

>  <InChI Key>
OTUYJHFHWAHNGR-AVPJRLCVSA-N

