
 CHEMBL85499

 91 95  0  0  0  0  0  0  0  0999 V2000
    0.4592   -2.0946    1.2175 C   0  0  0  0  0
   -0.0139   -1.0390    0.3928 O   0  0  0  0  0
    0.6101    0.1788    0.4991 C   0  0  0  0  0
    0.0437    1.2361   -0.2336 C   0  0  0  0  0
    0.6258    2.5123   -0.1741 C   0  0  0  0  0
    1.7620    2.7768    0.6201 C   0  0  0  0  0
    2.3073    1.7014    1.3360 C   0  0  0  0  0
    1.7446    0.4204    1.2730 C   0  0  0  0  0
    2.3425    4.2052    0.6887 C   0  0  0  0  0
    1.3078    5.1552    1.3526 C   0  0  0  0  0
    1.5138    4.9443    2.8475 C   0  0  0  0  0
    2.9173    4.5920    2.9912 N   0  0  0  0  0
    3.5251    4.3986    1.6748 C   0  0  0  0  0
    3.7168    4.5621    4.1247 C   0  0  0  0  0
    4.9119    4.2667    4.0425 O   0  0  0  0  0
    3.1990    4.9474    5.4758 C   0  0  0  0  0
    1.8820    4.7517    5.8993 C   0  0  0  0  0
    1.4623    5.2033    7.1557 C   0  0  0  0  0
    2.3919    5.8005    8.0290 C   0  0  0  0  0
    3.7442    5.9097    7.6601 C   0  0  0  0  0
    4.1275    5.5015    6.3774 C   0  0  0  0  0
    4.6107    6.3924    8.6069 O   0  0  0  0  0
    5.9696    6.5758    8.2319 C   0  0  0  0  0
    1.9149    6.1613    9.2686 O   0  0  0  0  0
    2.2676    7.4757    9.6885 C   0  0  0  0  0
    0.1699    5.1306    7.6144 O   0  0  0  0  0
   -0.7827    4.4386    6.8216 C   0  0  0  0  0
    2.7052    4.7472   -0.7220 C   0  0  0  0  0
    3.7842    3.9327   -1.4535 C   0  0  0  0  0
    4.2343    4.5773   -2.7003 N   0  0  0  0  0
    5.4308    3.9171   -3.2498 C   0  0  0  0  0
    5.1499    2.5351   -3.8578 C   0  0  0  0  0
    4.0200    2.5736   -4.9251 C   0  0  0  0  0
    2.8027    3.3610   -4.3573 C   0  0  0  0  0
    3.2123    4.7007   -3.7448 C   0  0  0  0  0
    3.5977    1.1204   -5.2651 C   0  0  0  0  0
    2.9763    0.3157   -4.2869 C   0  0  0  0  0
    2.5523   -0.9851   -4.5702 C   0  0  0  0  0
    2.7452   -1.5189   -5.8385 C   0  0  0  0  0
    3.3833   -0.7598   -6.8135 C   0  0  0  0  0
    3.8175    0.5392   -6.5267 C   0  0  0  0  0
    4.5663    3.3282   -6.1747 C   0  0  0  0  0
    5.7532    3.5836   -6.3711 O   0  0  0  0  0
    3.6542    3.6859   -7.1305 N   0  0  0  0  0
   -1.0794    0.9268   -0.9608 O   0  0  0  0  0
   -1.7183    1.9707   -1.6801 C   0  0  0  0  0
   -0.1905   -2.9607    1.0580 H   0  0  0  0  0
    0.4012   -1.8286    2.2784 H   0  0  0  0  0
    1.4765   -2.3859    0.9368 H   0  0  0  0  0
    0.1907    3.3285   -0.7410 H   0  0  0  0  0
    3.1771    1.8213    1.9777 H   0  0  0  0  0
    2.2196   -0.3662    1.8505 H   0  0  0  0  0
    0.2680    4.9800    1.0598 H   0  0  0  0  0
    1.5411    6.2005    1.1113 H   0  0  0  0  0
    1.2658    5.8371    3.4263 H   0  0  0  0  0
    0.9125    4.0952    3.1875 H   0  0  0  0  0
    4.0703    5.3270    1.4563 H   0  0  0  0  0
    4.2650    3.5929    1.6823 H   0  0  0  0  0
    1.1881    4.2298    5.2593 H   0  0  0  0  0
    5.1612    5.5875    6.0529 H   0  0  0  0  0
    6.0569    7.2881    7.4054 H   0  0  0  0  0
    6.4460    5.6208    7.9889 H   0  0  0  0  0
    6.4965    7.0006    9.0921 H   0  0  0  0  0
    1.3525    7.9810   10.0127 H   0  0  0  0  0
