id,name,smiles,logPtol/w,Set,Total Molweight,H-Acceptors,H-Donors,Rotatable Bonds,Reference
1,Furfural,O=Cc1ccco1,0.61,training,96.0848,2,0,1,50
2,Phenol,Oc1ccccc1,0.16,training,94.1126,1,1,0,"24, 28, 50"
3,2-Isopropyl phenol,CC(C)c1ccccc1O,2.1,training,136.193,1,1,1,50
4,m-Cresol,Cc1cccc(O)c1,0.8,test,108.14,1,1,0,"28, 50"
5,Catechol,Oc1ccccc1O,-1.25,training,110.112,2,2,0,"28, 50"
6,4-Methylcatechol,Cc1ccc(O)c(O)c1,-0.71,test,124.139,2,2,0,50
7,Resorcinol,Oc1cccc(O)c1,-2.14,test,110.112,2,2,0,"28, 50"
8,"1,3-Dimethoxybenzene",COc1cccc(OC)c1,2.82,training,138.165,2,0,2,50
9,Guaiacol,COc1ccccc1O,1.23,training,124.139,2,1,1,50
10,Vanillin,COc1cc(C=O)ccc1O,0.7,training,152.149,3,1,2,"28, 50"
11,Isovanilliin,COc1ccc(C=O)cc1O,0.4,training,152.149,3,1,2,50
12,Coniferyl aldehyde,COc1cc(C=CC=O)ccc1O,0.98,training,178.186,3,1,3,50
13,Hydroquinone,Oc1ccc(O)cc1,-2.2,training,110.112,2,2,0,"28, 50"
14,"1,4-Dimethoxybenzene",COc1ccc(OC)cc1,2.7,training,138.165,2,0,2,50
15,p-Anisaldehyde,COc1ccc(C=O)cc1,2.06,training,136.15,2,0,2,50
16,o-Xylene,Cc1ccccc1C,3.61,training,106.167,0,0,0,"28, 50"
17,Acetophenone,CC(=O)c1ccccc1,2.05,training,120.151,1,0,1,50
18,2'-Hydroxyacetophenone,CC(=O)c1ccccc1O,2.48,test,136.15,2,1,1,50
19,Antraquinone,O=C1c2ccccc2C(=O)c2ccccc21,3.7,training,208.216,2,0,0,50
20,9-Hydroxyfluorene,OC1c2ccccc2-c2ccccc21,2.31,training,182.221,1,1,0,50
21,Pyrogallol,Oc1cccc(O)c1O,-2.94,test,126.111,3,3,0,50
22,3-Methoxycatechol,COc1cccc(O)c1O,-0.45,training,140.138,3,2,1,50
23,Syringol,COc1cccc(OC)c1O,0.94,training,154.164,3,1,2,50
24,Syringaldehyde,COc1cc(C=O)cc(OC)c1O,0.6,training,182.174,4,1,3,50
25,Syringic acid,COc1cc(C(=O)O)cc(OC)c1O,-1.29,training,198.173,5,2,3,50
26,Gallic acid,O=C(O)c1cc(O)c(O)c(O)c1,-4.09,training,170.12,5,4,1,50
27,Vanillic acid,COc1cc(C(=O)O)ccc1O,-1.17,training,168.148,4,2,2,50
28,4-Hydroxybenzoic acid,O=C(O)c1ccc(O)cc1,-1.5,training,138.122,3,2,1,"24, 28, 50"
29,trans-Ferulic acid,COc1cc(C=CC(=O)O)ccc1O,-0.62,test,194.185,4,2,3,50
30,p-Anisic acid,COc1ccc(C(=O)O)cc1,0.51,training,152.149,3,1,2,50
31,Aniline,Nc1ccccc1,0.89,training,93.1286,1,1,0,"28, 50"
32,4-(Trifluoromethyl)aniline,Nc1ccc(C(F)(F)F)cc1,2.28,training,161.126,1,1,1,50
33,Diphenylamine ,c1ccc(Nc2ccccc2)cc1,3.97,training,169.226,1,1,2,50
34,Sulfanilamide ,Nc1ccc(S(N)(=O)=O)cc1,-2.5,training,172.208,4,2,1,50
35,Benzimidazole ,c1ccc2[nH]cnc2c1,-0.84,training,118.139,2,1,0,50
36,5-Nitrobenzimidazole,O=[N+]([O-])c1ccc2nc[nH]c2c1,-0.81,training,163.136,5,1,1,50
37,Thymine ,Cc1c[nH]c(=O)[nH]c1=O,-3.45,training,126.115,4,2,0,50
