Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:40:59 UTC

Update Date

2021-09-26 23:00:52 UTC

HMDB ID

HMDB0249798

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cenicriviroc

Description

Cenicriviroc, also known as TAK 652 or TBR 652, belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring. Based on a literature review a significant number of articles have been published on Cenicriviroc. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cenicriviroc is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cenicriviroc is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112108412D          

 50 54  0  0  0  0            999 V2000
   -6.1364   -4.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219   -3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -4.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -4.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -4.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -3.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    2.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    2.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    1.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    1.9098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    2.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8269    1.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192    0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9080    0.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529   -0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8426   -1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 17  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

HMDB0249798
     RDKit          3D
Cenicriviroc
102106  0  0  0  0  0  0  0  0999 V2000
  -10.5206    6.1622    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1840    5.9849    1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020    5.6648    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1932    4.4086    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6193    3.2841    0.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3499    2.9844    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3250    2.7616   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    2.4617   -1.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688    1.4102   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851    1.3944   -2.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    0.3575   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493   -0.7307   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.8374   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -3.1475   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -4.2266   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -4.0492   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -2.7600   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.6725   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -2.1796   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -2.6999   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -1.7346   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.5362   -0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -1.9043   -1.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -0.9274   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -1.1839   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -0.2880   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343    0.8646   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817    1.9936   -0.9059 S   0  0  0  0  0  4  0  0  0  0  0  0
    8.9146    1.9994   -2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.5037    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856    2.4352    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5774    2.3022   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3716    3.3258    0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6643    4.0941    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4305    3.5414    1.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367    4.1111    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5467    5.0963    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3809    6.2376    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    1.1454   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    0.2317   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -4.0704   -1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -5.0736   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -5.9031   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -5.3842   -0.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -6.0958    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -6.4491    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -7.1680    2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -7.5561    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914   -0.7545   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984    0.3118   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3891    6.7531    3.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9783    5.2105    2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2165    6.7070    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5698    5.2122    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6016    6.9312    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0275    6.5097    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272    5.6648   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1584    4.5597    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4967    4.3100   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9897    2.1161    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6333    3.8175    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9989    1.8823   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6965    3.6452   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    2.2703   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    0.3543   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -3.2818   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -5.2414   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -0.6751   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -1.1492   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -2.8913   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -2.1038   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -0.5202   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6396    0.4856    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721    1.4363    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8738    1.5073   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0514    4.9946    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    3.3364    2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    4.6780    3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253    4.5698    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040    5.5204    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8764    5.9260   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437    6.5801    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7012    7.0702    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    2.0556    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.5155    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -4.2688   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -4.1696   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -4.5028    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -5.7400   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -6.9604   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -5.6851   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -5.4562    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -7.0649    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -5.5925    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -7.4950    3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -6.4497    2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -8.0229    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -7.2144    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -8.1994    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -8.2732    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647   -1.6150    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5812    0.2176   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 27 39  1  0
 39 40  2  0
 20 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 12 49  1  0
 49 50  2  0
 50  9  1  0
 18 13  1  0
 40 24  1  0
 44 16  1  0
 35 31  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
 10 64  1  0
 11 65  1  0
 14 66  1  0
 15 67  1  0
 18 68  1  0
 19 69  1  0
 23 70  1  0
 25 71  1  0
 26 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  1  0
 43 90  1  0
 43 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 47 96  1  0
 47 97  1  0
 48 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 50102  1  0
M  END

  Mrv1652309112108412D          

 50 54  0  0  0  0            999 V2000
   -6.1364   -4.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219   -3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -4.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9930   -3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785   -4.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -4.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -3.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351   -0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486    2.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888    1.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    2.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628    2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    1.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    1.9098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    2.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5144    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8269    1.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192    0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9080    0.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529   -0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201   -1.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8426   -1.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 17  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249798

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCCOC1=CC=C(C=C1)C1=CC2=C(C=C1)N(CC(C)C)CCCC(=C2)C(=O)NC1=CC=C(C=C1)S(=O)CC1=CN=CN1CCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H52N4O4S/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/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)

