Spaces:
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| ,name,smiles,logPexp_initial,new_logPexp_reviewed | |
| SAMPL9-1,Albendazole,CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC ,3.76,3.76 | |
| SAMPL9-2,Alprenolol,CC(C)NCC(O)COc1ccccc1CC=C ,2.40,2.40 | |
| SAMPL9-3,Amitriptyline,CN(C)CCC=C2c1ccccc1CCc3ccccc23 ,5.51,5.51 | |
| SAMPL9-4,Bifonazole,c1ccc(cc1)C(c2ccc(cc2)c3ccccc3)n4ccnc4 ,5.47,5.47 | |
| SAMPL9-5,Chlorpheniramine maleate salt,CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2,3.61,3.61 | |
| SAMPL9-6,Epinephrine,CNC[C@H](O)c1ccc(O)c(O)c1,-1.23,-1.23 | |
| SAMPL9-7,Fluphenazine dihydrochloride,OCCN4CCN(CCCN2c1ccccc1Sc3ccc(cc23)C(F)(F)F)CC4 ,4.37,4.37 | |
| SAMPL9-8,Glyburide,COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,2.79,2.79 | |
| SAMPL9-9,Imipramine hydrochloride,CN(C)CCCN2c1ccccc1CCc3ccccc23,5.05,5.05 | |
| SAMPL9-10,Ketoprofen,CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2,2.47,2.47 | |
| SAMPL9-11,Nalidixic acid,CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12,0.36,1.46 | |
| SAMPL9-12,Paracetamol,CC(=O)Nc1ccc(O)cc1,-2.50,-1.59 | |
| SAMPL9-13,Pindolol,CC(C)NCC(O)COc1cccc2[nH]ccc12,1.41,0.36 | |
| SAMPL9-14,Quinine,COc4ccc3nccc(C(O)C1CC2CCN1CC2C=C)c3c4,3.77,1.41 | |
| SAMPL9-15,Sulfamethazine,Cc2cc(C)nc(NS(=O)(=O)c1ccc(N)cc1)n2 ,-1.22,-0.74 | |
| SAMPL9-16,Trazodone hydrochloride,Clc1cccc(c1)N4CCN(CCCn3nc2ccccn2c3=O)CC4,5.53,3.77 |