
 CHEMBL338624

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.3207    1.5443   -1.4208 C   0  0  0  0  0
   -0.7799    1.1195   -0.4451 C   0  0  0  0  0
   -1.3889   -0.1596   -0.8453 N   0  0  0  0  0
   -0.3752   -1.2247   -0.8512 C   0  0  0  0  0
    0.7240   -0.9149   -1.8676 C   0  0  0  0  0
    1.3850    0.4540   -1.6265 C   0  0  0  0  0
    2.3354    0.8725   -2.7593 C   0  0  0  0  0
    3.5272    1.5679   -2.4754 C   0  0  0  0  0
    4.4001    1.9656   -3.4936 C   0  0  0  0  0
    4.0916    1.6803   -4.8185 C   0  0  0  0  0
    2.9118    1.0155   -5.1330 C   0  0  0  0  0
    2.0369    0.6258   -4.1127 C   0  0  0  0  0
    5.1662    2.1581   -6.0738 Cl  0  0  0  0  0
    2.1778    0.3430   -0.4293 O   0  0  0  0  0
   -2.5355   -0.4743    0.0291 C   0  0  0  0  0
   -3.3895   -1.6424   -0.5027 C   0  0  0  0  0
   -4.5736   -1.9371    0.4315 C   0  0  0  0  0
   -5.5439   -3.1569    0.1191 C   0  0  0  0  0
   -5.7871   -3.2550   -1.4328 C   0  0  0  0  0
   -6.6225   -4.3848   -1.8418 N   0  0  0  0  0
   -7.3725   -4.3521   -3.0061 C   0  0  0  0  0
   -7.4479   -3.3537   -3.7120 O   0  0  0  0  0
   -8.0171   -5.5588   -3.1949 N   0  0  0  0  0
   -8.8917   -5.9265   -4.2373 C   0  0  0  0  0
   -9.2735   -5.0786   -5.2772 C   0  0  0  0  0
  -10.1505   -5.5245   -6.2718 C   0  0  0  0  0
  -10.6511   -6.8253   -6.2414 C   0  0  0  0  0
  -10.2813   -7.6958   -5.2096 C   0  0  0  0  0
   -9.4021   -7.2322   -4.2101 C   0  0  0  0  0
  -10.8014   -9.1104   -5.1536 C   0  0  0  0  0
   -9.7996  -10.0330   -5.1890 F   0  0  0  0  0
  -11.4973   -9.3629   -4.0101 F   0  0  0  0  0
  -11.6392   -9.4302   -6.1787 F   0  0  0  0  0
   -4.9225   -4.5162    0.5995 C   0  0  0  0  0
   -5.5943   -5.3830    1.4857 C   0  0  0  0  0
   -5.0047   -6.5616    1.9587 C   0  0  0  0  0
   -3.7374   -6.9308    1.5293 C   0  0  0  0  0
   -3.0796   -6.1405    0.5975 C   0  0  0  0  0
   -3.6738   -4.9633    0.1272 C   0  0  0  0  0
   -6.8508   -2.7842    0.9128 C   0  0  0  0  0
   -6.7925   -2.5914    2.3145 C   0  0  0  0  0
   -7.9268   -2.2615    3.0603 C   0  0  0  0  0
   -9.1499   -2.0941    2.4239 C   0  0  0  0  0
   -9.2339   -2.2508    1.0445 C   0  0  0  0  0
   -8.0988   -2.5877    0.2974 C   0  0  0  0  0
   -0.1464    1.8043   -2.3800 H   0  0  0  0  0
    0.7880    2.4596   -1.0342 H   0  0  0  0  0
   -1.5403    1.9103   -0.4390 H   0  0  0  0  0
   -0.3804    1.0585    0.5758 H   0  0  0  0  0
    0.0479   -1.3754    0.1496 H   0  0  0  0  0
   -0.8122   -2.1806   -1.1552 H   0  0  0  0  0
    1.4784   -1.7107   -1.8240 H   0  0  0  0  0
    0.2610   -0.9690   -2.8589 H   0  0  0  0  0
    3.7902    1.8036   -1.4454 H   0  0  0  0  0
    5.3151    2.4939   -3.2411 H   0  0  0  0  0
    2.6608    0.7989   -6.1679 H   0  0  0  0  0
    1.1141    0.1325   -4.4059 H   0  0  0  0  0
    1.5954    0.1219    0.3132 H   0  0  0  0  0
   -3.1909    0.4044    0.0904 H   0  0  0  0  0
