
 CHEMBL236861

 83 87  0  0  0  0  0  0  0  0999 V2000
    6.6811    4.1035   -8.4517 C   0  0  0  0  0
    7.6555    3.1694   -9.1759 C   0  0  0  0  0
    9.1030    3.3371   -8.6916 C   0  0  0  0  0
    9.2245    3.3174   -7.1627 C   0  0  0  0  0
    8.2485    4.3028   -6.5234 C   0  0  0  0  0
    6.7902    4.0067   -6.9186 C   0  0  0  0  0
    6.2583    2.6367   -6.4170 C   0  0  0  0  0
    6.3716    2.4237   -4.8990 C   0  0  0  0  0
    5.3014    3.1978   -4.1263 C   0  0  0  0  0
    5.5531    3.1109   -2.6269 C   0  0  0  0  0
    5.8259    1.6801   -2.1191 C   0  0  0  0  0
    6.6019    0.7332   -3.0530 C   0  0  0  0  0
    6.2653    0.9392   -4.5283 C   0  0  0  0  0
    6.3510    1.6941   -0.7349 N   0  0  0  0  0
    5.5231    1.0389    0.2954 C   0  0  0  0  0
    5.6798   -0.4596    0.2205 C   0  0  0  0  0
    4.8145   -1.4355   -0.1194 C   0  0  0  0  0
    3.4094   -1.4667   -0.5792 C   0  0  0  0  0
    2.7774   -2.7251   -0.6010 C   0  0  0  0  0
    1.4764   -2.8853   -1.0879 C   0  0  0  0  0
    0.7768   -1.7862   -1.5686 C   0  0  0  0  0
    1.3766   -0.5321   -1.5497 C   0  0  0  0  0
    2.6788   -0.3756   -1.0566 C   0  0  0  0  0
    7.2769   -1.0034    0.7321 Cl  0  0  0  0  0
    7.5326    2.3081   -0.3092 C   0  0  0  0  0
    7.7973    2.4450    0.8875 O   0  0  0  0  0
    8.5579    2.7666   -1.3386 C   0  0  0  0  0
    9.0362    4.1977   -1.0939 C   0  0  0  0  0
    9.9571    4.6490   -2.2319 C   0  0  0  0  0
   10.2830    6.1060   -2.1769 C   0  0  0  0  0
    9.5625    7.1241   -2.7719 C   0  0  0  0  0
   10.1905    8.3098   -2.5029 N   0  0  0  0  0
   11.3180    8.0909   -1.7474 C   0  0  0  0  0
   12.2599    8.9995   -1.2498 C   0  0  0  0  0
   13.3231    8.4856   -0.5020 C   0  0  0  0  0
   13.4366    7.1184   -0.2630 C   0  0  0  0  0
   12.4848    6.2243   -0.7671 C   0  0  0  0  0
   11.4022    6.7160   -1.5251 C   0  0  0  0  0
    9.9403    2.2916   -9.2804 N   0  0  0  0  0
    6.8910    5.1369   -8.7577 H   0  0  0  0  0
    5.6555    3.8875   -8.7729 H   0  0  0  0  0
    7.6035    3.3684  -10.2539 H   0  0  0  0  0
    7.3260    2.1315   -9.0445 H   0  0  0  0  0
    9.4735    4.3049   -9.0518 H   0  0  0  0  0
    9.0444    2.3086   -6.7710 H   0  0  0  0  0
   10.2474    3.5828   -6.8672 H   0  0  0  0  0
    8.3778    4.3099   -5.4377 H   0  0  0  0  0
    8.5069    5.3190   -6.8504 H   0  0  0  0  0
    6.1587    4.7947   -6.4900 H   0  0  0  0  0
    6.7985    1.8278   -6.9200 H   0  0  0  0  0
    5.2092    2.5290   -6.7229 H   0  0  0  0  0
    7.3594    2.7561   -4.5682 H   0  0  0  0  0
    4.3058    2.7957   -4.3540 H   0  0  0  0  0
    5.2891    4.2530   -4.4197 H   0  0  0  0  0
    6.3728    3.7919   -2.3854 H   0  0  0  0  0
    4.6865    3.5200   -2.0906 H   0  0  0  0  0
    4.8294    1.2327   -2.0710 H   0  0  0  0  0
    7.6838    0.8245   -2.9259 H   0  0  0  0  0
    6.3813   -0.3067   -2.7802 H   0  0  0  0  0
