
 CHEMBL3397986

 78 81  0  0  0  0  0  0  0  0999 V2000
    2.6736    3.3678   -3.6827 C   0  0  0  0  0
    3.9812    3.3124   -2.8762 C   0  0  0  0  0
    5.1013    4.1418   -3.5715 C   0  0  0  0  0
    4.9033    5.6066   -3.5035 N   0  0  0  0  0
    4.6359    6.0126   -2.1052 C   0  0  0  0  0
    3.5361    5.1781   -1.4108 C   0  0  0  0  0
    3.7406    3.7117   -1.4602 N   0  0  0  0  0
    4.8570    3.2578   -0.6047 C   0  0  0  0  0
    4.5932    3.4416    0.8924 C   0  0  0  0  0
    5.7544    2.8837    1.7299 C   0  0  0  0  0
    5.5411    3.1243    3.1698 N   0  0  0  0  0
    4.7388    2.1536    3.8345 C   0  0  0  0  0
    3.4813    2.4720    4.3489 C   0  0  0  0  0
    2.6570    1.4804    4.8916 C   0  0  0  0  0
    3.0643    0.1404    4.9093 C   0  0  0  0  0
    4.3304   -0.1766    4.3992 C   0  0  0  0  0
    5.1538    0.8183    3.8615 C   0  0  0  0  0
    2.1823   -0.9515    5.4448 C   0  0  0  0  0
    1.1144    1.9659    5.5015 Cl  0  0  0  0  0
    5.8519    4.4022    3.6452 C   0  0  0  0  0
    6.2872    5.2781    2.8884 O   0  0  0  0  0
    5.6662    4.7243    5.1326 C   0  0  0  0  0
    6.9348    5.3971    5.7032 C   0  0  0  0  0
    6.6116    6.4424    6.7684 C   0  0  0  0  0
    5.7297    7.4862    6.2526 N   0  0  0  0  0
    4.7685    7.1049    5.2281 C   0  0  0  0  0
    4.4276    5.6230    5.2845 C   0  0  0  0  0
    5.8504    8.7792    6.7433 C   0  0  0  0  0
    6.6211    9.0756    7.6540 O   0  0  0  0  0
    4.9713    9.8351    6.1168 C   0  0  0  0  0
    6.0862    6.3397   -3.9961 C   0  0  0  0  0
    6.4207    6.0922   -5.4466 C   0  0  0  0  0
    5.7322    6.7527   -6.4735 C   0  0  0  0  0
    6.0683    6.5231   -7.8110 C   0  0  0  0  0
    7.0826    5.6214   -8.1368 C   0  0  0  0  0
    7.7631    4.9486   -7.1247 C   0  0  0  0  0
    7.4319    5.1905   -5.7952 C   0  0  0  0  0
    8.0982    4.5292   -4.8371 F   0  0  0  0  0
    1.8814    2.8012   -3.1808 H   0  0  0  0  0
    2.8208    2.9192   -4.6715 H   0  0  0  0  0
    2.3143    4.3894   -3.8405 H   0  0  0  0  0
    4.2879    2.2577   -2.8915 H   0  0  0  0  0
    5.1412    3.8254   -4.6206 H   0  0  0  0  0
    6.0663    3.8722   -3.1227 H   0  0  0  0  0
    5.5533    5.9520   -1.5050 H   0  0  0  0  0
    4.3186    7.0626   -2.0956 H   0  0  0  0  0
    3.4163    5.5237   -0.3790 H   0  0  0  0  0
    2.5712    5.4117   -1.8783 H   0  0  0  0  0
    5.7997    3.7493   -0.8692 H   0  0  0  0  0
    5.0067    2.1831   -0.7729 H   0  0  0  0  0
    3.6592    2.9374    1.1692 H   0  0  0  0  0
    4.4630    4.5011    1.1334 H   0  0  0  0  0
    6.6930    3.3682    1.4323 H   0  0  0  0  0
    5.8847    1.8138    1.5338 H   0  0  0  0  0
    3.0866    3.4757    4.2642 H   0  0  0  0  0
    4.6826   -1.2065    4.4022 H   0  0  0  0  0
    6.1285    0.5359    3.4694 H   0  0  0  0  0
    2.6175   -1.9409    5.2664 H   0  0  0  0  0
    1.2075   -0.9370    4.9451 H   0  0  0  0  0
    2.0432   -0.8345    6.5239 H   0  0  0  0  0
    5.5072    3.7998    5.6966 H   0  0  0  0  0
    7.5200    5.8817    4.9114 H   0  0  0  0  0
    7.5909    4.6288    6.1300 H   0  0  0  0  0
    6.1022    5.9762    7.6202 H   0  0  0  0  0
    7.5392    6.8855    7.1477 H   0  0  0  0  0
    3.8478    7.6834    5.3496 H   0  0  0  0  0
    5.1998    7.3723    4.2571 H   0  0  0  0  0
    3.9497    5.4015    6.2474 H   0  0  0  0  0
    3.6865    5.4272    4.5048 H   0  0  0  0  0
    5.0375    9.7972    5.0265 H   0  0  0  0  0
    5.3093   10.8247    6.4374 H   0  0  0  0  0
    3.9371    9.6987    6.4429 H   0  0  0  0  0
    6.9667    6.1274   -3.3745 H   0  0  0  0  0
    5.9063    7.4187   -3.8884 H   0  0  0  0  0
    4.9333    7.4509   -6.2325 H   0  0  0  0  0
    5.5357    7.0478   -8.6005 H   0  0  0  0  0
    7.3393    5.4419   -9.1776 H   0  0  0  0  0
    8.5485    4.2379   -7.3601 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
  9 52  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 56  1  0  0  0
 17 57  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 18 60  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 66  1  0  0  0
 26 67  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 70  1  0  0  0
 30 71  1  0  0  0
 30 72  1  0  0  0
 31 32  1  0  0  0
 31 73  1  0  0  0
 31 74  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 75  1  0  0  0
 34 35  2  0  0  0
 34 76  1  0  0  0
 35 36  1  0  0  0
 35 77  1  0  0  0
 36 37  2  0  0  0
 36 78  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3397986

>  <PubChem CID>
118727175

>  <Formula>
C30H40ClFN4O2

>  <Molecular Weight>
543.124000

>  <IUPAC Name>
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]propyl]piperidine-4-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCN1CCCN(C2=CC(=C(C=C2)C)Cl)C(=O)C3CCN(CC3)C(=O)C)CC4=CC=CC=C4F

>  <Isomeric SMILES>
CC1CN(CCN1CCCN(C2=CC(=C(C=C2)C)Cl)C(=O)C3CCN(CC3)C(=O)C)CC4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C30H40ClFN4O2/c1-22-9-10-27(19-28(22)31)36(30(38)25-11-15-35(16-12-25)24(3)37)14-6-13-34-18-17-33(20-23(34)2)21-26-7-4-5-8-29(26)32/h4-5,7-10,19,23,25H,6,11-18,20-21H2,1-3H3

>  <InChI Key>
ABASRKIVZOVMJH-UHFFFAOYSA-N

