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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:23:28 UTC

Update Date

2021-09-26 23:01:50 UTC

HMDB ID

HMDB0250387

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cobicistat

Description

Cobicistat belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. N-carbamoyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Cobicistat. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cobicistat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cobicistat 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


  Mrv1652309112109232D          

 54 58  0  0  0  0            999 V2000
   -1.1822   -7.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -6.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -6.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -7.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -7.5920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142   -6.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1662   -6.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7537   -7.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9467   -7.4205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 43 47  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
M  END

HMDB0250387
     RDKit          3D
Cobicistat
107111  0  0  0  0  0  0  0  0999 V2000
    4.8292    7.3625    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    5.9797    2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    5.6810    2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    4.9241    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    4.3755    0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    3.4812   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    2.8076   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.3748   -1.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    0.7744   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.5702   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    1.0480   -2.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.8232   -1.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -1.6809   -1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -3.0852   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -3.8559   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -4.0185    0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -4.6783    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -5.1411    2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -6.1128    1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -6.2351    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -4.9551   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.3114   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.2145   -0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -2.0518   -1.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.7003   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -1.7432    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -1.4101    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -0.0581    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    1.0944    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    2.3644    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    2.7251   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    3.8895   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    4.7534   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    4.4306    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    3.2430    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    0.1640    0.7460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    0.4876    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    0.6233    3.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806    0.6885    2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9465    1.0292    3.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701    0.0569    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045    0.2519    5.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925   -0.7093    6.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3913   -1.8244    6.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554   -1.5086    4.9097 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -2.3558   -1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -2.0748   -3.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -2.8597   -4.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -2.5893   -5.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -1.5139   -6.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.7226   -5.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.0112   -3.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    3.1538    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    4.1562    1.6285 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870    8.0474    2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    7.2712    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    7.7367    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    5.9364    3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462    5.6050    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    4.6677    2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    6.4343    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    3.1888   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.9946   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.0620    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    1.5401   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.1698   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -1.2324   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -1.2618   -3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -3.1612   -2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -3.6347   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -4.8971   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -3.3861   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -5.4838    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -3.9147    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -4.2687    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -5.5621    3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -6.8090    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -6.8280    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -4.5073   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -5.2148   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -2.9711   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.5710   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -1.0223    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -2.7551    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -1.3680    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -2.2021    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -0.0140   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    0.9372    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    1.2155    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    2.0325   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    4.1724   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123    5.6877   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    5.0973    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    3.0400    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749    0.0659   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0447    1.0998    3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6104    2.0477    3.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344    1.2052    5.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3553   -2.6921    7.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -3.4787   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -2.2191   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -3.7086   -3.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -3.1954   -6.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.3118   -7.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    0.1203   -5.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.3736   -3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    2.4239   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 25 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
  6 53  2  0
 53 54  1  0
 54  4  1  0
 21 16  1  0
 35 30  1  0
 45 41  1  0
 52 47  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  7 62  1  0
  7 63  1  0
  9 64  1  0
  9 65  1  0
  9 66  1  0
 12 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 17 73  1  0
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 18 75  1  0
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 27 85  1  0
 27 86  1  0
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 31 90  1  0
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 33 92  1  0
 34 93  1  0
 35 94  1  0
 36 95  1  0
 40 96  1  0
 40 97  1  0
 42 98  1  0
 44 99  1  0
 46100  1  0
 46101  1  0
 48102  1  0
 49103  1  0
 50104  1  0
 51105  1  0
 52106  1  0
 53107  1  0
M  END


  Mrv1652309112109232D          

 54 58  0  0  0  0            999 V2000
   -1.1822   -7.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -6.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -6.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -7.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -7.5920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142   -6.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1662   -6.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7537   -7.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9467   -7.4205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 43 47  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250387

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)