> <INCHI_KEY>
PNDKCRDVVKJPKG-UHFFFAOYSA-N

> <FORMULA>
C41H52N4O4S

> <MOLECULAR_WEIGHT>
696.95

> <EXACT_MASS>
696.370927344

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
83.18153049254786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-{4-[(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide

> <ALOGPS_LOGP>
6.23

> <JCHEM_LOGP>
7.570413555666665

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.790646710403433

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.82576882282174

> <JCHEM_PKA_STRONGEST_BASIC>
6.586675025690475

> <JCHEM_POLAR_SURFACE_AREA>
85.69

> <JCHEM_REFRACTIVITY>
209.31139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cenicriviroc

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249798
     RDKit          3D
Cenicriviroc
102106  0  0  0  0  0  0  0  0999 V2000
  -10.5206    6.1622    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1840    5.9849    1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020    5.6648    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1932    4.4086    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6193    3.2841    0.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3499    2.9844    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3250    2.7616   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    2.4617   -1.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688    1.4102   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851    1.3944   -2.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    0.3575   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493   -0.7307   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.8374   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -3.1475   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -4.2266   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -4.0492   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -2.7600   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.6725   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -2.1796   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -2.6999   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -1.7346   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.5362   -0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -1.9043   -1.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -0.9274   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -1.1839   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -0.2880   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343    0.8646   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817    1.9936   -0.9059 S   0  0  0  0  0  4  0  0  0  0  0  0
    8.9146    1.9994   -2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.5037    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856    2.4352    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5774    2.3022   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3716    3.3258    0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6643    4.0941    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4305    3.5414    1.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367    4.1111    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5467    5.0963    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3809    6.2376    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    1.1454   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    0.2317   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -4.0704   -1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -5.0736   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -5.9031   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -5.3842   -0.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -6.0958    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -6.4491    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -7.1680    2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -7.5561    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914   -0.7545   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984    0.3118   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3891    6.7531    3.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9783    5.2105    2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2165    6.7070    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5698    5.2122    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6016    6.9312    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0275    6.5097    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272    5.6648   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1584    4.5597    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4967    4.3100   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9897    2.1161    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6333    3.8175    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9989    1.8823   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6965    3.6452   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    2.2703   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    0.3543   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -3.2818   