
 CHEMBL315923

 82 86  0  0  0  0  0  0  0  0999 V2000
    6.6311    1.7794   -2.8361 C   0  0  0  0  0
    6.2887    1.8028   -1.4513 O   0  0  0  0  0
    4.9488    2.0115   -1.2413 C   0  0  0  0  0
    4.6396    3.1401   -0.4777 C   0  0  0  0  0
    3.3088    3.4655   -0.2313 C   0  0  0  0  0
    2.2901    2.6009   -0.6431 C   0  0  0  0  0
    2.6090    1.4362   -1.3455 C   0  0  0  0  0
    3.9362    1.1524   -1.7048 C   0  0  0  0  0
    4.3293    0.0471   -2.4118 O   0  0  0  0  0
    3.4883   -0.3103   -3.5073 C   0  0  0  0  0
    1.5685    0.6103   -1.6821 O   0  0  0  0  0
    1.4047   -0.4190   -0.7038 C   0  0  0  0  0
    2.9299    4.6886    0.5054 C   0  0  0  0  0
    2.1957    4.5685    1.4812 O   0  0  0  0  0
    3.3517    5.9199    0.0234 N   0  0  0  0  0
    2.7920    7.1379    0.5782 C   0  0  0  0  0
    2.9223    8.1539   -0.5504 C   0  0  0  0  0
    4.2247    7.7469   -1.2889 C   0  0  0  0  0
    4.0903    6.1976   -1.2051 C   0  0  0  0  0
    5.4907    8.2194   -0.4955 C   0  0  0  0  0
    5.7389    9.7403   -0.5521 C   0  0  0  0  0
    6.7847   10.1978    0.3825 N   0  0  0  0  0
    8.1278    9.6835    0.1058 C   0  0  0  0  0
    8.7363   10.2152   -1.1918 C   0  0  0  0  0
    8.6941   11.7642   -1.3312 C   0  0  0  0  0
    7.3856   12.3679   -0.7483 C   0  0  0  0  0
    6.8072   11.6605    0.4792 C   0  0  0  0  0
    8.7190   12.2399   -2.8205 C   0  0  0  0  0
    9.2019   13.5172   -3.1589 C   0  0  0  0  0
    9.1735   13.9401   -4.4821 C   0  0  0  0  0
    8.6714   13.2081   -5.4945 N   0  0  0  0  0
    8.1738   12.0022   -5.1643 C   0  0  0  0  0
    8.1668   11.4898   -3.8718 C   0  0  0  0  0
    9.9709   12.2805   -0.5819 C   0  0  0  0  0
   11.0440   12.5156   -1.1372 O   0  0  0  0  0
    9.9441   12.4100    0.7737 N   0  0  0  0  0
    4.3351    8.1862   -2.7537 C   0  0  0  0  0
    3.4509    9.1125   -3.3327 C   0  0  0  0  0
    3.5863    9.5079   -4.6722 C   0  0  0  0  0
    4.6244    8.9942   -5.4515 C   0  0  0  0  0
    5.5184    8.0823   -4.8907 C   0  0  0  0  0
    5.3731    7.6810   -3.5597 C   0  0  0  0  0
    4.8663    9.4478   -7.0992 Cl  0  0  0  0  0
    2.4349   10.6367   -5.2941 Cl  0  0  0  0  0
    7.5921    2.2914   -2.9467 H   0  0  0  0  0
    5.9036    2.2997   -3.4704 H   0  0  0  0  0
    6.7579    0.7460   -3.1704 H   0  0  0  0  0
    5.4430    3.7605   -0.0867 H   0  0  0  0  0
    1.2531    2.8257   -0.4018 H   0  0  0  0  0
    2.7919   -1.0968   -3.2033 H   0  0  0  0  0
    4.1260   -0.7251   -4.2944 H   0  0  0  0  0
    2.9523    0.5430   -3.9370 H   0  0  0  0  0
    0.4332   -0.2848   -0.2166 H   0  0  0  0  0
    2.1884   -0.4407    0.0632 H   0  0  0  0  0
    1.3965   -1.3852   -1.2188 H   0  0  0  0  0
    3.3837    7.4168    1.4559 H   0  0  0  0  0
    1.7516    6.9986    0.8870 H   0  0  0  0  0
    2.0521    8.0326   -1.2093 H   0  0  0  0  0
    2.9089    9.1819   -0.1800 H   0  0  0  0  0
    3.5036    5.7896   -2.0377 H   0  0  0  0  0
    5.0636    5.7010   -1.1895 H   0  0  0  0  0
    6.3719    7.6996   -0.8910 H   0  0  0  0  0
    5.4132    7.9124    0.5546 H   0  0  0  0  0
    4.8049   10.2462   -0.2851 H   0  0  0  0  0
    5.9730   10.0439   -1.5781 H   0  0  0  0  0
    8.1246    8.5880    0.0807 H   0  0  0  0  0
    8.7818    9.9215    0.9518 H   0  0  0  0  0
    9.7742    9.8607   -1.2647 H   0  0  0  0  0
    8.2123    9.7068   -2.0032 H   0  0  0  0  0
    7.5367   13.4278   -0.5018 H   0  0  0  0  0
    6.5993   12.3575   -1.5168 H   0  0  0  0  0
    7.3547   11.9456    1.3823 H   0  0  0  0  0
    5.7937   12.0407    0.6644 H   0  0  0  0  0
    9.6132   14.1913   -2.4138 H   0  0  0  0  0
    9.5639   14.9142   -4.7634 H   0  0  0  0  0
    7.7544   11.4345   -5.9913 H   0  0  0  0  0
    7.7019   10.5235   -3.7278 H   0  0  0  0  0
    9.3006   11.9131    1.3684 H   0  0  0  0  0
   10.8328   12.6567    1.1947 H   0  0  0  0  0
    2.6410    9.5476   -2.7521 H   0  0  0  0  0
    6.3338    7.6767   -5.4861 H   0  0  0  0  0
    6.0930    6.9696   -3.1579 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
 17 59  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 20  1  0  0  0
 19 60  1  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 20 63  1  0  0  0
 21 22  1  0  0  0
 21 64  1  0  0  0
 21 65  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 66  1  0  0  0
 23 67  1  0  0  0
 24 25  1  0  0  0
 24 68  1  0  0  0
 24 69  1  0  0  0
 25 26  1  0  0  0
 25 34  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 70  1  0  0  0
 26 71  1  0  0  0
 27 72  1  0  0  0
 27 73  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 74  1  0  0  0
 30 31  2  0  0  0
 30 75  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 76  1  0  0  0
 33 77  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 78  1  0  0  0
 36 79  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 80  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 43  1  0  0  0
 41 42  2  0  0  0
 41 81  1  0  0  0
 42 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL315923

>  <PubChem CID>
44319306

>  <Formula>
C33H38Cl2N4O5

>  <Molecular Weight>
641.590000

>  <IUPAC Name>
1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-pyridin-4-ylpiperidine-4-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC(C2)(CCN3CCC(CC3)(C4=CC=NC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC(C2)(CCN3CCC(CC3)(C4=CC=NC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C33H38Cl2N4O5/c1-42-27-18-22(19-28(43-2)29(27)44-3)30(40)39-17-9-32(21-39,24-4-5-25(34)26(35)20-24)8-14-38-15-10-33(11-16-38,31(36)41)23-6-12-37-13-7-23/h4-7,12-13,18-20H,8-11,14-17,21H2,1-3H3,(H2,36,41)

>  <InChI Key>
PINXYVGXMYFCOO-UHFFFAOYSA-N