> <INCHI_KEY>
ZCIGNRJZKPOIKD-UHFFFAOYSA-N

> <FORMULA>
C40H53N7O5S2

> <MOLECULAR_WEIGHT>
776.03

> <EXACT_MASS>
775.354960183

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
84.80642790121419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1,3-thiazol-5-yl)methyl N-[5-(2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido)-1,6-diphenylhexan-2-yl]carbamate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.985280279666665

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.65246040305875

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.178094528216644

> <JCHEM_PKA_STRONGEST_BASIC>
6.6925062634645505

> <JCHEM_POLAR_SURFACE_AREA>
138.02

> <JCHEM_REFRACTIVITY>
211.48929999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cobicistat

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250387
     RDKit          3D
Cobicistat
107111  0  0  0  0  0  0  0  0999 V2000
    4.8292    7.3625    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    5.9797    2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    5.6810    2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    4.9241    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    4.3755    0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    3.4812   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    2.8076   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.3748   -1.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    0.7744   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.5702   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    1.0480   -2.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.8232   -1.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -1.6809   -1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -3.0852   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -3.8559   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -4.0185    0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -4.6783    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -5.1411    2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -6.1128    1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -6.2351    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -4.9551   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.3114   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.2145   -0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -2.0518   -1.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.7003   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -1.7432    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -1.4101    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -0.0581    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    1.0944    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    2.3644    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    2.7251   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    3.8895   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    4.7534   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    4.4306    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    3.2430    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    0.1640    0.7460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    0.4876    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    0.6233    3.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806    0.6885    2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9465    1.0292    3.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701    0.0569    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045    0.2519    5.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925   -0.7093    6.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3913   -1.8244    6.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554   -1.5086    4.9097 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -2.3558   -1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -2.0748   -3.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -2.8597   -4.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -2.5893   -5.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -1.5139   -6.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.7226   -5.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.0112   -3.