
 CHEMBL554092

 82 86  0  0  0  0  0  0  0  0999 V2000
    6.7400    1.8211   -2.8458 C   0  0  0  0  0
    6.4196    1.8768   -1.4572 O   0  0  0  0  0
    5.0765    2.0327   -1.2211 C   0  0  0  0  0
    4.7462    3.1379   -0.4308 C   0  0  0  0  0
    3.4090    3.4162   -0.1567 C   0  0  0  0  0
    2.4119    2.5272   -0.5654 C   0  0  0  0  0
    2.7541    1.3842   -1.2913 C   0  0  0  0  0
    4.0822    1.1501   -1.6804 C   0  0  0  0  0
    4.4906    0.0670   -2.4139 O   0  0  0  0  0
    3.6482   -0.2881   -3.5087 C   0  0  0  0  0
    1.7310    0.5334   -1.6190 O   0  0  0  0  0
    1.6460   -0.5422   -0.6795 C   0  0  0  0  0
    2.9945    4.6229    0.5918 C   0  0  0  0  0
    2.2652    4.4696    1.5685 O   0  0  0  0  0
    3.3623    5.8688    0.1103 N   0  0  0  0  0
    2.7219    7.0594    0.6371 C   0  0  0  0  0
    2.8052    8.0606   -0.5099 C   0  0  0  0  0
    4.1490    7.7284   -1.2084 C   0  0  0  0  0
    4.1137    6.1762   -1.1028 C   0  0  0  0  0
    5.3597    8.2978   -0.3924 C   0  0  0  0  0
    5.4857    9.8325   -0.4635 C   0  0  0  0  0
    6.5251   10.4054    0.4094 N   0  0  0  0  0
    7.8840    9.9057    0.1832 C   0  0  0  0  0
    8.4527   10.3195   -1.1754 C   0  0  0  0  0
    8.4468   11.8645   -1.3676 C   0  0  0  0  0
    7.0473   12.4281   -0.9965 C   0  0  0  0  0
    6.5214   11.8782    0.3376 C   0  0  0  0  0
    8.7325   12.2673   -2.8288 C   0  0  0  0  0
    9.4982   13.3900   -3.1544 C   0  0  0  0  0
    9.7573   13.8083   -4.4169 N   0  0  0  0  0
    9.2000   13.1062   -5.4227 C   0  0  0  0  0
    8.3963   12.0012   -5.2242 C   0  0  0  0  0
    8.1590   11.5850   -3.9158 C   0  0  0  0  0
    9.4943   12.4868   -0.3994 C   0  0  0  0  0
    9.2758   13.4677    0.3107 O   0  0  0  0  0
   10.7453   11.9410   -0.3915 N   0  0  0  0  0
    4.2715    8.1518   -2.6779 C   0  0  0  0  0
    3.3650    9.0372   -3.2853 C   0  0  0  0  0
    3.5224    9.4351   -4.6216 C   0  0  0  0  0
    4.6031    8.9631   -5.3695 C   0  0  0  0  0
    5.5167    8.0888   -4.7816 C   0  0  0  0  0
    5.3511    7.6867   -3.4533 C   0  0  0  0  0
    4.8778    9.4286   -7.0093 Cl  0  0  0  0  0
    2.3481   10.5191   -5.2792 Cl  0  0  0  0  0
    7.7015    2.3263   -2.9825 H   0  0  0  0  0
    6.0044    2.3341   -3.4767 H   0  0  0  0  0
    6.8595    0.7812   -3.1622 H   0  0  0  0  0
    5.5360    3.7760   -0.0457 H   0  0  0  0  0
    1.3730    2.7160   -0.3044 H   0  0  0  0  0
    3.0417   -1.1573   -3.2389 H   0  0  0  0  0
    4.2931   -0.5812   -4.3430 H   0  0  0  0  0
    3.0142    0.5329   -3.8615 H   0  0  0  0  0
    0.6537   -0.5188   -0.2192 H   0  0  0  0  0
    2.4036   -0.5075    0.1127 H   0  0  0  0  0
    1.7477   -1.4861   -1.2232 H   0  0  0  0  0
    3.2835    7.3900    1.5166 H   0  0  0  0  0
    1.6875    6.8627    0.9350 H   0  0  0  0  0
    1.9626    7.8677   -1.1875 H   0  0  0  0  0
    2.7120    9.0922   -0.1617 H   0  0  0  0  0
    3.5790    5.7188   -1.9447 H   0  0  0  0  0
    5.1168    5.7457   -1.0509 H   0  0  0  0  0
    6.2828    7.8436   -0.7731 H   0  0  0  0  0
    5.2912    7.9947    0.6591 H   0  0  0  0  0
    4.5283   10.2705   -0.1623 H   0  0  0  0  0
    5.6493   10.1284   -1.5039 H   0  0  0  0  0
    7.9213    8.8157    0.2843 H   0  0  0  0  0
    8.5357   10.2744    0.9859 H   0  0  0  0  0
    9.4627    9.9066   -1.2824 H   0  0  0  0  0
    7.8641    9.8131   -1.9465 H   0  0  0  0  0
    7.0720   13.5248   -0.9421 H   0  0  0  0  0
    6.3209   12.1983   -1.7868 H   0  0  0  0  0
    7.1202   12.2703    1.1686 H   0  0  0  0  0
    5.5083   12.2605    0.5146 H   0  0  0  0  0
    9.9393   14.0315   -2.3949 H   0  0  0  0  0
    9.4116   13.4752   -6.4221 H   0  0  0  0  0
    7.9500   11.4837   -6.0666 H   0  0  0  0  0
    7.4924   10.7400   -3.7700 H   0  0  0  0  0
   11.0826   11.3389   -1.1301 H   0  0  0  0  0
   11.4370   12.4112    0.1809 H   0  0  0  0  0
    2.5239    9.4416   -2.7265 H   0  0  0  0  0
    6.3649    7.7159   -5.3517 H   0  0  0  0  0
    6.0907    7.0101   -3.0267 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
 31 32  1  0  0  0
 31 75  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>
CHEMBL554092

>  <PubChem CID>
44319323

>  <Formula>
C33H38Cl2N4O5

>  <Molecular Weight>
641.590000

>  <IUPAC Name>
1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-pyridin-3-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=CN=CC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[C@](C2)(CCN3CCC(CC3)(C4=CN=CC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C33H38Cl2N4O5/c1-42-27-17-22(18-28(43-2)29(27)44-3)30(40)39-16-9-32(21-39,23-6-7-25(34)26(35)19-23)8-13-38-14-10-33(11-15-38,31(36)41)24-5-4-12-37-20-24/h4-7,12,17-20H,8-11,13-16,21H2,1-3H3,(H2,36,41)/t32-/m0/s1

>  <InChI Key>
HYKVHMXJPZXOSZ-YTTGMZPUSA-N