   -2.1920   -0.6891    1.0493 H   0  0  0  0  0
   -2.7581   -2.5202   -0.5813 H   0  0  0  0  0
   -3.7498   -1.3959   -1.5075 H   0  0  0  0  0
   -5.1726   -1.0139    0.4430 H   0  0  0  0  0
   -4.1747   -2.0513    1.4489 H   0  0  0  0  0
   -4.8424   -3.4000   -1.9703 H   0  0  0  0  0
   -6.2181   -2.3218   -1.8157 H   0  0  0  0  0
   -6.3323   -5.2909   -1.5057 H   0  0  0  0  0
   -7.8716   -6.2441   -2.4710 H   0  0  0  0  0
   -8.9100   -4.0575   -5.3396 H   0  0  0  0  0
  -10.4415   -4.8488   -7.0733 H   0  0  0  0  0
  -11.3301   -7.1543   -7.0271 H   0  0  0  0  0
   -9.1198   -7.9149   -3.4113 H   0  0  0  0  0
   -6.5985   -5.1640    1.8417 H   0  0  0  0  0
   -5.5410   -7.1863    2.6690 H   0  0  0  0  0
   -3.2726   -7.8380    1.9054 H   0  0  0  0  0
   -2.1002   -6.4371    0.2294 H   0  0  0  0  0
   -3.1306   -4.4237   -0.6388 H   0  0  0  0  0
   -5.8531   -2.7234    2.8492 H   0  0  0  0  0
   -7.8514   -2.1385    4.1375 H   0  0  0  0  0
  -10.0352   -1.8366    2.9987 H   0  0  0  0  0
  -10.1863   -2.1075    0.5394 H   0  0  0  0  0
   -8.2322   -2.6795   -0.7767 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  5 53  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 54  1  0  0  0
  9 10  2  0  0  0
  9 55  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 56  1  0  0  0
 12 57  1  0  0  0
 14 58  1  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 16 62  1  0  0  0
 17 18  1  0  0  0
 17 63  1  0  0  0
 17 64  1  0  0  0
 18 40  1  0  0  0
 18 34  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 19 66  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 68  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 26 27  2  0  0  0
 26 70  1  0  0  0
 27 28  1  0  0  0
 27 71  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 72  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 73  1  0  0  0
 36 37  2  0  0  0
 36 74  1  0  0  0
 37 38  1  0  0  0
 37 75  1  0  0  0
 38 39  2  0  0  0
 38 76  1  0  0  0
 39 77  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 78  1  0  0  0
 42 43  2  0  0  0
 42 79  1  0  0  0
 43 44  1  0  0  0
 43 80  1  0  0  0
 44 45  2  0  0  0
 44 81  1  0  0  0
 45 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338624

>  <PubChem CID>
11814253

>  <Formula>
C36H37ClF3N3O2

>  <Molecular Weight>
636.156000

>  <IUPAC Name>
1-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-3-[3-(trifluoromethyl)phenyl]urea

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(CNC(=O)NC3=CC=CC(=C3)C(F)(F)F)(C4=CC=CC=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(CNC(=O)NC3=CC=CC(=C3)C(F)(F)F)(C4=CC=CC=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C36H37ClF3N3O2/c37-31-17-15-29(16-18-31)35(45)20-23-43(24-21-35)22-8-19-34(27-9-3-1-4-10-27,28-11-5-2-6-12-28)26-41-33(44)42-32-14-7-13-30(25-32)36(38,39)40/h1-7,9-18,25,45H,8,19-24,26H2,(H2,41,42,44)

>  <InChI Key>
BRPKVWBIDATEPI-UHFFFAOYSA-N