    6.9584    0.3421   -5.1330 H   0  0  0  0  0
    5.2558    0.5639   -4.7372 H   0  0  0  0  0
    4.4939    1.3792    0.1782 H   0  0  0  0  0
    5.8127    1.3712    1.2991 H   0  0  0  0  0
    5.2231   -2.4475   -0.0521 H   0  0  0  0  0
    3.2969   -3.6119   -0.2407 H   0  0  0  0  0
    1.0176   -3.8707   -1.0961 H   0  0  0  0  0
   -0.2309   -1.9059   -1.9573 H   0  0  0  0  0
    0.8343    0.3320   -1.9264 H   0  0  0  0  0
    3.0852    0.6243   -1.0784 H   0  0  0  0  0
    8.1851    2.7069   -2.3555 H   0  0  0  0  0
    9.4045    2.0719   -1.2779 H   0  0  0  0  0
    9.5626    4.2661   -0.1340 H   0  0  0  0  0
    8.1692    4.8662   -1.0200 H   0  0  0  0  0
    9.4813    4.4394   -3.1986 H   0  0  0  0  0
   10.8814    4.0586   -2.2145 H   0  0  0  0  0
    8.6576    7.1034   -3.3642 H   0  0  0  0  0
    9.8794    9.2190   -2.8147 H   0  0  0  0  0
   12.1737   10.0652   -1.4336 H   0  0  0  0  0
   14.0715    9.1646   -0.1002 H   0  0  0  0  0
   14.2705    6.7390    0.3221 H   0  0  0  0  0
   12.5822    5.1607   -0.5723 H   0  0  0  0  0
    9.6049    1.3748   -8.9848 H   0  0  0  0  0
   10.8907    2.3691   -8.9192 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 57  1  0  0  0
 12 13  1  0  0  0
 12 58  1  0  0  0
 12 59  1  0  0  0
 13 60  1  0  0  0
 13 61  1  0  0  0
 14 25  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 62  1  0  0  0
 15 63  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 64  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 20 21  2  0  0  0
 20 66  1  0  0  0
 21 22  1  0  0  0
 21 67  1  0  0  0
 22 23  2  0  0  0
 22 68  1  0  0  0
 23 69  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 27 71  1  0  0  0
 28 29  1  0  0  0
 28 72  1  0  0  0
 28 73  1  0  0  0
 29 30  1  0  0  0
 29 74  1  0  0  0
 29 75  1  0  0  0
 30 38  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 76  1  0  0  0
 32 33  1  0  0  0
 32 77  1  0  0  0
 33 38  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 78  1  0  0  0
 35 36  2  0  0  0
 35 79  1  0  0  0
 36 37  1  0  0  0
 36 80  1  0  0  0
 37 38  2  0  0  0
 37 81  1  0  0  0
 39 82  1  0  0  0
 39 83  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL236861

>  <PubChem CID>
44434690

>  <Formula>
C34H44ClN3O

>  <Molecular Weight>
546.196000

>  <IUPAC Name>
N-[4-[(4-aminocyclohexyl)methyl]cyclohexyl]-N-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-(1H-indol-3-yl)butanamide

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CC(CCC1CC2CCC(CC2)N(CC(=CC3=CC=CC=C3)Cl)C(=O)CCCC4=CNC5=CC=CC=C54)N

>  <Isomeric SMILES>
C1CC(CCC1CC2CCC(CC2)N(C/C(=C/C3=CC=CC=C3)/Cl)C(=O)CCCC4=CNC5=CC=CC=C54)N

>  <InChI Std. ID>
InChI=1S/C34H44ClN3O/c35-29(22-25-7-2-1-3-8-25)24-38(31-19-15-27(16-20-31)21-26-13-17-30(36)18-14-26)34(39)12-6-9-28-23-37-33-11-5-4-10-32(28)33/h1-5,7-8,10-11,22-23,26-27,30-31,37H,6,9,12-21,24,36H2/b29-22-

>  <InChI Key>
CRXBLMIVMQUQBT-IADYIPOJSA-N