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -5.2414   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -0.6751   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -1.1492   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -2.8913   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -2.1038   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -0.5202   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6396    0.4856    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721    1.4363    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8738    1.5073   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0514    4.9946    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    3.3364    2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    4.6780    3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253    4.5698    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040    5.5204    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8764    5.9260   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437    6.5801    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7012    7.0702    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    2.0556    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.5155    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -4.2688   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -4.1696   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -4.5028    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -5.7400   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -6.9604   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -5.6851   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -5.4562    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -7.0649    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -5.5925    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -7.4950    3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -6.4497    2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -8.0229    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -7.2144    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -8.1994    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -8.2732    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647   -1.6150    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5812    0.2176   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 27 39  1  0
 39 40  2  0
 20 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 12 49  1  0
 49 50  2  0
 50  9  1  0
 18 13  1  0
 40 24  1  0
 44 16  1  0
 35 31  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
 10 64  1  0
 11 65  1  0
 14 66  1  0
 15 67  1  0
 18 68  1  0
 19 69  1  0
 23 70  1  0
 25 71  1  0
 26 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  1  0
 43 90  1  0
 43 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 47 96  1  0
 47 97  1  0
 48 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 50102  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -11.455  -7.624   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.121  -6.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.787  -7.624   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.454  -6.854   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.120  -7.624   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.786  -6.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.453  -7.624   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.119  -6.854   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.119  -5.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.453  -4.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.453  -3.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.119  -2.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.785  -3.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.785  -4.544   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.119  -0.694   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.785   0.076   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.785   1.616   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.119   2.386   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.453   1.616   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.453   0.076   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.517   3.873   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.747   5.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.260   5.606   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.074   4.836   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.472   3.348   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.702   2.015   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.999   3.147   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.589   1.724   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       3.937   4.369   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.464   4.168   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.401   5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.928   5.189   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.517   3.766   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.580   2.544   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.053   2.745   0.000  0.00  0.00           C+0
