Add valid_data.csv

valid_data.csv

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+smiles,iupac,calc,expt
+Cc1cccnc1,3-methylpyridine,-3.221,-4.77
+CCCCCCC,heptane,2.925,2.67
+CCNc1nc(nc(n1)SC)NC(C)C,"2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine",-10.552,-7.65
+CC(C)CCOC=O,isopentyl formate,-3.414,-2.13
+C1CNCCN1,piperazine,-8.481,-7.4
+CC/C=C\C,pent-2-ene,2.374,1.31
+CS,methanethiol,-0.273,-1.2
+CC(C)I,2-iodopropane,-0.492,-0.46
+c1c(c(=O)[nH]c(=O)[nH]1)F,5-fluorouracil,-16.371,-16.92
+C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O,ibuprofen,-10.857,-7.0
+c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl,"1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene",-0.822,-3.17
+CCNCC,N-ethylethanamine,-2.986,-4.07
+c1ccc(c(c1)N)[N+](=O)[O-],2-nitroaniline,-7.66,-7.37
+c1cc(ccc1Br)Br,"1,4-dibromobenzene",-1.091,-2.3
+COC,methoxymethane,-0.853,-1.91
+Cc1ccccc1O,o-cresol,-5.076,-5.9
+CC(=O)OCCOC(=O)C,2-acetoxyethyl acetate,-8.292,-6.34
+CCc1cccc(c1)O,3-ethylphenol,-5.272,-6.25
+c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl,"2,7-dichlorodibenzo-p-dioxin",-3.321,-3.67
+c1cc2ccc3cccc4c3c2c(c1)cc4,pyrene,-6.79,-4.52
+CCCCCCCCCCO,decan-1-ol,-2.446,-3.64
+CCCCC(=O)C,hexan-2-one,-3.006,-3.28
+CCCCCC1CCCC1,pentylcyclopentane,2.381,2.55
+c1c(c(=O)[nH]c(=O)[nH]1)Br,5-bromouracil,-17.298,-18.17
+c1ccc(cc1)OC=O,phenyl formate,-5.442,-3.82
+CC(=O)Oc1ccccc1C(=O)O,acetylsalicylic acid,-9.399,-9.94
+c1ccc2c(c1)cccn2,quinoline,-4.989,-5.72
+NN,hydrazine,-6.508,-9.3
+CCCCC(=O)O,pentanoic acid,-9.053,-6.16
+CN(C)C=O,"N,N-dimethylformamide",-6.932,-7.81
+COC=O,methyl formate,-4.028,-2.78
+c1c(c(cc(c1Cl)Cl)Cl)Cl,"1,2,4,5-tetrachlorobenzene",0.035,-1.34
+CC(=O)OC,methyl acetate,-3.83,-3.13
+C/C=C/C=O,but-2-enal,-3.341,-4.22
+Cc1cc(cc(c1)O)C,"3,5-dimethylphenol",-5.444,-6.27
+c1ccc(cc1)C(=O)N,benzamide,-10.412,-11.0
+CC=C(C)C,2-methylbut-2-ene,2.272,1.31
+C[C@H]1CC[C@@H](O1)C,"2,5-dimethyltetrahydrofuran",-1.787,-2.92
+CCCNCCC,N-propylpropan-1-amine,-2.233,-3.65
+CN(C)CCOC(c1ccccc1)c2ccccc2,[2-benzhydryloxyethyl]-dimethyl-amine,-7.873,-9.34
+CCCO,propan-1-ol,-3.33,-4.85
+CC(=O)c1cccnc1,1-(3-pyridyl)ethanone,-7.844,-8.26
+c1cc(ccc1[N+](=O)[O-])O,4-nitrophenol,-8.472,-10.64
+COc1ccccc1,anisole,-2.318,-2.45
+CC(C)OC(=O)C,isopropyl acetate,-3.371,-2.64
+CC[C@H](C)c1ccccc1,sec-butylbenzene,-0.22,-0.45
+C1CCCCC1,cyclohexane,1.503,1.23
+C=C,ethylene,2.328,1.28
+Cc1ccc(c(c1)C)O,"2,4-dimethylphenol",-4.98,-6.01
+CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane,-7.024,-6.5
+c1cc(c(c(c1Cl)Cl)Cl)Cl,"1,2,3,4-tetrachlorobenzene",-0.304,-1.34
+CC(C)CBr,1-bromo-2-methyl-propane,0.756,-0.03
+Cn1ccnc1,1-methylimidazole,-6.282,-8.41
+CF,fluoromethane,0.881,-0.22
+c1ccc(cc1)Br,bromobenzene,-0.947,-1.46
+CCOC(=O)c1ccccc1,ethyl benzoate,-4.597,-3.64
+CCC=O,propanal,-3.148,-3.43
+C(F)(F)(F)Br,bromo-trifluoro-methane,1.564,1.79
+CCCCC(=O)OCC,ethyl pentanoate,-3.11,-2.49
+C=CCCl,3-chloroprop-1-ene,0.944,-0.57
+CCCCCCCI,1-iodoheptane,0.228,0.27
+CC(C)C,isobutane,2.535,2.3
+CC(=O)NC,N-methylacetamide,-8.276,-10.0
+Cc1cccs1,2-methylthiophene,-0.3,-1.38