
 CHEMBL3706812

 68 72  0  0  0  0  0  0  0  0999 V2000
    0.3731    1.1705   -1.7480 C   0  0  0  0  0
   -1.0837    0.7255   -1.6833 C   0  0  0  0  0
   -1.4779    0.2696   -0.2824 C   0  0  0  0  0
   -0.4983   -0.7474    0.3450 C   0  0  0  0  0
    0.6663   -1.1071   -0.6116 C   0  0  0  0  0
    1.3546    0.1644   -1.1398 C   0  0  0  0  0
    1.6541   -2.0908    0.0605 C   0  0  0  0  0
    2.8149   -2.4868   -0.7591 N   0  0  0  0  0
    3.7905   -3.2490    0.0377 C   0  0  0  0  0
    3.3049   -4.6489    0.4099 C   0  0  0  0  0
    2.9019   -5.4462   -0.8263 C   0  0  0  0  0
    1.9509   -4.6627   -1.7495 C   0  0  0  0  0
    2.4821   -3.2325   -1.9813 C   0  0  0  0  0
    1.7767   -5.3584   -3.1184 C   0  0  0  0  0
    1.1189   -6.7163   -3.0514 C   0  0  0  0  0
   -0.2769   -6.8350   -3.1227 C   0  0  0  0  0
   -0.8810   -8.0921   -3.0581 C   0  0  0  0  0
   -0.0920   -9.2268   -2.9125 C   0  0  0  0  0
    1.2912   -9.1308   -2.8365 C   0  0  0  0  0
    1.8973   -7.8767   -2.9121 C   0  0  0  0  0
   -0.6740  -10.4314   -2.8448 F   0  0  0  0  0
   -0.0098   -0.2155    1.6168 N   0  0  0  0  0
   -0.7563   -0.2615    2.7780 C   0  0  0  0  0
   -1.7599   -0.9511    2.8932 O   0  0  0  0  0
   -0.2252    0.5918    3.7230 N   0  0  0  0  0
   -0.6887    0.8221    5.0300 C   0  0  0  0  0
   -1.5709   -0.0430    5.6912 C   0  0  0  0  0
   -1.9563    0.3132    6.9872 C   0  0  0  0  0
   -1.5174    1.4633    7.6323 C   0  0  0  0  0
   -0.6277    2.3174    6.9687 C   0  0  0  0  0
   -0.2146    1.9775    5.6742 C   0  0  0  0  0
   -2.0643    1.5661    8.8853 N   0  0  0  0  0
   -2.8217    0.5011    9.0171 C   0  0  0  0  0
   -2.7852   -0.2870    7.9032 N   0  0  0  0  0
    0.6427    1.3581   -2.7942 H   0  0  0  0  0
    0.4830    2.1329   -1.2311 H   0  0  0  0  0
   -1.2527   -0.0901   -2.3960 H   0  0  0  0  0
   -1.7355    1.5490   -1.9991 H   0  0  0  0  0
   -1.5750    1.1586    0.3557 H   0  0  0  0  0
   -2.4803   -0.1755   -0.3245 H   0  0  0  0  0
   -1.0563   -1.6628    0.5710 H   0  0  0  0  0
    0.2208   -1.6274   -1.4705 H   0  0  0  0  0
    1.9129    0.6556   -0.3335 H   0  0  0  0  0
    2.1026   -0.0965   -1.8995 H   0  0  0  0  0
    1.0886   -2.9682    0.3969 H   0  0  0  0  0
    2.0450   -1.6090    0.9651 H   0  0  0  0  0
    4.0589   -2.6936    0.9449 H   0  0  0  0  0
    4.7231   -3.3329   -0.5370 H   0  0  0  0  0
    4.1008   -5.1830    0.9422 H   0  0  0  0  0
    2.4580   -4.5894    1.1036 H   0  0  0  0  0
    3.8096   -5.7205   -1.3781 H   0  0  0  0  0
    2.4305   -6.3804   -0.4998 H   0  0  0  0  0
    0.9690   -4.5987   -1.2616 H   0  0  0  0  0
    3.3938   -3.2869   -2.5930 H   0  0  0  0  0
    1.7755   -2.6647   -2.5973 H   0  0  0  0  0
    2.7499   -5.4565   -3.6183 H   0  0  0  0  0
    1.1767   -4.7188   -3.7801 H   0  0  0  0  0
   -0.9002   -5.9509   -3.2351 H   0  0  0  0  0
   -1.9595   -8.1930   -3.1201 H   0  0  0  0  0
    1.8875  -10.0294   -2.7194 H   0  0  0  0  0
    2.9817   -7.8084   -2.8537 H   0  0  0  0  0
    0.7914    0.3938    1.5935 H   0  0  0  0  0
    0.4476    1.2561    3.3731 H   0  0  0  0  0
   -1.9358   -0.9571    5.2367 H   0  0  0  0  0
   -0.2760    3.2218    7.4547 H   0  0  0  0  0
    0.4727    2.6510    5.1662 H   0  0  0  0  0
   -3.4141    0.2485    9.8863 H   0  0  0  0  0
   -3.2792   -1.1570    7.7694 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 53  1  0  0  0
 13 54  1  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 14 57  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 17 18  2  0  0  0
 17 59  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 60  1  0  0  0
 20 61  1  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 28 29  2  0  0  0
 28 34  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3706812

>  <PubChem CID>
11213416

>  <Formula>
C27H34FN5O

>  <Molecular Weight>
463.601000

>  <IUPAC Name>
1-(3H-benzimidazol-5-yl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(C(C1)CN2CCCC(C2)CC3=CC=C(C=C3)F)NC(=O)NC4=CC5=C(C=C4)N=CN5

>  <Isomeric SMILES>
C1CC[C@H]([C@@H](C1)CN2CCC[C@H](C2)CC3=CC=C(C=C3)F)NC(=O)NC4=CC5=C(C=C4)N=CN5

>  <InChI Std. ID>
InChI=1S/C27H34FN5O/c28-22-9-7-19(8-10-22)14-20-4-3-13-33(16-20)17-21-5-1-2-6-24(21)32-27(34)31-23-11-12-25-26(15-23)30-18-29-25/h7-12,15,18,20-21,24H,1-6,13-14,16-17H2,(H,29,30)(H2,31,32,34)/t20-,21-,24+/m0/s1

>  <InChI Key>
ABUUFHZOOKCABN-AWRGLXIESA-N