38,Caffeine,Cn1c(=O)c2c(ncn2C)n(C)c1=O,-0.27,training,194.193,6,0,0,50
39,Phenytoin,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,0.7,training,252.272,4,2,2,50
40,Dimethyl phthalate,COC(=O)c1ccccc1C(=O)OC,2.29,training,194.185,4,0,4,50
41,Triphenylphosphine oxide ,O=P(c1ccccc1)(c1ccccc1)c1ccccc1,2.28,training,278.29,1,0,3,50
42,1-Naphthol,Oc1cccc2ccccc12,1.81,training,144.173,1,1,0,"28, 50"
43,B-Estradiol,CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,2.02,training,272.387,2,2,0,50
44,Benzamide,NC(=O)c1ccccc1,-0.9,training,121.139,2,1,1,50
45,Nikethamide ,CCN(CC)C(=O)c1cccnc1,-0.04,training,178.234,3,0,3,50
46,Diantipyrylmethane ,Cc1c(Cc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,1.11,training,388.47,6,0,4,50
47,Diantipyrylphenylmethane ,Cc1c(C(c2ccccc2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,2.67,training,464.567,6,0,5,50
48,"2,4-dichlorophenoxyacetic acid",O=C(O)COc1ccc(Cl)cc1Cl,1.11,training,221.039,3,1,3,24
49,2-Iodophenol,Oc1ccccc1I,1.56,training,220.005,1,1,0,"24, 50"
50,2-naphthoic acid,O=C(O)c1ccc2ccccc2c1,1.85,training,172.183,2,1,1,"24, 50"
51,"3,5-dimethoxyphenol",COc1cc(O)cc(OC)c1,0.7,training,154.164,3,1,2,"24, 51"
52,3-chlorophenol,Oc1cccc(Cl)c1,0.99,test,128.558,1,1,0,"24, 28"
53,4-nitrophenol,O=[N+]([O-])c1ccc(O)cc1,-0.14,training,139.11,4,1,1,"24, 28"
54,4-phenylbutylamine,NCCCCc1ccccc1,1.68,training,149.236,1,1,4,"24, 28"
55,4-propoxybenzoic acid,CCCOc1ccc(C(=O)O)cc1,1.52,training,180.202,3,1,4,24
56,Chlorpromazine HCl,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,6.6,training,318.871,2,0,4,"24, 28"
57,Desipramine HCl,CNCCCN1c2ccccc2CCc2ccccc21,4.07,training,266.387,2,1,4,"24, 28"
58,Diclofenac Na,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,3.04,training,296.152,3,2,4,"24, 28"
59,Diltiazem,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,3.44,training,414.524,6,0,7,"24, 28"
60,Diphenhydramine,CN(C)CCOC(c1ccccc1)c1ccccc1,3.8,training,255.36,2,0,6,"24, 28"
61,Eserine,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,1.02,test,275.351,5,1,2,"24, 28"
62,Flumequine,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,1.48,training,261.251,4,1,1,"24, 28"
63,Fluoxetine HCl,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,4.9,training,309.33,2,1,7,"24, 28"
64,Flurbiprofen,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,3.04,training,244.264,2,1,3,"24, 28"
65,Haloperidol,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,3.12,training,375.87,3,1,6,"24, 28"
66,Ibuprofen Na,CC(C)Cc1ccc(C(C)C(=O)O)cc1,2.84,training,206.284,2,1,4,"24, 28"
67,Indomethacin,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,3.24,training,357.792,5,1,5,"24, 28"
68,Lidocaine HCl,CCN(CC)CC(=O)Nc1c(C)cccc1C,2.33,training,234.342,3,1,5,"24, 28"
69,Metoprolol tartrate,COCCc1ccc(OCC(O)CNC(C)C)cc1,1.08,training,267.368,4,2,9,"24, 28"
70,Naproxen,COc1ccc2cc(C(C)C(=O)O)ccc2c1,2.33,test,230.262,3,1,3,"24, 28"
71,Nifuroxime,O=[N+]([O-])c1ccc(C=NO)o1,0.02,training,156.097,6,1,2,"24, 28"
72,Papaverine HCl,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,3.15,training,339.39,5,0,6,"24, 28"
73,Penbutolol sulfate,CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,4.07,training,291.433,3,2,7,"24, 28"
74,p-Fluorodeprenyl,C#CCN(C)C(C)Cc1ccc(F)cc1,3.59,training,205.275,1,0,4,24
75,Phenazopyridine HCl,Nc1ccc(N=Nc2ccccc2)c(N)n1,2,training,213.243,5,2,2,"24, 28"
76,Phenylacetic acid,O=C(O)Cc1ccccc1,-0.08,test,136.15,2,1,2,24
77,Procaine HCl,CCN(CC)CCOC(=O)c1ccc(N)cc1,1.41,test,236.314,4,1,7,"24, 28"
78,Propranolol HCl,CC(C)NCC(O)COc1cccc2ccccc12,2.56,training,259.348,3,2,6,"24, 28"
79,Aflukin,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,1.58,training,324.423,4,1,4,24
80,Tetracaine,CCCCNc1ccc(C(=O)OCCN(C)C)cc1,3.34,test,264.368,4,1,9,"24, 28"
81,Thymol,Cc1ccc(C(C)C)c(O)c1,2.15,training,150.22,1,1,1,"24, 28"
82,Tramadol,COc1cccc(C2(O)CCCCC2CN(C)C)c1,2.73,training,263.38,3,1,4,"24, 28"
83,Verapamil,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,4.88,training,454.609,6,0,13,"24, 28"
84,"1,1-Difluoroethane",CC(F)F,1.2,training,66.0498,0,0,0,28
85,"1,3-Butadiene",C=CC=C,2.32,training,54.0916,0,0,1,28
86,"1,4-Dibromobenzene",Brc1ccc(Br)cc1,4.42,training,235.906,0,0,0,28
87,"1,4-Dioxane",C1COCCO1,-0.1,training,88.1055,2,0,0,28
88,15-Crown-5,C1COCCOCCOCCOCCO1,-1.15,training,220.264,5,0,0,28
89,18-Crown-6,C1COCCOCCOCCOCCOCCO1,-1.59,training,264.317,6,0,0,28
90,1-Butene,C=CCC,2.78,training,56.1075,0,0,1,28
91,1-Chloroanthraquinone,O=C1c2ccccc2C(=O)c2c(Cl)cccc21,4.68,training,242.661,2,0,0,28
92,1-Chlorobutane,CCCCCl,3.07,training,92.5685,0,0,2,28
93,1-Chlorohexane,CCCCCCCl,4.31,training,120.622,0,0,4,28
94,1-Chloropropane,CCCCl,2.42,test,78.5416,0,0,1,28
95,1-Naphthylamine,Nc1cccc2ccccc12,2.43,training,143.188,1,1,0,28
96,1-Nitronaphthalene,O=[N+]([O-])c1cccc2ccccc12,4.09,training,173.171,3,0,1,28
97,1-Pentene,C=CCCC,3.51,training,70.1344,0,0,2,28
98,"2,3,4-Trimethylpentane",CC(C)C(C)C(C)C,5.42,training,114.231,0,0,2,28
99,"2,4-Dichlorophenol",Oc1ccc(Cl)cc1Cl,1.87,training,163.003,1,1,0,28