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    3.1538    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    4.1562    1.6285 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870    8.0474    2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    7.2712    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    7.7367    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    5.9364    3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462    5.6050    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    4.6677    2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    6.4343    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    3.1888   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.9946   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.0620    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    1.5401   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.1698   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -1.2324   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -1.2618   -3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -3.1612   -2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -3.6347   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -4.8971   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -3.3861   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -5.4838    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -3.9147    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -4.2687    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -5.5621    3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -6.8090    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -6.8280    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -4.5073   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -5.2148   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -2.9711   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.5710   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -1.0223    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -2.7551    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -1.3680    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -2.2021    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -0.0140   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    0.9372    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    1.2155    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    2.0325   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    4.1724   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123    5.6877   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    5.0973    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    3.0400    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749    0.0659   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0447    1.0998    3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6104    2.0477    3.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344    1.2052    5.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3553   -2.6921    7.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -3.4787   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -2.2191   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -3.7086   -3.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -3.1954   -6.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.3118   -7.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    0.1203   -5.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.3736   -3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    2.4239   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
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 22 24  1  0
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 53107  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      -2.207 -13.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.302 -12.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.928 -11.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.230 -12.838   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.260 -11.694   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.506 -13.852   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.000 -14.172   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       8.002 -12.320   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      10.669  -7.700   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      12.003 -11.550   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      18.672 -12.320   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.413 -11.694   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      26.444 -12.838   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      25.674 -14.172   0.000  0.00  0.00           C+0
HETATM   47  S   UNK     0      24.167 -13.852   0.000  0.00  0.00           S+0
HETATM   48  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   15   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   48                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   30   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   43                                                       
CONECT   48   27   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0250387