HETATM   36  S   UNK     0      10.044   3.565   0.000  0.00  0.00           S+0
HETATM   37  O   UNK     0      10.981   4.787   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.633   2.142   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.160   1.941   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.220   3.058   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      14.610   2.395   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      14.409   0.868   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      12.895   0.588   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      12.232  -0.802   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.104  -2.071   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.640  -1.951   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.044   4.074   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.982   2.853   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.392   1.430   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.509   3.054   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   47                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   17                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   21   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0249798
HETATM    1  C1  UNL     1     -10.521   6.162   2.597  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.184   5.985   1.914  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.402   5.665   0.459  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.193   4.409   0.241  1.00  0.00           C  
HETATM    5  O1  UNL     1      -9.619   3.284   0.775  1.00  0.00           O  
HETATM    6  C5  UNL     1      -8.350   2.984   0.285  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.325   2.762  -1.186  1.00  0.00           C  
HETATM    8  O2  UNL     1      -7.071   2.462  -1.654  1.00  0.00           O  
HETATM    9  C7  UNL     1      -6.269   1.410  -1.450  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.985   1.394  -2.036  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.103   0.357  -1.883  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.449  -0.731  -1.133  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.507  -1.837  -0.973  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.987  -3.148  -0.825  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.147  -4.227  -0.669  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.778  -4.049  -0.651  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.288  -2.760  -0.797  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.142  -1.672  -0.955  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.050  -2.180  -0.846  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.272  -2.700  -1.132  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.334  -1.735  -1.052  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.981  -0.536  -0.727  1.00  0.00           O  
HETATM   23  N1  UNL     1       3.705  -1.904  -1.278  1.00  0.00           N  
HETATM   24  C20 UNL     1       4.723  -0.927  -1.176  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.942  -1.184  -1.816  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.976  -0.288  -1.723  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.834   0.865  -1.008  1.00  0.00           C  
HETATM   28  S1  UNL     1       8.182   1.994  -0.906  1.00  0.00           S  
HETATM   29  O4  UNL     1       8.915   1.999  -2.217  1.00  0.00           O  
HETATM   30  C24 UNL     1       9.248   1.504   0.464  1.00  0.00           C  
HETATM   31  C25 UNL     1      10.386   2.435   0.569  1.00  0.00           C  
HETATM   32  C26 UNL     1      11.577   2.302  -0.081  1.00  0.00           C  
HETATM   33  N2  UNL     1      12.372   3.326   0.258  1.00  0.00           N  
HETATM   34  C27 UNL     1      11.664   4.094   1.123  1.00  0.00           C  
HETATM   35  N3  UNL     1      10.430   3.541   1.316  1.00  0.00           N  
HETATM   36  C28 UNL     1       9.437   4.111   2.172  1.00  0.00           C  
HETATM   37  C29 UNL     1       8.547   5.096   1.428  1.00  0.00           C  
HETATM   38  C30 UNL     1       9.381   6.238   0.856  1.00  0.00           C  
HETATM   39  C31 UNL     1       5.656   1.145  -0.372  1.00  0.00           C  
HETATM   40  C32 UNL     1       4.596   0.232  -0.463  1.00  0.00           C  
HETATM   41  C33 UNL     1       1.652  -4.070  -1.500  1.00  0.00           C  
HETATM   42  C34 UNL     1       1.129  -5.074  -0.488  1.00  0.00           C  
HETATM   43  C35 UNL     1      -0.044  -5.903  -1.047  1.00  0.00           C  
HETATM   44  N4  UNL     1      -1.230  -5.384  -0.456  1.00  0.00           N  
HETATM   45  C36 UNL     1      -2.090  -6.096   0.398  1.00  0.00           C  
HETATM   46  C37 UNL     1      -1.303  -6.449   1.686  1.00  0.00           C  
HETATM   47  C38 UNL     1      -2.305  -7.168   2.651  1.00  0.00           C  
HETATM   48  C39 UNL     1      -0.295  -7.556   1.450  1.00  0.00           C  
HETATM   49  C40 UNL     1      -5.691  -0.755  -0.545  1.00  0.00           C  