    2.7238    8.0930    8.9070 H   0  0  0  0  0
    2.9377    7.4050   10.5508 H   0  0  0  0  0
   -1.7486    4.4959    7.3330 H   0  0  0  0  0
   -0.5151    3.3819    6.7256 H   0  0  0  0  0
   -0.9040    4.9085    5.8394 H   0  0  0  0  0
    3.0575    5.7841   -0.6286 H   0  0  0  0  0
    1.7967    4.7974   -1.3326 H   0  0  0  0  0
    3.4264    2.9141   -1.6346 H   0  0  0  0  0
    4.6481    3.8474   -0.7833 H   0  0  0  0  0
    6.1990    3.8254   -2.4721 H   0  0  0  0  0
    5.8752    4.5794   -4.0032 H   0  0  0  0  0
    6.0781    2.1415   -4.2923 H   0  0  0  0  0
    4.8957    1.8459   -3.0439 H   0  0  0  0  0
    2.0482    3.5376   -5.1335 H   0  0  0  0  0
    2.2771    2.7849   -3.5877 H   0  0  0  0  0
    3.5939    5.3632   -4.5330 H   0  0  0  0  0
    2.3230    5.2162   -3.3676 H   0  0  0  0  0
    2.8153    0.6869   -3.2762 H   0  0  0  0  0
    2.0721   -1.5782   -3.7954 H   0  0  0  0  0
    2.4111   -2.5283   -6.0622 H   0  0  0  0  0
    3.5515   -1.1803   -7.8020 H   0  0  0  0  0
    4.3364    1.0732   -7.3193 H   0  0  0  0  0
    2.7620    3.2122   -7.1986 H   0  0  0  0  0
    4.0401    4.0788   -7.9811 H   0  0  0  0  0
   -1.0937    2.3021   -2.5153 H   0  0  0  0  0
   -1.9854    2.8076   -1.0263 H   0  0  0  0  0
   -2.6492    1.5700   -2.0928 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5  6  2  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 51  1  0  0  0
  8 52  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 18 19  2  0  0  0
 18 26  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 25 64  1  0  0  0
 25 65  1  0  0  0
 25 66  1  0  0  0
 26 27  1  0  0  0
 27 67  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
 28 29  1  0  0  0
 28 70  1  0  0  0
 28 71  1  0  0  0
 29 30  1  0  0  0
 29 72  1  0  0  0
 29 73  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 74  1  0  0  0
 31 75  1  0  0  0
 32 33  1  0  0  0
 32 76  1  0  0  0
 32 77  1  0  0  0
 33 34  1  0  0  0
 33 42  1  0  0  0
 33 36  1  0  0  0
 34 35  1  0  0  0
 34 78  1  0  0  0
 34 79  1  0  0  0
 35 80  1  0  0  0
 35 81  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 82  1  0  0  0
 38 39  2  0  0  0
 38 83  1  0  0  0
 39 40  1  0  0  0
 39 84  1  0  0  0
 40 41  2  0  0  0
 40 85  1  0  0  0
 41 86  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 87  1  0  0  0
 44 88  1  0  0  0
 45 46  1  0  0  0
 46 89  1  0  0  0
 46 90  1  0  0  0
 46 91  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL85499

>  <PubChem CID>
44319249

>  <Formula>
C36H45N3O7

>  <Molecular Weight>
631.770000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C2(CCN(C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)CCN4CCC(CC4)(C5=CC=CC=C5)C(=O)N)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C2(CCN(C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)CCN4CCC(CC4)(C5=CC=CC=C5)C(=O)N)OC

>  <InChI Std. ID>
InChI=1S/C36H45N3O7/c1-42-28-12-11-27(23-29(28)43-2)35(13-17-38-18-15-36(16-19-38,34(37)41)26-9-7-6-8-10-26)14-20-39(24-35)33(40)25-21-30(44-3)32(46-5)31(22-25)45-4/h6-12,21-23H,13-20,24H2,1-5H3,(H2,37,41)

>  <InChI Key>
FMTLSROFQVSZGR-UHFFFAOYSA-N