HETATM    1  C1  UNL     1       4.829   7.362   1.745  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.024   5.980   2.347  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.497   5.681   2.415  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.389   4.924   1.470  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.873   4.376   0.372  1.00  0.00           N  
HETATM    6  C5  UNL     1       4.188   3.481  -0.275  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.716   2.808  -1.528  1.00  0.00           C  
HETATM    8  N2  UNL     1       4.700   1.375  -1.303  1.00  0.00           N  
HETATM    9  C7  UNL     1       5.814   0.774  -0.588  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.652   0.570  -1.782  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.739   1.048  -2.464  1.00  0.00           O  
HETATM   12  N3  UNL     1       3.629  -0.823  -1.483  1.00  0.00           N  
HETATM   13  C9  UNL     1       2.563  -1.681  -1.990  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.915  -3.085  -2.145  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.333  -3.856  -0.946  1.00  0.00           C  
HETATM   16  N4  UNL     1       2.306  -4.018   0.074  1.00  0.00           N  
HETATM   17  C12 UNL     1       3.019  -4.678   1.190  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.046  -5.141   2.238  1.00  0.00           C  
HETATM   19  O2  UNL     1       1.183  -6.113   1.724  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.292  -6.235   0.359  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.284  -4.955  -0.406  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.235  -1.311  -1.458  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.129  -0.214  -0.775  1.00  0.00           O  
HETATM   24  N5  UNL     1       0.072  -2.052  -1.636  1.00  0.00           N  
HETATM   25  C17 UNL     1      -1.251  -1.700  -1.180  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.351  -1.743   0.322  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.709  -1.410   0.846  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.173  -0.058   0.397  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.301   1.094   0.829  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.838   2.364   0.274  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.529   2.725  -1.044  1.00  0.00           C  
HETATM   32  C24 UNL     1      -2.968   3.889  -1.615  1.00  0.00           C  
HETATM   33  C25 UNL     1      -3.745   4.753  -0.886  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.068   4.431   0.411  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.610   3.243   0.970  1.00  0.00           C  
HETATM   36  N6  UNL     1      -4.562   0.164   0.746  1.00  0.00           N  
HETATM   37  C28 UNL     1      -5.016   0.488   2.024  1.00  0.00           C  
HETATM   38  O4  UNL     1      -4.279   0.623   3.039  1.00  0.00           O  
HETATM   39  O5  UNL     1      -6.381   0.688   2.255  1.00  0.00           O  
HETATM   40  C29 UNL     1      -6.947   1.029   3.473  1.00  0.00           C  
HETATM   41  C30 UNL     1      -6.670   0.057   4.581  1.00  0.00           C  
HETATM   42  C31 UNL     1      -5.805   0.252   5.645  1.00  0.00           C  
HETATM   43  N7  UNL     1      -5.692  -0.709   6.502  1.00  0.00           N  
HETATM   44  C32 UNL     1      -6.391  -1.824   6.343  1.00  0.00           C  
HETATM   45  S1  UNL     1      -7.255  -1.509   4.910  1.00  0.00           S  
HETATM   46  C33 UNL     1      -2.338  -2.356  -1.917  1.00  0.00           C  
HETATM   47  C34 UNL     1      -2.396  -2.075  -3.371  1.00  0.00           C  
HETATM   48  C35 UNL     1      -1.748  -2.860  -4.320  1.00  0.00           C  
HETATM   49  C36 UNL     1      -1.822  -2.589  -5.658  1.00  0.00           C  
HETATM   50  C37 UNL     1      -2.551  -1.514  -6.119  1.00  0.00           C  
HETATM   51  C38 UNL     1      -3.200  -0.723  -5.205  1.00  0.00           C  
HETATM   52  C39 UNL     1      -3.114  -1.011  -3.865  1.00  0.00           C  
HETATM   53  C40 UNL     1       2.952   3.154   0.252  1.00  0.00           C  
HETATM   54  S2  UNL     1       2.879   4.156   1.628  1.00  0.00           S  
HETATM   55  H1  UNL     1       4.387   8.047   2.506  1.00  0.00           H  
HETATM   56  H2  UNL     1       4.124   7.271   0.898  1.00  0.00           H  
HETATM   57  H3  UNL     1       5.788   7.737   1.360  1.00  0.00           H  
HETATM   58  H4  UNL     1       4.570   5.936   3.339  1.00  0.00           H  
HETATM   59  H5  UNL     1       6.846   5.605   1.346  1.00  0.00           H  
HETATM   60  H6  UNL     1       6.658   4.668   2.862  1.00  0.00           H  
HETATM   61  H7  UNL     1       7.066   6.434   2.980  1.00  0.00           H  
HETATM   62  H8  UNL     1       5.702   3.189  -1.746  1.00  0.00           H  
HETATM   63  H9  UNL     1       3.969   2.995  -2.360  1.00  0.00           H  
HETATM   64  H10 UNL     1       5.515   0.062   0.184  1.00  0.00           H  
HETATM   65  H11 UNL     1       6.508   1.540  -0.228  1.00  0.00           H  
HETATM   66  H12 UNL     1       6.359   0.170  -1.382  1.00  0.00           H  
HETATM   67  H13 UNL     1       4.358  -1.232  -0.911  1.00  0.00           H  
HETATM   68  H14 UNL     1       2.461  -1.262  -3.084  1.00  0.00           H  
HETATM   69  H15 UNL     1       3.674  -3.161  -2.974  1.00  0.00           H  
HETATM   70  H16 UNL     1       2.031  -3.635  -2.597  1.00  0.00           H  
HETATM   71  H17 UNL     1       3.578  -4.897  -1.295  1.00  0.00           H  
HETATM   72  H18 UNL     1       4.201  -3.386  -0.439  1.00  0.00           H  
HETATM   73  H19 UNL     1       3.648  -5.484   0.804  1.00  0.00           H  
HETATM   74  H20 UNL     1       3.667  -3.915   1.666  1.00  0.00           H  
HETATM   75  H21 UNL     1       1.465  -4.269   2.579  1.00  0.00           H  
HETATM   76  H22 UNL     1       2.644  -5.562   3.071  1.00  0.00           H  
HETATM   77  H23 UNL     1       2.202  -6.809   0.126  1.00  0.00           H  
HETATM   78  H24 UNL     1       0.391  -6.828   0.034  1.00  0.00           H  
HETATM   79  H25 UNL     1       0.279  -4.507  -0.333  1.00  0.00           H  
HETATM   80  H26 UNL     1       1.500  -5.215  -1.468  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.185  -2.971  -2.171  1.00  0.00           H  
HETATM   82  H28 UNL     1      -1.301  -0.571  -1.386  1.00  0.00           H  
HETATM   83  H29 UNL     1      -0.631  -1.022   0.757  1.00  0.00           H  
HETATM   84  H30 UNL     1      -1.036  -2.755   0.648  1.00  0.00           H  
HETATM   85  H31 UNL     1      -2.608  -1.368   1.959  1.00  0.00           H  
HETATM   86  H32 UNL     1      -3.467  -2.202   0.666  1.00  0.00           H  
HETATM   87  H33 UNL     1      -3.107  -0.014  -0.741  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.256   0.937   0.496  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.303   1.216   1.940  1.00  0.00           H  
HETATM   90  H36 UNL     1      -1.918   2.032  -1.602  1.00  0.00           H  
HETATM   91  H37 UNL     1      -2.735   4.172  -2.628  1.00  0.00           H  
HETATM   92  H38 UNL     1      -4.112   5.688  -1.304  1.00  0.00           H  
HETATM   93  H39 UNL     1      -4.690   5.097   1.025  1.00  0.00           H  
HETATM   94  H40 UNL     1      -3.868   3.040   1.998  1.00  0.00           H  
HETATM   95  H41 UNL     1      -5.275   0.066  -0.043  1.00  0.00           H  
HETATM   96  H42 UNL     1      -8.045   1.100   3.349  1.00  0.00           H  
HETATM   97  H43 UNL     1      -6.610   2.048   3.747  1.00  0.00           H  
HETATM   98  H44 UNL     1      -5.234   1.205   5.753  1.00  0.00           H  
HETATM   99  H45 UNL     1      -6.355  -2.692   7.025  1.00  0.00           H  
HETATM  100  H46 UNL     1      -2.159  -3.479  -1.824  1.00  0.00           H  
HETATM  101  H47 UNL     1      -3.348  -2.219  -1.526  1.00  0.00           H  
HETATM  102  H48 UNL     1      -1.171  -3.709  -3.990  1.00  0.00           H  
HETATM  103  H49 UNL     1      -1.317  -3.195  -6.415  1.00  0.00           H  
HETATM  104  H50 UNL     1      -2.600  -1.312  -7.203  1.00  0.00           H  
HETATM  105  H51 UNL     1      -3.774   0.120  -5.555  1.00  0.00           H  
HETATM  106  H52 UNL     1      -3.628  -0.374  -3.180  1.00  0.00           H  
HETATM  107  H53 UNL     1       2.228   2.424  -0.149  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4   58
CONECT    3   59   60   61
CONECT    4    5    5   54
CONECT    5    6
CONECT    6    7   53   53
CONECT    7    8   62   63
CONECT    8    9   10
CONECT    9   64   65   66
CONECT   10   11   11   12
CONECT   12   13   67
CONECT   13   14   22   68
CONECT   14   15   69   70
CONECT   15   16   71   72
CONECT   16   17   21
CONECT   17   18   73   74
CONECT   18   19   75   76
CONECT   19   20
CONECT   20   21   77   78
CONECT   21   79   80
CONECT   22   23   23   24
CONECT   24   25   81
CONECT   25   26   46   82
CONECT   26   27   83   84
CONECT   27   28   85   86
CONECT   28   29   36   87
CONECT   29   30   88   89
CONECT   30   31   31   35
CONECT   31   32   90
CONECT   32   33   33   91
CONECT   33   34   92
CONECT   34   35   35   93
CONECT   35   94
CONECT   36   37   95
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   41   96   97
CONECT   41   42   42   45
CONECT   42   43   98
CONECT   43   44   44
CONECT   44   45   99
CONECT   46   47  100  101
CONECT   47   48   48   52
CONECT   48   49  102
CONECT   49   50   50  103
CONECT   50   51  104
CONECT   51   52   52  105
CONECT   52  106
CONECT   53   54  107
END

HMDB0250387
     RDKit          3D
Cobicistat
107111  0  0  0  0  0  0  0  0999 V2000
    4.8292    7.3625    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241    5.9797    2.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    5.6810    2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892    4.9241    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727    4.3755    0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    3.4812   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    2.8076   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.3748   -1.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    0.7744   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    0.5702   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    1.0480   -2.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.8232   -1.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -1.6809   -1.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -3.0852   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -3.8559   -0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -4.0185    0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -4.6783    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -5.1411    2.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -6.1128    1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -6.2351    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842   -4.9551   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -1.3114   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.2145   -0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -2.0518   -1.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.7003   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -1.7432    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -1.4101    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733   -0.0581    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    1.0944    0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    2.3644    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    2.7251   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    3.8895   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    4.7534   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684    4.4306    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    3.2430    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    0.1640    0.7460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    0.4876    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    0.6233    3.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3806    0.6885    2.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9465    1.0292    3.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6701    0.0569    4.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045    0.2519    5.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925   -0.7093    6.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3913   -1.8244    6.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554   -1.5086    4.9097 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -2.3558   -1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961   -2.0748   -3.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -2.8597   -4.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -2.5893   -5.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510   -1.5139   -6.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.7226   -5.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -1.0112   -3.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9518    3.1538    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    4.1562    1.6285 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870    8.0474    2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    7.2712    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    7.7367    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    5.9364    3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462    5.6050    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576    4.6677    2.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    6.4343    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    3.1888   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.9946   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.0620    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    1.5401   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    0.1698   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -1.2324   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -1.2618   -3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740   -3.1612   -2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308   -3.6347   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -4.8971   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014   -3.3861   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484   -5.4838    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -3.9147    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -4.2687    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -5.5621    3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -6.8090    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -6.8280    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792   -4.5073   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005   -5.2148   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -2.9711   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -0.5710   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305   -1.0223    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -2.7551    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -1.3680    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -2.2021    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -0.0140   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    0.9372    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    1.2155    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    2.0325   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    4.1724   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123    5.6877   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    5.0973    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677    3.0400    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2749    0.0659   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0447    1.0998    3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6104    2.0477    3.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344    1.2052    5.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3553   -2.6921    7.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -3.4787   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -2.2191   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -3.7086   -3.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -3.1954   -6.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.3118   -7.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    0.1203   -5.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284   -0.3736   -3.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    2.4239   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
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 44 45  1  0
 25 46  1  0
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 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
  6 53  2  0
 53 54  1  0
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 21 16  1  0
 35 30  1  0
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  1 55  1  0
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  3 60  1  0
  3 61  1  0
  7 62  1  0
  7 63  1  0
  9 64  1  0
  9 65  1  0
  9 66  1  0
 12 67  1  0
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 15 71  1  0
 15 72  1  0
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 18 76  1  0
 20 77  1  0
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 21 80  1  0
 24 81  1  0
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 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 29 88  1  0
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 31 90  1  0
 32 91  1  0
 33 92  1  0
 34 93  1  0
 35 94  1  0
 36 95  1  0
 40 96  1  0
 40 97  1  0
 42 98  1  0
 44 99  1  0
 46100  1  0
 46101  1  0
 48102  1  0
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 50104  1  0
 51105  1  0
 52106  1  0
 53107  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[5-({hydroxy[(1,3-thiazol-5-yl)methoxy]methylidene}amino)-1,6-diphenylhexan-2-yl]-2-(N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-(C-hydroxycarbonimidoyl)amino)-4-(morpholin-4-yl)butanimidate	HMDB