HETATM   50  C41 UNL     1      -6.598   0.312  -0.704  1.00  0.00           C  
HETATM   51  H1  UNL     1     -10.389   6.753   3.543  1.00  0.00           H  
HETATM   52  H2  UNL     1     -10.978   5.211   2.896  1.00  0.00           H  
HETATM   53  H3  UNL     1     -11.216   6.707   1.942  1.00  0.00           H  
HETATM   54  H4  UNL     1      -8.570   5.212   2.424  1.00  0.00           H  
HETATM   55  H5  UNL     1      -8.602   6.931   1.958  1.00  0.00           H  
HETATM   56  H6  UNL     1     -10.028   6.510   0.042  1.00  0.00           H  
HETATM   57  H7  UNL     1      -8.427   5.665  -0.041  1.00  0.00           H  
HETATM   58  H8  UNL     1     -11.158   4.560   0.811  1.00  0.00           H  
HETATM   59  H9  UNL     1     -10.497   4.310  -0.809  1.00  0.00           H  
HETATM   60  H10 UNL     1      -7.990   2.116   0.831  1.00  0.00           H  
HETATM   61  H11 UNL     1      -7.633   3.817   0.586  1.00  0.00           H  
HETATM   62  H12 UNL     1      -8.999   1.882  -1.443  1.00  0.00           H  
HETATM   63  H13 UNL     1      -8.696   3.645  -1.763  1.00  0.00           H  
HETATM   64  H14 UNL     1      -4.712   2.270  -2.637  1.00  0.00           H  
HETATM   65  H15 UNL     1      -3.122   0.354  -2.336  1.00  0.00           H  
HETATM   66  H16 UNL     1      -5.060  -3.282  -0.839  1.00  0.00           H  
HETATM   67  H17 UNL     1      -3.502  -5.241  -0.588  1.00  0.00           H  
HETATM   68  H18 UNL     1      -1.722  -0.675  -1.065  1.00  0.00           H  
HETATM   69  H19 UNL     1       0.131  -1.149  -0.628  1.00  0.00           H  
HETATM   70  H20 UNL     1       4.011  -2.891  -1.555  1.00  0.00           H  
HETATM   71  H21 UNL     1       6.022  -2.104  -2.374  1.00  0.00           H  
HETATM   72  H22 UNL     1       7.903  -0.520  -2.230  1.00  0.00           H  
HETATM   73  H23 UNL     1       9.640   0.486   0.195  1.00  0.00           H  
HETATM   74  H24 UNL     1       8.672   1.436   1.391  1.00  0.00           H  
HETATM   75  H25 UNL     1      11.874   1.507  -0.770  1.00  0.00           H  
HETATM   76  H26 UNL     1      12.051   4.995   1.566  1.00  0.00           H  
HETATM   77  H27 UNL     1       8.787   3.336   2.619  1.00  0.00           H  
HETATM   78  H28 UNL     1       9.892   4.678   3.030  1.00  0.00           H  
HETATM   79  H29 UNL     1       8.025   4.570   0.619  1.00  0.00           H  
HETATM   80  H30 UNL     1       7.804   5.520   2.123  1.00  0.00           H  
HETATM   81  H31 UNL     1       9.876   5.926  -0.092  1.00  0.00           H  
HETATM   82  H32 UNL     1      10.144   6.580   1.576  1.00  0.00           H  
HETATM   83  H33 UNL     1       8.701   7.070   0.620  1.00  0.00           H  
HETATM   84  H34 UNL     1       5.563   2.056   0.186  1.00  0.00           H  
HETATM   85  H35 UNL     1       3.708   0.515   0.072  1.00  0.00           H  
HETATM   86  H36 UNL     1       1.136  -4.269  -2.495  1.00  0.00           H  
HETATM   87  H37 UNL     1       2.709  -4.170  -1.658  1.00  0.00           H  
HETATM   88  H38 UNL     1       0.823  -4.503   0.406  1.00  0.00           H  
HETATM   89  H39 UNL     1       1.975  -5.740  -0.215  1.00  0.00           H  
HETATM   90  H40 UNL     1       0.147  -6.960  -0.990  1.00  0.00           H  
HETATM   91  H41 UNL     1       0.019  -5.685  -2.162  1.00  0.00           H  
HETATM   92  H42 UNL     1      -2.870  -5.456   0.946  1.00  0.00           H  
HETATM   93  H43 UNL     1      -2.455  -7.065   0.096  1.00  0.00           H  
HETATM   94  H44 UNL     1      -0.956  -5.593   2.234  1.00  0.00           H  
HETATM   95  H45 UNL     1      -1.686  -7.495   3.490  1.00  0.00           H  
HETATM   96  H46 UNL     1      -3.051  -6.450   2.986  1.00  0.00           H  
HETATM   97  H47 UNL     1      -2.705  -8.023   2.082  1.00  0.00           H  
HETATM   98  H48 UNL     1       0.734  -7.214   1.279  1.00  0.00           H  
HETATM   99  H49 UNL     1      -0.202  -8.199   2.380  1.00  0.00           H  
HETATM  100  H50 UNL     1      -0.685  -8.273   0.700  1.00  0.00           H  
HETATM  101  H51 UNL     1      -5.965  -1.615   0.046  1.00  0.00           H  
HETATM  102  H52 UNL     1      -7.581   0.218  -0.232  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9
CONECT    9   10   10   50
CONECT   10   11   64
CONECT   11   12   12   65
CONECT   12   13   49
CONECT   13   14   14   18
CONECT   14   15   66
CONECT   15   16   16   67
CONECT   16   17   44
CONECT   17   18   18   19
CONECT   18   68
CONECT   19   20   20   69
CONECT   20   21   41
CONECT   21   22   22   23
CONECT   23   24   70
CONECT   24   25   25   40
CONECT   25   26   71
CONECT   26   27   27   72
CONECT   27   28   39
CONECT   28   29   29   30
CONECT   30   31   73   74
CONECT   31   32   32   35
CONECT   32   33   75
CONECT   33   34   34
CONECT   34   35   76
CONECT   35   36
CONECT   36   37   77   78
CONECT   37   38   79   80
CONECT   38   81   82   83
CONECT   39   40   40   84
CONECT   40   85
CONECT   41   42   86   87
CONECT   42   43   88   89
CONECT   43   44   90   91
CONECT   44   45
CONECT   45   46   92   93
CONECT   46   47   48   94
CONECT   47   95   96   97
CONECT   48   98   99  100
CONECT   49   50   50  101
CONECT   50  102
END

