
 CHEMBL2203614

 66 70  0  0  0  0  0  0  0  0999 V2000
    2.1512    2.4409   -4.8704 C   0  0  0  0  0
    3.0054    3.1192   -3.8615 C   0  0  0  0  0
    3.2051    4.4205   -3.8127 N   0  0  0  0  0
    3.9855    4.6401   -2.7098 C   0  0  0  0  0
    4.4609    5.8529   -2.1886 C   0  0  0  0  0
    5.2324    5.8341   -1.0216 C   0  0  0  0  0
    5.5190    4.6302   -0.3815 C   0  0  0  0  0
    5.0513    3.4123   -0.8864 C   0  0  0  0  0
    4.2908    3.4442   -2.0664 C   0  0  0  0  0
    3.6846    2.4748   -2.8428 N   0  0  0  0  0
    3.6867    1.0335   -2.5950 C   0  0  0  0  0
    2.8672    0.6879   -1.3531 C   0  0  0  0  0
    2.9395   -0.7997   -1.0311 C   0  0  0  0  0
    4.3328   -1.2322   -0.8602 N   0  0  0  0  0
    5.0564   -1.0473   -2.1355 C   0  0  0  0  0
    5.0926    0.4219   -2.5547 C   0  0  0  0  0
    4.4397   -2.6444   -0.4362 C   0  0  0  0  0
    4.1353   -2.9498    1.0477 C   0  0  0  0  0
    2.6563   -3.1120    1.4526 C   0  0  0  0  0
    1.8762   -4.0713    0.5703 C   0  0  0  0  0
    2.3323   -5.3670    0.2842 C   0  0  0  0  0
    1.6017   -6.2055   -0.5613 C   0  0  0  0  0
    0.4030   -5.7659   -1.1206 C   0  0  0  0  0
   -0.0753   -4.4925   -0.8255 C   0  0  0  0  0
    0.6534   -3.6546    0.0178 C   0  0  0  0  0
    2.5473   -3.5111    2.8532 N   0  0  0  0  0
    1.4646   -3.1383    3.6298 C   0  0  0  0  0
    0.5469   -2.4487    3.1813 O   0  0  0  0  0
    1.5564   -3.6208    5.0999 C   0  0  0  0  0
    0.4165   -3.1841    6.0656 C   0  0  0  0  0
    0.5835   -4.5429    6.7680 C   0  0  0  0  0
    1.1427   -5.0789    5.4340 C   0  0  0  0  0
    1.4517    1.7447   -4.3974 H   0  0  0  0  0
    2.7671    1.8957   -5.5921 H   0  0  0  0  0
    1.5562    3.1776   -5.4211 H   0  0  0  0  0
    4.2212    6.7850   -2.6873 H   0  0  0  0  0
    5.6029    6.7687   -0.6095 H   0  0  0  0  0
    6.1136    4.6349    0.5297 H   0  0  0  0  0
    5.2723    2.4879   -0.3639 H   0  0  0  0  0
    3.1825    0.5683   -3.4511 H   0  0  0  0  0
    1.8194    0.9763   -1.5061 H   0  0  0  0  0
    3.2136    1.2545   -0.4808 H   0  0  0  0  0
    2.3730   -0.9258   -0.1121 H   0  0  0  0  0
    2.4343   -1.3841   -1.8110 H   0  0  0  0  0
    6.0953   -1.3838   -2.0297 H   0  0  0  0  0
    4.6020   -1.6515   -2.9321 H   0  0  0  0  0
    5.7496    0.9594   -1.8652 H   0  0  0  0  0
    5.5600    0.5088   -3.5442 H   0  0  0  0  0
    5.4917   -2.9391   -0.5599 H   0  0  0  0  0
    3.8742   -3.2984   -1.1092 H   0  0  0  0  0
    4.5971   -2.1762    1.6772 H   0  0  0  0  0
    4.6716   -3.8748    1.3048 H   0  0  0  0  0
    2.1888   -2.1273    1.4029 H   0  0  0  0  0
    3.2616   -5.7340    0.7116 H   0  0  0  0  0
    1.9678   -7.2043   -0.7849 H   0  0  0  0  0
   -0.1650   -6.4200   -1.7764 H   0  0  0  0  0
   -1.0188   -4.1522   -1.2445 H   0  0  0  0  0
    0.2548   -2.6691    0.2545 H   0  0  0  0  0
    3.2123   -4.1728    3.2274 H   0  0  0  0  0
    2.5424   -3.3760    5.5253 H   0  0  0  0  0
   -0.5626   -3.0569    5.5886 H   0  0  0  0  0
    0.6271   -2.3047    6.6794 H   0  0  0  0  0
    1.3167   -4.5274    7.5833 H   0  0  0  0  0
   -0.3371   -5.0110    7.1250 H   0  0  0  0  0
    1.9639   -5.7944    5.5285 H   0  0  0  0  0
    0.3789   -5.4979    4.7694 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
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 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
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 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 32  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2203614

>  <PubChem CID>
15958353

>  <Formula>
C27H34N4O

>  <Molecular Weight>
430.596000

>  <IUPAC Name>
N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2N1C3CCN(CC3)CCC(C4=CC=CC=C4)NC(=O)C5CCC5

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2N1C3CCN(CC3)CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC5

>  <InChI Std. ID>
InChI=1S/C27H34N4O/c1-20-28-25-12-5-6-13-26(25)31(20)23-14-17-30(18-15-23)19-16-24(21-8-3-2-4-9-21)29-27(32)22-10-7-11-22/h2-6,8-9,12-13,22-24H,7,10-11,14-19H2,1H3,(H,29,32)/t24-/m0/s1

>  <InChI Key>
ALDSFVOFVJGKIF-DEOSSOPVSA-N

