Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 21:10:34 UTC

Update Date

2021-09-24 21:10:34 UTC

HMDB ID

HMDB0304895

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tezacaftor

Description

Tezacaftor belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review very few articles have been published on Tezacaftor.

Structure

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


  Mrv1652310201622412D          

 37 41  0  0  1  0            999 V2000
    6.0065   -3.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060   -3.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577    0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931   -1.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180   -1.1484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4350   -1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440   -2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3089   -0.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    1.2272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.9279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.1179    0.0000 F   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  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 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
 16 19  1  1  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END

HMDB0304895
     RDKit          3D
Tezacaftor
 64 68  0  0  0  0  0  0  0  0999 V2000
   -5.1523   -2.2813   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -1.4817   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -2.6093    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501   -0.7605    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9620   -1.7100    0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.7470   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -1.4287   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -0.5197   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -0.6664   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.4375   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.3251   -0.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -0.8238   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -1.7914   -1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -1.2415   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.4541   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    0.8785   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    1.5485   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7523    0.8808    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338   -0.4811    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372   -1.1165    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383   -0.9380    1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436    0.0470    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2104   -0.1567    0.0317 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7016    0.1513    2.2573 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629    1.2641    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -2.6792   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7028   -2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    1.6634   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    2.7945   -0.8053 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    1.7808   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    0.6943   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    0.5666   -0.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    1.6484   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    2.4387    0.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4951    3.0664    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    3.6125    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    4.3387    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462   -3.1240   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.6794   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -2.8051   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003   -3.0374    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -2.0820    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -3.3552    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728   -0.0915   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6433   -0.3464    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005   -1.2031    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -2.5027    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.6601   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    1.1738   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    1.4941   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608    2.6174   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   -2.1784    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -3.3223   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659   -3.2259   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -1.4815   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -1.5430   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    2.7383   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    2.4214   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    1.3952   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947    1.8995    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    3.8685    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    4.2977   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442    3.1556   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311    4.0293    1.5915 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  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 14 26  1  0
 26 27  1  0
 10 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 32  6  1  0
 31  8  1  0
 27 14  1  0
 20 15  1  0
 25 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 16 50  1  0
 17 51  1  0
 20 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 30 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  1
 35 61  1  0
 36 62  1  0
 36 63  1  0
 37 64  1  0
M  END


  Mrv1652310201622412D          

 37 41  0  0  1  0            999 V2000
    6.0065   -3.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060   -3.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0933   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6577    0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931   -1.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180   -1.1484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4350   -1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440   -2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3089   -0.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    1.2272    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.9279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    1.1179    0.0000 F   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  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 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
 16 19  1  1  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304895

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CO)C1=CC2=CC(NC(=O)C3(CC3)C3=CC=C4OC(F)(F)OC4=C3)=C(F)C=C2N1C[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1

> <INCHI_KEY>
MJUVRTYWUMPBTR-MRXNPFEDSA-N

> <FORMULA>
C26H27F3N2O6

> <MOLECULAR_WEIGHT>
520.505

> <EXACT_MASS>
520.182121086

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.79260830814968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
4.025537837