HMDB0249798
     RDKit          3D
Cenicriviroc
102106  0  0  0  0  0  0  0  0999 V2000
  -10.5206    6.1622    2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1840    5.9849    1.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4020    5.6648    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1932    4.4086    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6193    3.2841    0.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3499    2.9844    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3250    2.7616   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709    2.4617   -1.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688    1.4102   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9851    1.3944   -2.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    0.3575   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493   -0.7307   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.8374   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -3.1475   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -4.2266   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -4.0492   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -2.7600   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.6725   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -2.1796   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -2.6999   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -1.7346   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.5362   -0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -1.9043   -1.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -0.9274   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -1.1839   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -0.2880   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343    0.8646   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1817    1.9936   -0.9059 S   0  0  0  0  0  4  0  0  0  0  0  0
    8.9146    1.9994   -2.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.5037    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856    2.4352    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5774    2.3022   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3716    3.3258    0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6643    4.0941    1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4305    3.5414    1.3159 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367    4.1111    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5467    5.0963    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3809    6.2376    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6564    1.1454   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    0.2317   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -4.0704   -1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -5.0736   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -5.9031   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -5.3842   -0.4557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -6.0958    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -6.4491    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -7.1680    2.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -7.5561    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914   -0.7545   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5984    0.3118   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3891    6.7531    3.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9783    5.2105    2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2165    6.7070    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5698    5.2122    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6016    6.9312    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0275    6.5097    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4272    5.6648   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1584    4.5597    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4967    4.3100   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9897    2.1161    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6333    3.8175    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9989    1.8823   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6965    3.6452   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    2.2703   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    0.3543   -2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -3.2818   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -5.2414   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -0.6751   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -1.1492   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -2.8913   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0220   -2.1038   -2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -0.5202   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6396    0.4856    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721    1.4363    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8738    1.5073   -0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0514    4.9946    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    3.3364    2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    4.6780    3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253    4.5698    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040    5.5204    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8764    5.9260   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437    6.5801    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7012    7.0702    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    2.0556    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.5155    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -4.2688   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -4.1696   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -4.5028    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -5.7400   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -6.9604   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -5.6851   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -5.4562    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -7.0649    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -5.5925    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856   -7.4950    3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -6.4497    2.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -8.0229    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -7.2144    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -8.1994    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -8.2732    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9647   -1.6150    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5812    0.2176   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 27 39  1  0
 39 40  2  0
 20 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 12 49  1  0
 49 50  2  0
 50  9  1  0
 18 13  1  0
 40 24  1  0
 44 16  1  0
 35 31  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
 10 64  1  0
 11 65  1  0
 14 66  1  0
 15 67  1  0
 18 68  1  0
 19 69  1  0
 23 70  1  0
 25 71  1  0
 26 72  1  0
 30 73  1  0
 30 74  1  0
 32 75  1  0
 34 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  1  0
 43 90  1  0
 43 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 47 96  1  0
 47 97  1  0
 48 98  1  0
 48 99  1  0
 48100  1  0
 49101  1  0
 50102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-8-(4-(2-Butoxyethoxy)phenyl)-1-isobutyl-N-(4-(((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide	HMDB
8-(4-(2-Butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-(4-((S)-((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1-benzazocine-5-carboxamide	HMDB
TAK 652	HMDB
TAK-652	HMDB
TBR 652	HMDB
TBR-652	HMDB

