
 Cenicriviroc mesylate

111114  0  0  0  0  0  0  0  0999 V2000
    5.1376    3.4574    9.0006 C   0  0  0  0  0
    5.4284    3.9921    7.6087 C   0  0  0  0  0
    6.7967    3.5381    7.1072 C   0  0  0  0  0
    7.0842    4.0942    5.7200 C   0  0  0  0  0
    8.4187    3.7449    5.3459 O   0  0  0  0  0
    8.7281    4.2529    4.0487 C   0  0  0  0  0
   10.2114    4.0702    3.7367 C   0  0  0  0  0
   10.5006    4.3353    2.3582 O   0  0  0  0  0
   10.9272    5.6070    2.0992 C   0  0  0  0  0
   10.0777    6.7010    2.1781 C   0  0  0  0  0
   10.4881    7.9496    1.6998 C   0  0  0  0  0
   11.7438    8.1392    1.0928 C   0  0  0  0  0
   12.6015    7.0233    1.0726 C   0  0  0  0  0
   12.1979    5.7717    1.5629 C   0  0  0  0  0
   12.1069    9.4416    0.4667 C   0  0  0  0  0
   11.1132   10.3326    0.0143 C   0  0  0  0  0
   11.4257   11.5867   -0.5312 C   0  0  0  0  0
   12.7626   11.9788   -0.6857 C   0  0  0  0  0
   13.7632   11.0859   -0.2959 C   0  0  0  0  0
   13.4401    9.8479    0.2828 C   0  0  0  0  0
   13.0489   13.2686   -1.1439 N   0  0  0  0  0
   13.3551   14.2163   -0.0731 C   0  0  0  0  0
   12.1183   15.0306    0.3367 C   0  0  0  0  0
   10.9199   14.2057    0.8459 C   0  0  0  0  0
   10.0600   13.6439   -0.2720 C   0  0  0  0  0
   10.3304   12.4892   -0.9116 C   0  0  0  0  0
    8.9740   14.5564   -0.7550 C   0  0  0  0  0
    9.1341   15.7791   -0.6639 O   0  0  0  0  0
    7.8287   14.1169   -1.3508 N   0  0  0  0  0
    7.1942   12.8694   -1.4403 C   0  0  0  0  0
    7.3597   11.8338   -0.5190 C   0  0  0  0  0
    6.7649   10.5845   -0.7414 C   0  0  0  0  0
    5.9776   10.3730   -1.8767 C   0  0  0  0  0
    5.7368   11.4358   -2.7502 C   0  0  0  0  0
    6.3329   12.6784   -2.5262 C   0  0  0  0  0
    5.2951    8.7309   -2.2143 S   0  0  0  0  0
    4.0907    8.9808   -3.0766 O   0  0  0  0  0
    6.6540    8.1697   -3.3091 C   0  0  0  0  0
    6.3915    6.8134   -3.8634 C   0  0  0  0  0
    5.6595    6.4467   -4.9768 C   0  0  0  0  0
    5.7030    5.0946   -5.1809 N   0  0  0  0  0
    6.4324    4.6232   -4.1979 C   0  0  0  0  0
    6.8584    5.6202   -3.3627 N   0  0  0  0  0
    7.6321    5.3863   -2.1593 C   0  0  0  0  0
    6.7294    5.0653   -0.9713 C   0  0  0  0  0
    7.5401    4.8646    0.2931 C   0  0  0  0  0
   13.6979   13.3838   -2.4503 C   0  0  0  0  0
   12.9097   14.3755   -3.3385 C   0  0  0  0  0
   13.4916   15.7882   -3.2665 C   0  0  0  0  0
   12.8885   13.9073   -4.7958 C   0  0  0  0  0
    1.3358   -1.3760    1.2820 C   0  0  0  0  0
    2.9793   -1.1737    1.9340 S   0  0  0  0  0
    2.9849   -1.4859    3.3415 O   0  0  0  0  0
    3.9391   -1.7256    1.0052 O   0  0  0  0  0
    3.0877    0.4279    1.7719 O   0  0  0  0  0
    4.1581    3.8058    9.3425 H   0  0  0  0  0
    5.8898    3.8018    9.7174 H   0  0  0  0  0
    5.1313    2.3630    9.0062 H   0  0  0  0  0
    5.3865    5.0877    7.6311 H   0  0  0  0  0
    4.6462    3.6532    6.9195 H   0  0  0  0  0
    6.8508    2.4428    7.0780 H   0  0  0  0  0
    7.5828    3.8617    7.8006 H   0  0  0  0  0
    6.9886    5.1866    5.7298 H   0  0  0  0  0
    6.3770    3.6828    4.9902 H   0  0  0  0  0
    8.4734    5.3146    4.0252 H   0  0  0  0  0
    8.1149    3.7446    3.2959 H   0  0  0  0  0
   10.4790    3.0214    3.9151 H   0  0  0  0  0
   10.8436    4.6580    4.4143 H   0  0  0  0  0
    9.0630    6.6065    2.5422 H   0  0  0  0  0
    9.7801    8.7697    1.7892 H   0  0  0  0  0
   13.5932    7.0903    0.6303 H   0  0  0  0  0
   12.8697    4.9199    1.4894 H   0  0  0  0  0
   10.0624   10.0681    0.0905 H   0  0  0  0  0
   14.8080   11.3660   -0.4029 H   0  0  0  0  0
   14.2643    9.2183    0.6095 H   0  0  0  0  0
   13.7664   13.7097    0.8106 H   0  0  0  0  0
   14.1375   14.9117   -0.3987 H   0  0  0  0  0
   12.4289   15.7079    1.1424 H   0  0  0  0  0
   11.8089   15.6692   -0.4989 H   0  0  0  0  0
   10.2947   14.8537    1.4750 H   0  0  0  0  0
   11.2628   13.4125    1.5209 H   0  0  0  0  0
    9.7811   12.1729   -1.7920 H   0  0  0  0  0
    7.3775   14.8830   -1.8408 H   0  0  0  0  0
    7.9412   11.9807    0.3871 H   0  0  0  0  0
    6.9249    9.7860   -0.0215 H   0  0  0  0  0
    5.0995   11.2984   -3.6220 H   0  0  0  0  0
    6.1555   13.4774   -3.2427 H   0  0  0  0  0
    7.5862    8.2020   -2.7388 H   0  0  0  0  0
    6.7443    8.8883   -4.1317 H   0  0  0  0  0
    5.1069    7.0951   -5.6468 H   0  0  0  0  0
    6.6713    3.5793   -4.0376 H   0  0  0  0  0
    8.2486    6.2691   -1.9653 H   0  0  0  0  0
    8.3167    4.5545   -2.3640 H   0  0  0  0  0
    6.1426    4.1615   -1.1737 H   0  0  0  0  0
    6.0118    5.8782   -0.8114 H   0  0  0  0  0
    8.2439    4.0334    0.1870 H   0  0  0  0  0
    6.8831    4.6534    1.1419 H   0  0  0  0  0
    8.1048    5.7711    0.5168 H   0  0  0  0  0
   13.7107   12.4025   -2.9440 H   0  0  0  0  0
   14.7466   13.6854   -2.3395 H   0  0  0  0  0
   11.8656   14.4233   -3.0022 H   0  0  0  0  0
   14.5252   15.8100   -3.6282 H   0  0  0  0  0
   13.4820   16.1752   -2.2447 H   0  0  0  0  0
   12.9055   16.4790   -3.8827 H   0  0  0  0  0
   13.9011   13.8297   -5.2053 H   0  0  0  0  0
   12.3218   14.6071   -5.4201 H   0  0  0  0  0
   12.4078   12.9270   -4.8816 H   0  0  0  0  0
    1.3132   -0.9975    0.2584 H   0  0  0  0  0
    0.6360   -0.8281    1.9158 H   0  0  0  0  0
    1.0966   -2.4409    1.2928 H   0  0  0  0  0
    3.8563    0.6177    1.1914 H   0  0  0  0  0
  1  2  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  2  3  1  0  0  0
  2 59  1  0  0  0
  2 60  1  0  0  0
  3  4  1  0  0  0
  3 61  1  0  0  0
  3 62  1  0  0  0
  4  5  1  0  0  0
  4 63  1  0  0  0
  4 64  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 65  1  0  0  0
  6 66  1  0  0  0
  7  8  1  0  0  0
  7 67  1  0  0  0
  7 68  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 69  1  0  0  0
 11 12  2  0  0  0
 11 70  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 71  1  0  0  0
 14 72  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 73  1  0  0  0
 17 26  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 74  1  0  0  0
 20 75  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 76  1  0  0  0
 22 77  1  0  0  0
 23 24  1  0  0  0
 23 78  1  0  0  0
 23 79  1  0  0  0
 24 25  1  0  0  0
 24 80  1  0  0  0
 24 81  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 82  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 83  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 84  1  0  0  0
 32 33  2  0  0  0
 32 85  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 86  1  0  0  0
 35 87  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38 88  1  0  0  0
 38 89  1  0  0  0
 39 40  2  0  0  0
 39 43  1  0  0  0
 40 41  1  0  0  0
 40 90  1  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 42 91  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
 44 92  1  0  0  0
 44 93  1  0  0  0
 45 46  1  0  0  0
 45 94  1  0  0  0
 45 95  1  0  0  0
 46 96  1  0  0  0
 46 97  1  0  0  0
 46 98  1  0  0  0
 47 48  1  0  0  0
 47 99  1  0  0  0
 47100  1  0  0  0
 48 50  1  0  0  0
 48 49  1  0  0  0
 48101  1  0  0  0
 49102  1  0  0  0
 49103  1  0  0  0
 49104  1  0  0  0
 50105  1  0  0  0
 50106  1  0  0  0
 50107  1  0  0  0
 51 52  1  0  0  0
 51108  1  0  0  0
 51109  1  0  0  0
 51110  1  0  0  0
 52 55  1  0  0  0
 52 54  2  0  0  0
 52 53  2  0  0  0
 55111  1  0  0  0
M  END

>  <Chemical Name>
Cenicriviroc mesylate

>  <PubChem CID>
11285791

>  <Formula>
C42H56N4O7S2

>  <Molecular Weight>
793.051000

>  <IUPAC Name>
(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C.CS(=O)(=O)O

>  <Isomeric SMILES>
CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C.CS(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C41H52N4O4S.CH4O3S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4)/b34-26+;/t50-;/m0./s1

>  <InChI Key>
IXPBPUPDRDCRSY-YLZLUMLXSA-N

