diff options
Diffstat (limited to 'cv/data/csv/RAT_joelib.csv')
| -rw-r--r-- | cv/data/csv/RAT_joelib.csv | 1024 |
1 files changed, 512 insertions, 512 deletions
diff --git a/cv/data/csv/RAT_joelib.csv b/cv/data/csv/RAT_joelib.csv index 74ffc41..bf35805 100644 --- a/cv/data/csv/RAT_joelib.csv +++ b/cv/data/csv/RAT_joelib.csv @@ -1,512 +1,512 @@ -SMILES,RotatableBonds,ZagrebIndex1,FractionRotatableBonds,NumberOfBonds,HeteroCycles,MolecularWeight,PolarSurfaceArea,KierShape1,MolarRefractivity,HBD1,KierShape2,KierShape3,GraphShapeCoefficient,NumberOfAtoms,HeavyBonds,AromaticBonds,HBA1,AcidicGroups,HBA2,LogP -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,50.0,0.0,11.0,0.0,120.109996795654,0.0,6.69421487603306,43.948,0.0,2.93877551020408,1.38271604938272,4.0,10.0,11.0,11.0,0.0,0.0,0.0,2.8398 -InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,3.0,86.0,0.166666666666667,18.0,2.0,246.182996749878,132.68,13.4320987654321,64.0358,1.0,5.76,3.48444444444444,9.0,17.0,18.0,10.0,5.0,0.0,5.0,3.4424 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-InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,1.0,138.0,0.037037037037037,27.0,3.0,300.180992126465,74.97,15.2702331961591,79.0695,0.0,5.5,2.08284023668639,8.0,23.0,27.0,11.0,5.0,0.0,6.0,2.2765 -InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,12.0,0.0,3.0,0.0,162.820997238159,0.0,4.0,24.421,0.0,1.33333333333333,0.0,1.0,4.0,3.0,0.0,0.0,0.0,0.0,2.1425 -InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,2.0,82.0,0.117647058823529,17.0,2.0,216.115996360779,151.13,12.4567474048443,51.1718,4.0,5.10416666666667,3.02972651605232,7.0,16.0,17.0,11.0,5.0,0.0,4.0,0.3882 -InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,2.0,28.0,0.333333333333333,6.0,0.0,115.003998756409,45.34,7.0,27.5485,0.0,2.34375,2.66666666666667,3.0,7.0,6.0,0.0,3.0,0.0,3.0,1.1021 -InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,12.0,0.0,3.0,0.0,118.369997024536,0.0,4.0,21.347,0.0,1.33333333333333,0.0,1.0,4.0,3.0,0.0,0.0,0.0,0.0,1.9864 -InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,10.0,52.0,0.769230769230769,13.0,0.0,176.133996009827,32.67,14.0,61.035,0.0,11.0769230769231,11.0,11.0,14.0,13.0,0.0,3.0,0.0,3.0,3.7403 -InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,4.0,142.0,0.148148148148148,27.0,3.0,316.187993049622,142.55,17.4156378600823,77.0717,4.0,5.75,2.07428571428571,8.0,24.0,27.0,0.0,8.0,0.0,8.0,-0.7562 -InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,1.0,34.0,0.125,8.0,1.0,124.123999595642,57.97,6.125,32.4732,0.0,3.11111111111111,1.8,4.0,8.0,8.0,0.0,4.0,0.0,4.0,0.6545 -InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,60.0,0.0,12.0,0.0,284.783992767334,0.0,10.0833333333333,57.846,0.0,3.39506172839506,1.5625,4.0,12.0,12.0,0.0,0.0,0.0,0.0,3.6444 -InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,11.0,334.0,0.169230769230769,65.0,0.0,876.667987823486,415.74,49.4343195266272,208.9188,4.0,19.076893502499,11.0048209366391,26.0,60.0,65.0,24.0,18.0,4.0,22.0,5.7676 -InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,26.0,0.0,6.0,1.0,76.0579986572266,28.68,4.16666666666667,23.3247,1.0,1.63265306122449,0.979591836734694,2.0,6.0,6.0,5.0,1.0,0.0,1.0,0.7181 -InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,3.0,24.0,0.5,6.0,0.0,92.0569982528687,32.67,7.0,28.716,0.0,4.16666666666667,2.66666666666667,3.0,7.0,6.0,0.0,3.0,0.0,3.0,1.0096 -InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,22.0,0.0,5.0,0.0,165.833995819092,0.0,6.0,30.438,0.0,2.22222222222222,3.0,2.0,6.0,5.0,0.0,0.0,0.0,0.0,3.0682 -InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,10.0,296.0,0.169491525423729,59.0,0.0,756.625988006592,249.09,43.575409365125,197.6645,1.0,18.092665067542,10.9936224489796,28.0,54.0,59.0,30.0,12.0,2.0,14.0,9.9246 -InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,2.0,56.0,0.166666666666667,12.0,1.0,160.083995819092,44.76,10.0833333333333,41.265,0.0,4.296875,3.515625,5.0,12.0,12.0,0.0,4.0,0.0,4.0,1.047 -InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,42.0,0.0,9.0,0.0,110.094997406006,26.02,7.11111111111111,40.3284,1.0,2.72222222222222,1.70414201183432,4.0,9.0,9.0,6.0,1.0,0.0,1.0,1.8856 -InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,6.0,42.0,0.6,10.0,0.0,152.06499671936,93.36,11.0,37.5464,3.0,6.69421487603306,5.28925619834711,6.0,11.0,10.0,0.0,6.0,0.0,6.0,-1.6847 -InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,2.0,14.0,0.5,4.0,0.0,110.926997184753,9.23,5.0,22.525,0.0,4.0,4.0,3.0,5.0,4.0,0.0,1.0,0.0,1.0,1.3956 -InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,5.0,42.0,0.5,10.0,0.0,150.072997093201,85.49,11.0,40.1916,2.0,6.69421487603306,4.44444444444444,6.0,11.0,10.0,0.0,6.0,0.0,6.0,-0.104 -InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,2.0,122.0,0.0833333333333333,24.0,0.0,959.17098903656,9.23,19.3263888888889,129.958,0.0,7.08692476260044,3.25443786982249,9.0,23.0,24.0,12.0,1.0,0.0,1.0,11.1039 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