Chemical Formula

C₄₁H₅₂N₄O₄S

Average Molecular Weight

696.95

Monoisotopic Molecular Weight

696.370927344

IUPAC Name

8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-{4-[(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide

Traditional Name

cenicriviroc

CAS Registry Number

Not Available

SMILES

CCCCOCCOC1=CC=C(C=C1)C1=CC2=C(C=C1)N(CC(C)C)CCCC(=C2)C(=O)NC1=CC=C(C=C1)S(=O)CC1=CN=CN1CCC

InChI Identifier

InChI=1S/C41H52N4O4S/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/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)

InChI Key

PNDKCRDVVKJPKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzazocines

Direct Parent

Benzazocines

Alternative Parents

Substituents

Benzazocine
Phenyl sulfoxide
Anilide
Phenoxy compound
Phenol ether
Dialkylarylamine
Tertiary aliphatic/aromatic amine
N-arylamide
Alkyl aryl ether
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Sulfoxide
Tertiary amine
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Sulfinyl compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249798)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.23	ALOGPS
logP	7.57	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	6.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.69 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	209.31 m³·mol⁻¹	ChemAxon
Polarizability	83.18 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	254.434	30932474
DeepCCS	[M-H]-	252.609	30932474
DeepCCS	[M-2H]-	285.85	30932474
DeepCCS	[M+Na]+	260.04	30932474
AllCCS	[M+H]+	263.7	32859911
AllCCS	[M+H-H2O]+	263.2	32859911
AllCCS	[M+NH4]+	264.2	32859911
AllCCS	[M+Na]+	264.3	32859911
AllCCS	[M-H]-	234.5	32859911
AllCCS	[M+Na-2H]-	239.0	32859911
AllCCS	[M+HCOO]-	243.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cenicriviroc	CCCCOCCOC1=CC=C(C=C1)C1=CC2=C(C=C1)N(CC(C)C)CCCC(=C2)C(=O)NC1=CC=C(C=C1)S(=O)CC1=CN=CN1CCC	7700.8	Standard polar	33892256
Cenicriviroc	CCCCOCCOC1=CC=C(C=C1)C1=CC2=C(C=C1)N(CC(C)C)CCCC(=C2)C(=O)NC1=CC=C(C=C1)S(=O)CC1=CN=CN1CCC	5156.0	Standard non polar	33892256
Cenicriviroc	CCCCOCCOC1=CC=C(C=C1)C1=CC2=C(C=C1)N(CC(C)C)CCCC(=C2)C(=O)NC1=CC=C(C=C1)S(=O)CC1=CN=CN1CCC	6228.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cenicriviroc,1TMS,isomer #1	CCCCOCCOC1=CC=C(C2=CC=C3C(=C2)C=C(C(=O)N(C2=CC=C(S(=O)CC4=CN=CN4CCC)C=C2)[Si](C)(C)C)CCCN3CC(C)C)C=C1	5971.5	Semi standard non polar	33892256
Cenicriviroc,1TMS,isomer #1	CCCCOCCOC1=CC=C(C2=CC=C3C(=C2)C=C(C(=O)N(C2=CC=C(S(=O)CC4=CN=CN4CCC)C=C2)[Si](C)(C)C)CCCN3CC(C)C)C=C1	4909.0	Standard non polar	33892256
Cenicriviroc,1TMS,isomer #1	CCCCOCCOC1=CC=C(C2=CC=C3C(=C2)C=C(C(=O)N(C2=CC=C(S(=O)CC4=CN=CN4CCC)C=C2)[Si](C)(C)C)CCCN3CC(C)C)C=C1	6998.2	Standard polar	33892256
Cenicriviroc,1TBDMS,isomer #1	CCCCOCCOC1=CC=C(C2=CC=C3C(=C2)C=C(C(=O)N(C2=CC=C(S(=O)CC4=CN=CN4CCC)C=C2)[Si](C)(C)C(C)(C)C)CCCN3CC(C)C)C=C1	6157.9	Semi standard non polar	33892256
Cenicriviroc,1TBDMS,isomer #1	CCCCOCCOC1=CC=C(C2=CC=C3C(=C2)C=C(C(=O)N(C2=CC=C(S(=O)CC4=CN=CN4CCC)C=C2)[Si](C)(C)C(C)(C)C)CCCN3CC(C)C)C=C1	5032.0	Standard non polar	33892256
Cenicriviroc,1TBDMS,isomer #1	CCCCOCCOC1=CC=C(C2=CC=C3C(=C2)C=C(C(=O)N(C2=CC=C(S(=O)CC4=CN=CN4CCC)C=C2)[Si](C)(C)C(C)(C)C)CCCN3CC(C)C)C=C1	6961.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cenicriviroc 10V, Positive-QTOF	splash10-0002-3000089000-4409c495b17a0539a472	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cenicriviroc 20V, Positive-QTOF	splash10-052b-3000059000-85122e69bc457d952798	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cenicriviroc 40V, Positive-QTOF	splash10-0a4l-9100000000-346fe115933298633a1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cenicriviroc 10V, Negative-QTOF	splash10-0002-0000019000-83ab118d2bb21e7dabb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cenicriviroc 20V, Negative-QTOF	splash10-00rb-1300292000-60e427f6b4b318409fc4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cenicriviroc 40V, Negative-QTOF	splash10-0079-1100190000-844b3bb276b7333bd42a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cenicriviroc

METLIN ID

Not Available

PubChem Compound

6320532

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cenicriviroc (HMDB0249798)

MOL for HMDB0249798 (Cenicriviroc)

3D MOL for HMDB0249798 (Cenicriviroc)

3D SDF for HMDB0249798 (Cenicriviroc)

3D-SDF for HMDB0249798 (Cenicriviroc)

PDB for HMDB0249798 (Cenicriviroc)

3D PDB for HMDB0249798 (Cenicriviroc)

SMILES for HMDB0249798 (Cenicriviroc)

INCHI for HMDB0249798 (Cenicriviroc)

Structure for HMDB0249798 (Cenicriviroc)

3D Structure for HMDB0249798 (Cenicriviroc)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra