
 MDL-105212

 83 87  0  0  0  0  0  0  0  0999 V2000
    6.8783    1.9459   -2.6989 C   0  0  0  0  0
    6.5435    1.9586   -1.3121 O   0  0  0  0  0
    5.1947    2.0851   -1.0934 C   0  0  0  0  0
    4.8239    3.1880   -0.3205 C   0  0  0  0  0
    3.4744    3.4400   -0.0793 C   0  0  0  0  0
    2.5052    2.5247   -0.5015 C   0  0  0  0  0
    2.8896    1.3837   -1.2103 C   0  0  0  0  0
    4.2318    1.1748   -1.5644 C   0  0  0  0  0
    4.6881    0.0966   -2.2777 O   0  0  0  0  0
    3.8669   -0.3096   -3.3701 C   0  0  0  0  0
    1.8972    0.5077   -1.5640 O   0  0  0  0  0
    1.7645   -0.5263   -0.5841 C   0  0  0  0  0
    3.0264    4.6484    0.6438 C   0  0  0  0  0
    2.2877    4.4955    1.6194 O   0  0  0  0  0
    3.3829    5.8907    0.1514 N   0  0  0  0  0
    2.7538    7.0878    0.6796 C   0  0  0  0  0
    2.8467    8.0926   -0.4630 C   0  0  0  0  0
    4.1797    7.7412   -1.1738 C   0  0  0  0  0
    4.1205    6.1904   -1.0745 C   0  0  0  0  0
    5.4065    8.2816   -0.3620 C   0  0  0  0  0
    5.5681    9.8127   -0.4257 C   0  0  0  0  0
    6.6479   10.3487    0.4223 N   0  0  0  0  0
    7.9873    9.8183    0.1481 C   0  0  0  0  0
    8.5176   10.2222   -1.2290 C   0  0  0  0  0
    8.5456   11.7675   -1.4167 C   0  0  0  0  0
    7.1825   12.3717   -0.9821 C   0  0  0  0  0
    6.6840   11.8217    0.3621 C   0  0  0  0  0
    8.7798   12.1855   -2.8908 C   0  0  0  0  0
    9.4925   13.3567   -3.2123 C   0  0  0  0  0
    9.6564   13.7674   -4.5395 C   0  0  0  0  0
    9.0956   13.0296   -5.5764 C   0  0  0  0  0
    8.3617   11.8860   -5.2862 C   0  0  0  0  0
    8.1995   11.4741   -3.9598 C   0  0  0  0  0
    9.6591   12.3411   -0.4894 C   0  0  0  0  0
    9.4977   13.2689    0.2909 O   0  0  0  0  0
   10.9037   11.7823   -0.5996 N   0  0  0  0  0
    4.2985    8.1606   -2.6447 C   0  0  0  0  0
    3.3741    9.0190   -3.2633 C   0  0  0  0  0
    3.5216    9.4006   -4.6057 C   0  0  0  0  0
    4.6117    8.9417   -5.3480 C   0  0  0  0  0
    5.5443    8.0961   -4.7487 C   0  0  0  0  0
    5.3867    7.7074   -3.4155 C   0  0  0  0  0
    4.8716    9.3848   -6.9964 Cl  0  0  0  0  0
    2.3192   10.4433   -5.2796 Cl  0  0  0  0  0
    7.7799    2.5533   -2.8268 H   0  0  0  0  0
    6.0981    2.3742   -3.3399 H   0  0  0  0  0
    7.1093    0.9242   -3.0130 H   0  0  0  0  0
    5.5901    3.8482    0.0747 H   0  0  0  0  0
    1.4577    2.6955   -0.2674 H   0  0  0  0  0
    3.2042   -1.1220   -3.0591 H   0  0  0  0  0
    4.5245   -0.7051   -4.1504 H   0  0  0  0  0
    3.2970    0.5162   -3.8107 H   0  0  0  0  0
    0.8424   -0.3607   -0.0186 H   0  0  0  0  0
    2.6105   -0.5925    0.1105 H   0  0  0  0  0
    1.6782   -1.4817   -1.1110 H   0  0  0  0  0
    3.3176    7.4095    1.5608 H   0  0  0  0  0
    1.7176    6.8975    0.9760 H   0  0  0  0  0
    1.9945    7.9165   -1.1329 H   0  0  0  0  0
    2.7749    9.1244   -0.1107 H   0  0  0  0  0
    3.5624    5.7456   -1.9079 H   0  0  0  0  0
    5.1171    5.7435   -1.0449 H   0  0  0  0  0
    6.3162    7.8066   -0.7482 H   0  0  0  0  0
    5.3371    7.9761    0.6889 H   0  0  0  0  0
    4.6307   10.2701   -0.0912 H   0  0  0  0  0
    5.7069   10.1154   -1.4676 H   0  0  0  0  0
    8.0025    8.7276    0.2459 H   0  0  0  0  0
    8.6753   10.1689    0.9283 H   0  0  0  0  0
    9.5126    9.7843   -1.3730 H   0  0  0  0  0
    7.8878    9.7319   -1.9761 H   0  0  0  0  0
    7.2477   13.4659   -0.9127 H   0  0  0  0  0
    6.4207   12.1783   -1.7489 H   0  0  0  0  0
    7.3191   12.1887    1.1772 H   0  0  0  0  0
    5.6882   12.2302    0.5752 H   0  0  0  0  0
    9.9156   13.9908   -2.4347 H   0  0  0  0  0
   10.2083   14.6779   -4.7599 H   0  0  0  0  0
    9.2113   13.3574   -6.6061 H   0  0  0  0  0
    7.8952   11.3221   -6.0908 H   0  0  0  0  0
    7.5755   10.6021   -3.7895 H   0  0  0  0  0
   11.1738   11.2707   -1.4278 H   0  0  0  0  0
   11.6367   12.2257   -0.0617 H   0  0  0  0  0
    2.5236    9.4123   -2.7111 H   0  0  0  0  0
    6.4008    7.7348   -5.3136 H   0  0  0  0  0
    6.1393    7.0500   -2.9819 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
 31 76  1  0  0  0
 32 33  2  0  0  0
 32 77  1  0  0  0
 33 78  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 79  1  0  0  0
 36 80  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 81  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 82  1  0  0  0
 42 83  1  0  0  0
M  END

>  <Chemical Name>
MDL-105212

>  <PubChem CID>
153996

>  <Formula>
C34H39Cl2N3O5

>  <Molecular Weight>
640.602000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C34H39Cl2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-12-33(22-39,25-9-10-26(35)27(36)21-25)11-15-38-16-13-34(14-17-38,32(37)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H2,37,41)/t33-/m0/s1

>  <InChI Key>
WZMVQZJKOVPVGZ-XIFFEERXSA-N