Chemical Formula

C₄₀H₅₃N₇O₅S₂

Average Molecular Weight

776.03

Monoisotopic Molecular Weight

775.354960183

IUPAC Name

(1,3-thiazol-5-yl)methyl N-[5-(2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido)-1,6-diphenylhexan-2-yl]carbamate

Traditional Name

cobicistat

CAS Registry Number

Not Available

SMILES

CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1

InChI Identifier

InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)

InChI Key

ZCIGNRJZKPOIKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. N-carbamoyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-carbamoyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
2,4-disubstituted 1,3-thiazole
Fatty acyl
Benzenoid
Oxazinane
N-acyl-amine
Morpholine
Fatty amide
Monocyclic benzene moiety
Heteroaromatic compound
Carbamic acid ester
Thiazole
Azole
Urea
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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: HMDB0250387)

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	4.36	ALOGPS
logP	4.99	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.18	ChemAxon
pKa (Strongest Basic)	6.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.02 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	211.49 m³·mol⁻¹	ChemAxon
Polarizability	84.81 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]+	257.627	30932474
DeepCCS	[M-H]-	255.481	30932474
DeepCCS	[M-2H]-	288.719	30932474
DeepCCS	[M+Na]+	263.367	30932474
AllCCS	[M+H]+	273.5	32859911
AllCCS	[M+H-H2O]+	273.4	32859911
AllCCS	[M+NH4]+	273.5	32859911
AllCCS	[M+Na]+	273.5	32859911
AllCCS	[M-H]-	226.1	32859911
AllCCS	[M+Na-2H]-	230.3	32859911
AllCCS	[M+HCOO]-	234.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.8967 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2941.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	140.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	252.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	139.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	444.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	564.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	395.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1357.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	639.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1976.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	388.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	144.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	232.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cobicistat	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1	5872.2	Standard polar	33892256
Cobicistat	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1	4509.1	Standard non polar	33892256
Cobicistat	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)=CS1	5974.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cobicistat,1TMS,isomer #1	CC(C)C1=NC(CN(C)C(=O)N(C(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C)=CS1	5793.0	Semi standard non polar	33892256
Cobicistat,1TMS,isomer #1	CC(C)C1=NC(CN(C)C(=O)N(C(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C)=CS1	4860.4	Standard non polar	33892256
Cobicistat,1TMS,isomer #1	CC(C)C1=NC(CN(C)C(=O)N(C(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C)=CS1	7844.7	Standard polar	33892256
Cobicistat,1TMS,isomer #2	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)N(C(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C)=CS1	5954.2	Semi standard non polar	33892256
Cobicistat,1TMS,isomer #2	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)N(C(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C)=CS1	4906.7	Standard non polar	33892256
Cobicistat,1TMS,isomer #2	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)N(C(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C)=CS1	7933.9	Standard polar	33892256
Cobicistat,1TMS,isomer #3	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)CC2=CC=CC=C2)=CS1	5901.0	Semi standard non polar	33892256
Cobicistat,1TMS,isomer #3	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)CC2=CC=CC=C2)=CS1	4946.1	Standard non polar	33892256
Cobicistat,1TMS,isomer #3	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C)CC2=CC=CC=C2)=CS1	7963.1	Standard polar	33892256
Cobicistat,1TBDMS,isomer #1	CC(C)C1=NC(CN(C)C(=O)N(C(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CS1	6000.0	Semi standard non polar	33892256
Cobicistat,1TBDMS,isomer #1	CC(C)C1=NC(CN(C)C(=O)N(C(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CS1	4962.8	Standard non polar	33892256
Cobicistat,1TBDMS,isomer #1	CC(C)C1=NC(CN(C)C(=O)N(C(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CS1	7777.5	Standard polar	33892256
Cobicistat,1TBDMS,isomer #2	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)N(C(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CS1	6138.2	Semi standard non polar	33892256
Cobicistat,1TBDMS,isomer #2	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)N(C(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CS1	5025.1	Standard non polar	33892256
Cobicistat,1TBDMS,isomer #2	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)N(C(CCC(CC2=CC=CC=C2)NC(=O)OCC2=CN=CS2)CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CS1	7863.1	Standard polar	33892256
Cobicistat,1TBDMS,isomer #3	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C2)=CS1	6096.9	Semi standard non polar	33892256
Cobicistat,1TBDMS,isomer #3	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C2)=CS1	5068.9	Standard non polar	33892256
Cobicistat,1TBDMS,isomer #3	CC(C)C1=NC(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(CC2=CC=CC=C2)N(C(=O)OCC2=CN=CS2)[Si](C)(C)C(C)(C)C)CC2=CC=CC=C2)=CS1	7888.6	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 - Cobicistat 10V, Positive-QTOF	splash10-004i-0000000900-0084a04180bdb48d4a4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cobicistat 20V, Positive-QTOF	splash10-002f-2900101200-51a8a0fd87b800215741	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cobicistat 40V, Positive-QTOF	splash10-0fic-0920001200-e0fe0ffc1bd399fc9871	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cobicistat 10V, Negative-QTOF	splash10-00di-0200000900-45444e39dee19491fd77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cobicistat 20V, Negative-QTOF	splash10-00dl-9300043400-c3b7ad5061e5171ce733	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cobicistat 40V, Negative-QTOF	splash10-05o0-8900021100-122b9492c9fa8bad88cd	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

28538442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cobicistat

METLIN ID

Not Available

PubChem Compound

24950485

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 Cobicistat (HMDB0250387)

MOL for HMDB0250387 (Cobicistat)

3D MOL for HMDB0250387 (Cobicistat)

3D SDF for HMDB0250387 (Cobicistat)

3D-SDF for HMDB0250387 (Cobicistat)

PDB for HMDB0250387 (Cobicistat)

3D PDB for HMDB0250387 (Cobicistat)

SMILES for HMDB0250387 (Cobicistat)

INCHI for HMDB0250387 (Cobicistat)

Structure for HMDB0250387 (Cobicistat)

3D Structure for HMDB0250387 (Cobicistat)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra