
 CHEMBL3347311

 59 61  0  0  0  0  0  0  0  0999 V2000
    6.7042   -0.0584    0.0481 C   0  0  0  0  0
    6.1241    0.4820   -1.2602 C   0  0  0  0  0
    6.6403    1.8313   -1.5986 N   0  0  0  0  0
    6.3170    2.2103   -2.9969 C   0  0  0  0  0
    4.8314    2.5811   -3.1666 C   0  0  0  0  0
    4.5181    3.6313   -2.2053 N   0  0  0  0  0
    4.7638    3.2821   -0.8104 C   0  0  0  0  0
    6.2449    2.9117   -0.6573 C   0  0  0  0  0
    4.0024    4.8442   -2.6247 C   0  0  0  0  0
    3.6627    4.9746   -3.7921 O   0  0  0  0  0
    3.8234    6.0314   -1.7302 C   0  0  0  0  0
    4.6148    6.4109   -0.6516 C   0  0  0  0  0
    4.1414    7.5497   -0.0955 N   0  0  0  0  0
    3.0652    7.9301   -0.8334 C   0  0  0  0  0
    2.8606    7.0217   -1.8528 C   0  0  0  0  0
    1.8255    7.1708   -2.7780 C   0  0  0  0  0
    0.9834    8.2849   -2.6613 C   0  0  0  0  0
    1.1828    9.2227   -1.6297 C   0  0  0  0  0
    2.2270    9.0594   -0.6979 C   0  0  0  0  0
    2.4203   10.2796    0.5516 Cl  0  0  0  0  0
    4.7620    8.1793    1.0757 C   0  0  0  0  0
    4.0007    7.8272    2.3825 C   0  0  0  0  0
    3.9301    6.2990    2.6431 C   0  0  0  0  0
    5.3152    5.7054    2.9642 C   0  0  0  0  0
    5.9205    6.4103    4.1865 C   0  0  0  0  0
    6.0223    7.9254    3.9533 C   0  0  0  0  0
    4.6365    8.5107    3.6167 C   0  0  0  0  0
    0.7006   -0.4502   -2.8876 Cl  0  0  0  0  0
    6.3518   -1.1003    0.2014 H   0  0  0  0  0
    6.3685    0.5313    0.9237 H   0  0  0  0  0
    7.8136   -0.0605    0.0035 H   0  0  0  0  0
    5.0168    0.4590   -1.2086 H   0  0  0  0  0
    6.4371   -0.2322   -2.0537 H   0  0  0  0  0
    6.5912    1.3949   -3.7014 H   0  0  0  0  0
    6.9322    3.0943   -3.2760 H   0  0  0  0  0
    4.6557    2.8842   -4.2207 H   0  0  0  0  0
    4.1908    1.6959   -2.9692 H   0  0  0  0  0
    4.4612    4.0439   -0.0809 H   0  0  0  0  0
    4.1354    2.4073   -0.5452 H   0  0  0  0  0
    6.8557    3.8151   -0.8741 H   0  0  0  0  0
    6.4666    2.6396    0.3929 H   0  0  0  0  0
    5.4957    5.8988   -0.2917 H   0  0  0  0  0
    1.6658    6.4529   -3.5702 H   0  0  0  0  0
    0.1767    8.4254   -3.3689 H   0  0  0  0  0
    0.5236   10.0788   -1.5580 H   0  0  0  0  0
    4.8578    9.2720    0.9137 H   0  0  0  0  0
    5.8066    7.8227    1.1513 H   0  0  0  0  0
    2.9628    8.2036    2.2746 H   0  0  0  0  0
    3.4774    5.7715    1.7781 H   0  0  0  0  0
    3.2664    6.1164    3.5167 H   0  0  0  0  0
    5.2153    4.6197    3.1747 H   0  0  0  0  0
    5.9973    5.8104    2.0962 H   0  0  0  0  0
    5.2731    6.2205    5.0711 H   0  0  0  0  0
    6.9281    5.9932    4.4011 H   0  0  0  0  0
    6.4199    8.4129    4.8689 H   0  0  0  0  0
    6.7405    8.1304    3.1330 H   0  0  0  0  0
    3.9724    8.3468    4.4945 H   0  0  0  0  0
    4.7114    9.6075    3.4540 H   0  0  0  0  0
    1.6079   -0.1182   -1.9085 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3347311

>  <PubChem CID>
118717859

>  <Formula>
C22H31Cl2N3O

>  <Molecular Weight>
424.410000

>  <IUPAC Name>
[7-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-ethylpiperazin-1-yl)methanone;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCN1CCN(CC1)C(=O)C2=CN(C3=C2C=CC=C3Cl)CC4CCCCC4.Cl

>  <Isomeric SMILES>
CCN1CCN(CC1)C(=O)C2=CN(C3=C2C=CC=C3Cl)CC4CCCCC4.Cl

>  <InChI Std. ID>
InChI=1S/C22H30ClN3O.ClH/c1-2-24-11-13-25(14-12-24)22(27)19-16-26(15-17-7-4-3-5-8-17)21-18(19)9-6-10-20(21)23;/h6,9-10,16-17H,2-5,7-8,11-15H2,1H3;1H

>  <InChI Key>
AHGWAIIBUTYNFT-UHFFFAOYSA-N

