path: root/cv/data/csv/LOAEL_topological.csv

SMILES,ATSc4,Kier3,khs.sOH,khs.dsssP,MDEO-11,VP-5,VP-6,TopoPSA,ATSc1,VPC-4,ATSm1,ATSc3,ATSm2
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InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,0.277015149593353,5.99728393554688,0.0,0.0,0.0,1.60073208808899,0.746604859828949,,0.740772068500519,1.03859579563141,37.5306053161621,-0.152308851480484,32.9411239624023
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InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,0.0330466330051422,4.73338222503662,1.0,0.0,0.0,1.82313895225525,1.1090407371521,,0.268169939517975,3.23851037025452,30.5671863555908,-0.0216099880635738,25.4747428894043
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InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,0.091221734881401,4.4963264465332,1.0,0.0,0.0,1.34212267398834,0.743900299072266,60.1699981689453,0.418490797281265,1.87243902683258,30.3416557312012,-0.0349109284579754,25.1389274597168
InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,0.0854881331324577,5.79561042785645,0.0,0.0,0.0,2.28256034851074,1.07736527919769,59.3199996948242,0.558789670467377,2.40368151664734,46.1089019775391,-0.000114276852400508,35.7301216125488
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InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,-0.0679980739951134,4.88888883590698,1.0,0.0,0.0,0.538180232048035,0.276656687259674,41.8199996948242,0.300720065832138,0.483002573251724,23.6216793060303,0.169149279594421,17.2803840637207
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