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.896975613908356

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.538956671083309

> <JCHEM_PKA_STRONGEST_BASIC>
-2.764811990948031

> <JCHEM_POLAR_SURFACE_AREA>
113.18

> <JCHEM_REFRACTIVITY>
125.5255

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl}cyclopropane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304895
     RDKit          3D
Tezacaftor
 64 68  0  0  0  0  0  0  0  0999 V2000
   -5.1523   -2.2813   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -1.4817   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -2.6093    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501   -0.7605    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9620   -1.7100    0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.7470   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -1.4287   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -0.5197   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -0.6664   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.4375   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.3251   -0.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -0.8238   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -1.7914   -1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -1.2415   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.4541   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    0.8785   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    1.5485   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7523    0.8808    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338   -0.4811    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372   -1.1165    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383   -0.9380    1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436    0.0470    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2104   -0.1567    0.0317 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7016    0.1513    2.2573 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629    1.2641    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -2.6792   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7028   -2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    1.6634   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    2.7945   -0.8053 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    1.7808   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    0.6943   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    0.5666   -0.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    1.6484   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    2.4387    0.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4951    3.0664    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    3.6125    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    4.3387    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462   -3.1240   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.6794   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -2.8051   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003   -3.0374    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -2.0820    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -3.3552    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728   -0.0915   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6433   -0.3464    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005   -1.2031    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -2.5027    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.6601   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    1.1738   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    1.4941   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608    2.6174   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   -2.1784    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -3.3223   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659   -3.2259   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -1.4815   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -1.5430   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    2.7383   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    2.4214   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    1.3952   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947    1.8995    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    3.8685    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    4.2977   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442    3.1556   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311    4.0293    1.5915 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  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 14 26  1  0
 26 27  1  0
 10 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 32  6  1  0
 31  8  1  0
 27 14  1  0
 20 15  1  0
 25 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 16 50  1  0
 17 51  1  0
 20 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 30 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  1
 35 61  1  0
 36 62  1  0
 36 63  1  0
 37 64  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      11.212  -7.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.945  -5.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.428  -6.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.461  -5.500   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.451  -6.680   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.677  -4.251   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.293  -3.576   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.508  -2.051   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.518  -0.871   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.044   0.576   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.561   0.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.551  -0.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.024  -1.783   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      11.747  -3.143   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      13.272  -3.357   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.220  -2.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.745  -2.358   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.322  -3.786   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.643  -0.716   0.000  0.00  0.00           O+0
HETATM   20  F   UNK     0      11.088   2.291   0.000  0.00  0.00           F+0
HETATM   21  N   UNK     0       8.054   1.756   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.581   3.203   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.098   3.471   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.065   5.830   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.581   5.563   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   36  F   UNK     0      -0.121   3.599   0.000  0.00  0.00           F+0
HETATM   37  F   UNK     0      -0.121   2.087   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   11                                                            
CONECT   21   10   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24   26                                                       
CONECT   26   25   24                                                       
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34   30                                                       
CONECT   36   34                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0304895
HETATM    1  C1  UNL     1      -5.152  -2.281  -1.273  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.774  -1.482  -0.023  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.518  -2.609   1.030  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.950  -0.761   0.548  1.00  0.00           C  
HETATM    5  O1  UNL     1      -6.962  -1.710   0.908  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.525  -0.747  -0.167  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.298  -1.429  -0.117  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.291  -0.520  -0.278  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.105  -0.666  -0.310  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.907   0.438  -0.488  1.00  0.00           C  
HETATM   11  N1  UNL     1       2.351   0.325  -0.474  1.00  0.00           N  
HETATM   12  C10 UNL     1       3.017  -0.824  -0.843  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.213  -1.791  -1.250  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.413  -1.242  -0.904  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.527  -0.454  -0.337  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.657   0.878  -0.521  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.773   1.548  -0.004  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.752   0.881   0.693  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.634  -0.481   0.892  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.537  -1.117   0.381  1.00  0.00           C  
HETATM   21  O3  UNL     1       8.738  -0.938   1.620  1.00  0.00           O  
HETATM   22  C18 UNL     1       9.744   0.047   1.302  1.00  0.00           C  
HETATM   23  F1  UNL     1      10.210  -0.157   0.032  1.00  0.00           F  
HETATM   24  F2  UNL     1      10.702   0.151   2.257  1.00  0.00           F  
HETATM   25  O4  UNL     1       8.963   1.264   1.314  1.00  0.00           O  
HETATM   26  C19 UNL     1       4.685  -2.679  -1.256  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.810  -1.703  -2.346  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.304   1.663  -0.629  1.00  0.00           C  
HETATM   29  F3  UNL     1       1.066   2.795  -0.805  1.00  0.00           F  
HETATM   30  C22 UNL     1      -1.093   1.781  -0.597  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.905   0.694  -0.423  1.00  0.00           C  
HETATM   32  N2  UNL     1      -3.252   0.567  -0.360  1.00  0.00           N  
HETATM   33  C24 UNL     1      -4.154   1.648  -0.547  1.00  0.00           C  
HETATM   34  C25 UNL     1      -4.579   2.439   0.627  1.00  0.00           C  
HETATM   35  O5  UNL     1      -3.495   3.066   1.285  1.00  0.00           O  
HETATM   36  C26 UNL     1      -5.492   3.612   0.172  1.00  0.00           C  
HETATM   37  O6  UNL     1      -5.935   4.339   1.265  1.00  0.00           O  
HETATM   38  H1  UNL     1      -5.846  -3.124  -0.990  1.00  0.00           H  
HETATM   39  H2  UNL     1      -5.637  -1.679  -2.043  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.224  -2.805  -1.608  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.500  -3.037   1.343  1.00  0.00           H  
HETATM   42  H5  UNL     1      -4.065  -2.082   1.893  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.823  -3.355   0.668  1.00  0.00           H  
HETATM   44  H7  UNL     1      -6.473  -0.092  -0.143  1.00  0.00           H  
HETATM   45  H8  UNL     1      -5.643  -0.346   1.514  1.00  0.00           H  
HETATM   46  H9  UNL     1      -7.800  -1.203   1.006  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.133  -2.503   0.024  1.00  0.00           H  
HETATM   48  H11 UNL     1       0.480  -1.660  -0.165  1.00  0.00           H  
HETATM   49  H12 UNL     1       2.863   1.174  -0.160  1.00  0.00           H  
HETATM   50  H13 UNL     1       4.961   1.494  -1.060  1.00  0.00           H  
HETATM   51  H14 UNL     1       6.861   2.617  -0.163  1.00  0.00           H  
HETATM   52  H15 UNL     1       6.414  -2.178   0.531  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.762  -3.322  -1.257  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.566  -3.226  -0.902  1.00  0.00           H  
HETATM   55  H18 UNL     1       5.830  -1.482  -2.695  1.00  0.00           H  
HETATM   56  H19 UNL     1       4.056  -1.543  -3.120  1.00  0.00           H  
HETATM   57  H20 UNL     1      -1.536   2.738  -0.713  1.00  0.00           H  
HETATM   58  H21 UNL     1      -3.657   2.421  -1.262  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.064   1.395  -1.157  1.00  0.00           H  
HETATM   60  H23 UNL     1      -5.195   1.900   1.366  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.807   3.868   1.779  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.947   4.298  -0.507  1.00  0.00           H  
HETATM   63  H26 UNL     1      -6.344   3.156  -0.351  1.00  0.00           H  
HETATM   64  H27 UNL     1      -6.831   4.029   1.591  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4    6
CONECT    3   41   42   43
CONECT    4    5   44   45
CONECT    5   46
CONECT    6    7    7   32
CONECT    7    8   47
CONECT    8    9    9   31
CONECT    9   10   48
CONECT   10   11   28   28
CONECT   11   12   49
CONECT   12   13   13   14
CONECT   14   15   26   27
CONECT   15   16   16   20
CONECT   16   17   50
CONECT   17   18   18   51
CONECT   18   19   25
CONECT   19   20   20   21
CONECT   20   52
CONECT   21   22
CONECT   22   23   24   25
CONECT   26   27   53   54
CONECT   27   55   56
CONECT   28   29   30
CONECT   30   31   31   57
CONECT   31   32
CONECT   32   33
CONECT   33   34   58   59
CONECT   34   35   36   60
CONECT   35   61
CONECT   36   37   62   63
CONECT   37   64
END

HMDB0304895
     RDKit          3D
Tezacaftor
 64 68  0  0  0  0  0  0  0  0999 V2000
   -5.1523   -2.2813   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -1.4817   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -2.6093    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501   -0.7605    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9620   -1.7100    0.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248   -0.7470   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -1.4287   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907   -0.5197   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -0.6664   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.4375   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.3251   -0.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175   -0.8238   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -1.7914   -1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -1.2415   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -0.4541   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6566    0.8785   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7730    1.5485   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7523    0.8808    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338   -0.4811    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372   -1.1165    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7383   -0.9380    1.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436    0.0470    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2104   -0.1567    0.0317 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7016    0.1513    2.2573 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629    1.2641    1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -2.6792   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7028   -2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    1.6634   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    2.7945   -0.8053 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    1.7808   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    0.6943   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    0.5666   -0.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    1.6484   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5785    2.4387    0.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4951    3.0664    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925    3.6125    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351    4.3387    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8462   -3.1240   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371   -1.6794   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -2.8051   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003   -3.0374    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -2.0820    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -3.3552    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728   -0.0915   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6433   -0.3464    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005   -1.2031    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -2.5027    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.6601   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    1.1738   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    1.4941   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608    2.6174   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   -2.1784    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -3.3223   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659   -3.2259   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -1.4815   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -1.5430   -3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    2.7383   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    2.4214   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    1.3952   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947    1.8995    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    3.8685    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465    4.2977   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442    3.1556   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8311    4.0293    1.5915 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  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 14 26  1  0
 26 27  1  0
 10 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 32  6  1  0
 31  8  1  0
 27 14  1  0
 20 15  1  0
 25 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  9 48  1  0
 11 49  1  0
 16 50  1  0
 17 51  1  0
 20 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 30 57  1  0
 33 58  1  0
 33 59  1  0
 34 60  1  1
 35 61  1  0
 36 62  1  0
 36 63  1  0
 37 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
VX-661TEZACAFTOR	ChEMBL

Chemical Formula

C₂₆H₂₇F₃N₂O₆

Average Molecular Weight

520.505

Monoisotopic Molecular Weight

520.182121086

IUPAC Name

1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl}cyclopropane-1-carboxamide

Traditional Name

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-{1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl}cyclopropane-1-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)(CO)C1=CC2=CC(NC(=O)C3(CC3)C3=CC=C4OC(F)(F)OC4=C3)=C(F)C=C2N1C[C@@H](O)CO

InChI Identifier

InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1

InChI Key

MJUVRTYWUMPBTR-MRXNPFEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Indole
Benzodioxole
N-arylamide
Cyclopropanecarboxylic acid or derivatives
Substituted pyrrole
Aryl fluoride
Benzenoid
Aryl halide
Heteroaromatic compound
Pyrrole
1,2-diol
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Azacycle
Oxacycle
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	2.97	ALOGPS
logP	4.03	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.18 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.53 m³·mol⁻¹	ChemAxon
Polarizability	51.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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
AllCCS	[M+H]+	218.389	32859911
AllCCS	[M+H-H2O]+	216.751	32859911
AllCCS	[M+Na]+	220.298	32859911
AllCCS	[M+NH4]+	219.876	32859911
AllCCS	[M-H]-	213.263	32859911
AllCCS	[M+Na-2H]-	213.751	32859911
AllCCS	[M+HCOO]-	214.445	32859911
DeepCCS	[M+H]+	223.876	30932474
DeepCCS	[M-H]-	221.48	30932474
DeepCCS	[M-2H]-	254.365	30932474
DeepCCS	[M+Na]+	229.788	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tezacaftor,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C1=CC2=CC(N(C(=O)C3(C4=CC=C5OC(F)(F)OC5=C4)CC3)[Si](C)(C)C)=C(F)C=C2N1C[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3528.2	Semi standard non polar	33892256
Tezacaftor,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C1=CC2=CC(N(C(=O)C3(C4=CC=C5OC(F)(F)OC5=C4)CC3)[Si](C)(C)C)=C(F)C=C2N1C[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3497.0	Standard non polar	33892256
Tezacaftor,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C1=CC2=CC(N(C(=O)C3(C4=CC=C5OC(F)(F)OC5=C4)CC3)[Si](C)(C)C)=C(F)C=C2N1C[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	3836.0	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 - Tezacaftor 10V, Positive-QTOF	splash10-0fk9-0020290000-1d6e81e978eafd24c9a3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezacaftor 20V, Positive-QTOF	splash10-004i-1190740000-a5154c363b31d24acf3d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezacaftor 40V, Positive-QTOF	splash10-005a-3960100000-1bd822f2ec29a6404c61	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezacaftor 10V, Negative-QTOF	splash10-014i-0010390000-82b6f754fa35ab1448db	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezacaftor 20V, Negative-QTOF	splash10-00kb-0110920000-72c3ab47dee12a68f5ab	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezacaftor 40V, Negative-QTOF	splash10-0006-7490100000-927cc4ccf2298c863759	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezacaftor 10V, Positive-QTOF	splash10-00di-0000090000-f43f3fc3313259329f57	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezacaftor 20V, Positive-QTOF	splash10-00dj-0410190000-75f2692d4d9bbd0f8f62	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezacaftor 40V, Positive-QTOF	splash10-0002-1930440000-9f179f228d9153f3be3b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezacaftor 10V, Negative-QTOF	splash10-014i-0000290000-083a6e761674e24a4a26	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezacaftor 20V, Negative-QTOF	splash10-014i-2000970000-d305dbdede3c9521a890	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tezacaftor 40V, Negative-QTOF	splash10-000b-1524900000-74aaa5084a6835636040	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11712

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28637762

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46199646

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

Not Available

Showing metabocard for Tezacaftor (HMDB0304895)

MOL for HMDB0304895 (Tezacaftor)

3D MOL for HMDB0304895 (Tezacaftor)

3D SDF for HMDB0304895 (Tezacaftor)

3D-SDF for HMDB0304895 (Tezacaftor)

PDB for HMDB0304895 (Tezacaftor)

3D PDB for HMDB0304895 (Tezacaftor)

SMILES for HMDB0304895 (Tezacaftor)

INCHI for HMDB0304895 (Tezacaftor)

Structure for HMDB0304895 (Tezacaftor)

3D Structure for HMDB0304895 (Tezacaftor)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra