
 CHEMBL332109

 88 92  0  0  0  0  0  0  0  0999 V2000
    1.0274    0.1185   -3.5256 C   0  0  0  0  0
   -0.4236    0.1659   -3.1389 C   0  0  0  0  0
   -0.9466    1.4394   -2.8231 C   0  0  0  0  0
   -2.2799    1.6099   -2.4633 C   0  0  0  0  0
   -3.1232    0.5117   -2.4307 C   0  0  0  0  0
   -2.6315   -0.7509   -2.7678 C   0  0  0  0  0
   -1.2773   -0.9644   -3.1243 C   0  0  0  0  0
   -0.8580   -2.4148   -3.4292 C   0  0  0  0  0
   -0.3520   -2.6678   -4.8666 C   0  0  0  0  0
    1.0297   -2.6696   -5.1711 C   0  0  0  0  0
    1.5098   -2.9171   -6.4593 C   0  0  0  0  0
    0.6210   -3.1818   -7.4873 C   0  0  0  0  0
   -0.7463   -3.1915   -7.2255 C   0  0  0  0  0
   -1.2484   -2.9337   -5.9327 C   0  0  0  0  0
   -2.7412   -2.9896   -5.7413 C   0  0  0  0  0
    0.0568   -2.9384   -2.4169 N   0  0  0  0  0
   -0.1811   -3.4957   -1.2004 C   0  0  0  0  0
    0.7942   -3.9715   -0.6097 O   0  0  0  0  0
   -1.5722   -3.4969   -0.5594 C   0  0  0  0  0
   -2.1924   -4.8418   -0.4681 N   0  0  0  0  0
   -1.3179   -5.8682    0.1301 C   0  0  0  0  0
   -2.2743   -6.9854    0.6017 C   0  0  0  0  0
   -3.4295   -6.1413    1.1604 C   0  0  0  0  0
   -3.4078   -4.8020    0.3961 C   0  0  0  0  0
   -4.6487   -4.4101   -0.3816 C   0  0  0  0  0
   -5.1077   -5.1450   -1.4806 C   0  0  0  0  0
   -6.2705   -4.7683   -2.1575 C   0  0  0  0  0
   -6.9818   -3.6338   -1.7700 C   0  0  0  0  0
   -6.5401   -2.8944   -0.6752 C   0  0  0  0  0
   -5.3838   -3.2801    0.0119 C   0  0  0  0  0
   -8.0995   -3.3665   -2.5111 O   0  0  0  0  0
   -8.5621   -2.0216   -2.4721 C   0  0  0  0  0
   -4.7903   -6.7175    1.4441 C   0  0  0  0  0
   -5.4486   -6.4609    2.4437 O   0  0  0  0  0
   -5.3062   -7.5154    0.5025 O   0  0  0  0  0
   -2.5866   -8.0702   -0.4169 C   0  0  0  0  0
   -2.9540   -9.3485    0.0541 C   0  0  0  0  0
   -3.2502  -10.3361   -0.8633 C   0  0  0  0  0
   -3.1823  -10.1101   -2.2153 C   0  0  0  0  0
   -2.8120   -8.8862   -2.7227 C   0  0  0  0  0
   -2.5111   -7.8638   -1.8139 C   0  0  0  0  0
   -3.5152  -11.2081   -2.9448 O   0  0  0  0  0
   -3.8083  -12.1508   -1.8932 C   0  0  0  0  0
   -3.6359  -11.6068   -0.5680 O   0  0  0  0  0
   -0.6402    1.4730    1.5766 C   0  0  0  0  0
   -1.5806    0.8075    1.9964 O   0  0  0  0  0
   -0.7221    2.9064    1.0383 C   0  0  0  0  0
    0.3615    3.1859    0.2514 F   0  0  0  0  0
   -1.8256    3.1607    0.2898 F   0  0  0  0  0
   -0.6975    3.8329    2.0358 F   0  0  0  0  0
    0.6375    0.9827    1.6097 O   0  0  0  0  0
    1.5471    1.0392   -3.2352 H   0  0  0  0  0
    1.1247    0.0281   -4.6109 H   0  0  0  0  0
    1.5466   -0.6943   -3.0144 H   0  0  0  0  0
   -0.3062    2.3198   -2.8608 H   0  0  0  0  0
   -2.6574    2.5984   -2.2133 H   0  0  0  0  0
   -4.1655    0.6327   -2.1477 H   0  0  0  0  0
   -3.3319   -1.5858   -2.7412 H   0  0  0  0  0
   -1.7445   -3.0497   -3.3164 H   0  0  0  0  0
    1.7788   -2.4697   -4.4114 H   0  0  0  0  0
    2.5798   -2.9061   -6.6519 H   0  0  0  0  0
    0.9888   -3.3848   -8.4895 H   0  0  0  0  0
   -1.4277   -3.4107   -8.0454 H   0  0  0  0  0
   -3.1138   -2.0452   -5.3378 H   0  0  0  0  0
   -3.0082   -3.8159   -5.0752 H   0  0  0  0  0
   -3.2602   -3.1575   -6.6916 H   0  0  0  0  0
    1.0302   -3.0261   -2.6591 H   0  0  0  0  0
   -2.2441   -2.8427   -1.1108 H   0  0  0  0  0
   -1.4418   -3.0493    0.4345 H   0  0  0  0  0
   -0.7969   -5.4599    1.0073 H   0  0  0  0  0
   -0.5660   -6.2367   -0.5750 H   0  0  0  0  0
   -1.7748   -7.4976    1.4376 H   0  0  0  0  0
   -3.0721   -5.8901    2.1762 H   0  0  0  0  0
   -3.2571   -4.0373    1.1735 H   0  0  0  0  0
   -4.5780   -6.0338   -1.8093 H   0  0  0  0  0
   -6.6202   -5.3653   -2.9959 H   0  0  0  0  0
   -7.0827   -2.0266   -0.3158 H   0  0  0  0  0
   -5.0681   -2.6900    0.8708 H   0  0  0  0  0
   -9.3584   -1.9215   -3.2157 H   0  0  0  0  0
   -7.7633   -1.3218   -2.7413 H   0  0  0  0  0
   -8.9891   -1.7762   -1.4948 H   0  0  0  0  0
   -6.2049   -7.7341    0.8244 H   0  0  0  0  0
   -3.0246   -9.5628    1.1157 H   0  0  0  0  0
   -2.7581   -8.7178   -3.7921 H   0  0  0  0  0
   -2.2244   -6.8943   -2.2164 H   0  0  0  0  0
   -4.8464  -12.4860   -2.0025 H   0  0  0  0  0
   -3.1469  -13.0176   -2.0052 H   0  0  0  0  0
    1.2951    1.6096    1.2372 H   0  0  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 55  1  0  0  0
  4  5  2  0  0  0
  4 56  1  0  0  0
  5  6  1  0  0  0
  5 57  1  0  0  0
  6  7  2  0  0  0
  6 58  1  0  0  0
  7  8  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8 59  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 60  1  0  0  0
 11 12  2  0  0  0
 11 61  1  0  0  0
 12 13  1  0  0  0
 12 62  1  0  0  0
 13 14  2  0  0  0
 13 63  1  0  0  0
 14 15  1  0  0  0
 15 64  1  0  0  0
 15 65  1  0  0  0
 15 66  1  0  0  0
 16 17  1  0  0  0
 16 67  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 68  1  0  0  0
 19 69  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 70  1  0  0  0
 21 71  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 22 72  1  0  0  0
 23 24  1  0  0  0
 23 33  1  0  0  0
 23 73  1  0  0  0
 24 25  1  0  0  0
 24 74  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 75  1  0  0  0
 27 28  2  0  0  0
 27 76  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 77  1  0  0  0
 30 78  1  0  0  0
 31 32  1  0  0  0
 32 79  1  0  0  0
 32 80  1  0  0  0
 32 81  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 82  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 83  1  0  0  0
 38 44  1  0  0  0
 38 39  2  0  0  0
 39 42  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 84  1  0  0  0
 41 85  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 86  1  0  0  0
 43 87  1  0  0  0
 45 51  1  0  0  0
 45 47  1  0  0  0
 45 46  2  0  0  0
 47 50  1  0  0  0
 47 49  1  0  0  0
 47 48  1  0  0  0
 51 88  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL332109

>  <PubChem CID>
44347374

>  <Formula>
C38H37F3N2O8

>  <Molecular Weight>
706.715000

>  <IUPAC Name>
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methylphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3CC(C(C3C4=CC=C(C=C4)OC)C(=O)O)C5=CC6=C(C=C5)OCO6.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC1=CC=CC=C1C(C2=CC=CC=C2C)NC(=O)CN3C[C@@H]([C@H]([C@@H]3C4=CC=C(C=C4)OC)C(=O)O)C5=CC6=C(C=C5)OCO6.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C36H36N2O6.C2HF3O2/c1-22-8-4-6-10-27(22)34(28-11-7-5-9-23(28)2)37-32(39)20-38-19-29(25-14-17-30-31(18-25)44-21-43-30)33(36(40)41)35(38)24-12-15-26(42-3)16-13-24;3-2(4,5)1(6)7/h4-18,29,33-35H,19-21H2,1-3H3,(H,37,39)(H,40,41);(H,6,7)/t29-,33-,35+;/m1./s1

>  <InChI Key>
AVYPDSIWNYBNQV-ADGGOKABSA-N

