diff options
Diffstat (limited to '5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_inchi.csv')
| -rw-r--r-- | 5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_inchi.csv | 402 |
1 files changed, 0 insertions, 402 deletions
diff --git a/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_inchi.csv b/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_inchi.csv deleted file mode 100644 index 9479aa9..0000000 --- a/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_inchi.csv +++ /dev/null @@ -1,402 +0,0 @@ -SMILES,pTD50 -InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3, 2.74658538531947 -InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3, 5.72195805859604 -InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2, 5.38516059392693 -InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3, 3.06558677255154 -InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3, 5.63028909694773 -InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29, 4.55700925059396 -InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2, 2.90242813984319 -InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29, 1.59541928792862 -InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2, 4.76428860373729 -InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3, 2.1144421091265 -InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3, 2.21257860372047 -InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29, 3.99551746582789 3.98833888120076 -InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3, 0.93733929490378 -InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2, 5.80046781149983 -InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2, 1.99200828267475 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2.74591749883538 -InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29, 4.13967505516875 -InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29, 1.56545602552617 -InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29, 3.00663546058671 -InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2, 4.03489391615874 -InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2, 3.33734762771756 -InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3, 4.82639600227594 -InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2, 3.18090165460807 -InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29, 4.49846093276683 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