
 CHEMBL203445

 69 73  0  0  0  0  0  0  0  0999 V2000
   -1.1426    0.5177   -2.9373 C   0  0  0  0  0
    0.1501    1.0804   -2.5536 N   0  0  0  0  0
    0.7977    0.2846   -1.4927 C   0  0  0  0  0
    1.4734   -1.0294   -1.9656 C   0  0  0  0  0
    2.3988   -0.8864   -3.1154 N   0  0  0  0  0
    1.6892   -0.1345   -4.1765 C   0  0  0  0  0
    1.0537    1.2000   -3.7156 C   0  0  0  0  0
    3.6560   -0.2292   -2.6932 C   0  0  0  0  0
    4.7341   -0.1633   -3.7991 C   0  0  0  0  0
    5.9995    0.4305   -3.3316 N   0  0  0  0  0
    7.1093   -0.4364   -2.8845 C   0  0  0  0  0
    6.8945   -1.9643   -2.8879 C   0  0  0  0  0
    7.3689   -2.4527   -4.2645 C   0  0  0  0  0
    8.4987   -1.5093   -4.6371 C   0  0  0  0  0
    8.3196   -0.2747   -3.7917 C   0  0  0  0  0
    8.1700   -0.1731   -5.2827 C   0  0  0  0  0
    9.8329   -2.1206   -5.0278 C   0  0  0  0  0
    9.8822   -3.1342   -6.0053 C   0  0  0  0  0
   11.0859   -3.7120   -6.4184 C   0  0  0  0  0
   12.2879   -3.2705   -5.8768 C   0  0  0  0  0
   12.2819   -2.2557   -4.9191 C   0  0  0  0  0
   11.0629   -1.7005   -4.4930 C   0  0  0  0  0
   13.5157   -1.7683   -4.3838 C   0  0  0  0  0
   14.5177   -1.3612   -3.9495 N   0  0  0  0  0
    6.0043    1.8339   -3.2765 C   0  0  0  0  0
    5.0075    2.4784   -3.5975 O   0  0  0  0  0
    7.1884    2.4077   -2.8751 N   0  0  0  0  0
    7.5500    3.7706   -2.9289 C   0  0  0  0  0
    6.7319    4.7812   -3.4458 C   0  0  0  0  0
    7.1754    6.1148   -3.4995 C   0  0  0  0  0
    8.4495    6.4172   -3.0319 C   0  0  0  0  0
    9.2781    5.4281   -2.5159 C   0  0  0  0  0
    8.8285    4.1076   -2.4637 C   0  0  0  0  0
    8.9005    7.6774   -3.0780 F   0  0  0  0  0
    6.3193    7.2134   -4.0518 C   0  0  0  0  0
    6.0693    8.1967   -3.1431 F   0  0  0  0  0
    6.8801    7.8275   -5.1307 F   0  0  0  0  0
    5.0944    6.7878   -4.4733 F   0  0  0  0  0
   -1.6217    1.1468   -3.6963 H   0  0  0  0  0
   -1.8212    0.5038   -2.0771 H   0  0  0  0  0
   -1.0727   -0.5004   -3.3326 H   0  0  0  0  0
    0.0750    0.0551   -0.6994 H   0  0  0  0  0
    1.5548    0.9189   -1.0149 H   0  0  0  0  0
    1.9933   -1.4964   -1.1198 H   0  0  0  0  0
    0.6912   -1.7445   -2.2521 H   0  0  0  0  0
    2.3420    0.0474   -5.0359 H   0  0  0  0  0
    0.8984   -0.7856   -4.5723 H   0  0  0  0  0
    1.8506    1.9081   -3.4566 H   0  0  0  0  0
    0.5243    1.6604   -4.5592 H   0  0  0  0  0
    4.0821   -0.8058   -1.8616 H   0  0  0  0  0
    3.4726    0.7749   -2.2958 H   0  0  0  0  0
    4.3767    0.4556   -4.6296 H   0  0  0  0  0
    4.9067   -1.1482   -4.2355 H   0  0  0  0  0
    7.3574   -0.1280   -1.8616 H   0  0  0  0  0
    5.8835   -2.2952   -2.6398 H   0  0  0  0  0
    7.5616   -2.4040   -2.1333 H   0  0  0  0  0
    7.6856   -3.4988   -4.1983 H   0  0  0  0  0
    6.5705   -2.3941   -5.0119 H   0  0  0  0  0
    9.1741    0.1697   -3.3052 H   0  0  0  0  0
    8.9477    0.3603   -5.8209 H   0  0  0  0  0
    7.1865   -0.0326   -5.7157 H   0  0  0  0  0
    8.9562   -3.4825   -6.4610 H   0  0  0  0  0
   11.0798   -4.4982   -7.1699 H   0  0  0  0  0
   13.2237   -3.7128   -6.2123 H   0  0  0  0  0
   11.0850   -0.9080   -3.7487 H   0  0  0  0  0
    7.8832    1.7932   -2.4920 H   0  0  0  0  0
    5.7375    4.5605   -3.8257 H   0  0  0  0  0
   10.2707    5.6908   -2.1622 H   0  0  0  0  0
    9.4959    3.3485   -2.0635 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 25  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 55  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 16  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 16 60  1  0  0  0
 16 61  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 19 20  2  0  0  0
 19 63  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 65  1  0  0  0
 23 24  3  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 67  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 68  1  0  0  0
 33 69  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>
CHEMBL203445

>  <PubChem CID>
11526592

>  <Formula>
C28H31F4N5O

>  <Molecular Weight>
529.584000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C28H31F4N5O/c1-35-9-11-36(12-10-35)13-14-37(26(38)34-21-5-6-24(29)22(16-21)28(30,31)32)25-7-8-27(17-23(25)27)20-4-2-3-19(15-20)18-33/h2-6,15-16,23,25H,7-14,17H2,1H3,(H,34,38)/t23-,25-,27-/m1/s1

>  <InChI Key>
HDFATZWMVJFIFI-DFZDUAMZSA-N