100,"2,4-Dimethylpentane",CC(C)CC(C)C,5.04,training,100.204,0,0,2,28
101,"2,4-Dimethylphenol",Cc1ccc(O)c(C)c1,1.25,training,122.166,1,1,0,28
102,"2,4-Dinitrophenol",O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,1.94,training,184.107,7,1,2,28
103,"2,5-Dimethylhexane",CC(C)CCC(C)C,5.5,training,114.231,0,0,3,28
104,"2,5-Dimethylphenol",Cc1ccc(C)c(O)c1,1.43,test,122.166,1,1,0,28
105,2-Bromophenol,Oc1ccccc1Br,1.61,training,173.009,1,1,0,28
106,2-Chloro-2-methylpropane,CC(C)(C)Cl,3.49,training,92.5685,0,0,0,28
107,2-Chloroethanol,OCCCl,-1.18,training,80.5137,1,1,1,28
108,2-Chlorophenol,Oc1ccccc1Cl,1.37,training,128.558,1,1,0,28
109,2-Fluorophenol,Oc1ccccc1F,0.46,test,112.103,1,1,0,28
110,2-Methoxybenzoicacid,COc1ccccc1C(=O)O,0.4,training,152.149,3,1,2,28
111,2-Methylaniline,Cc1ccccc1N,1.48,test,107.155,1,1,0,28
112,2-Methylbenzoicacid,Cc1ccccc1C(=O)O,1.23,training,136.15,2,1,1,28
113,"2-Methylbuta-1,3-diene",C=CC(=C)C,2.93,training,68.1185,0,0,1,28
114,2-Methylpentane,CCCC(C)C,4.49,training,86.1772,0,0,2,28
115,2-Methylphenol,Cc1ccccc1O,1.14,training,108.14,1,1,0,28
116,2-Methylpropan-1-ol,CC(C)CO,-0.21,training,74.1224,1,1,1,28
117,2-Methylpropan-2-ol,CC(C)(C)O,-0.54,training,74.1224,1,1,0,28
118,2-Methylpropane,CC(C)C,3.25,training,58.1234,0,0,0,28
119,2-Methylpropene,C=C(C)C,2.61,training,56.1075,0,0,0,28
120,2-Naphthol,Oc1ccc2ccccc2c1,1.68,training,144.173,1,1,0,28
121,2-Naphthylamine,Nc1ccc2ccccc2c1,2.33,test,143.188,1,1,0,28
122,2-Nitroaniline,Nc1ccccc1[N+](=O)[O-],1.65,training,138.126,4,1,1,28
123,2-Nitrophenol,O=[N+]([O-])c1ccccc1O,2.26,training,139.11,4,1,1,28
124,"3,3-Dimethylbutan-2-one",CC(=O)C(C)(C)C,1.38,training,100.16,1,0,1,28
125,"3,4-Dimethylphenol",Cc1ccc(O)cc1C,1.23,training,122.166,1,1,0,28
126,"3,5-Dimethylphenol",Cc1cc(C)cc(O)c1,1.29,training,122.166,1,1,0,28
127,3-Chlorobenzoicacid,O=C(O)c1cccc(Cl)c1,1.12,training,156.568,2,1,1,28
128,3-Methyl-1-butene,C=CC(C)C,3.49,training,70.1344,0,0,1,28
129,3-Methylbutan-1-ol,CC(C)CCO,0.43,training,88.1493,1,1,2,28
130,3-Nitroaniline,Nc1cccc([N+](=O)[O-])c1,1.19,training,138.126,4,1,1,28
131,3-Nitrobenzoicacid,O=C(O)c1cccc([N+](=O)[O-])c1,0.14,training,167.12,5,1,2,28
132,3-Nitrophenol,O=[N+]([O-])c1cccc(O)c1,0.34,training,139.11,4,1,1,28
133,4-Chlorobenzoicacid,O=C(O)c1ccc(Cl)cc1,1.26,training,156.568,2,1,1,28
134,4-Chlorophenol,Oc1ccc(Cl)cc1,1.08,training,128.558,1,1,0,28
135,4-Ethylphenol,CCc1ccc(O)cc1,1.28,test,122.166,1,1,1,28
136,4-Methylaniline,Cc1ccc(N)cc1,1.35,training,107.155,1,1,0,28
137,4-Methylbenzoicacid,Cc1ccc(C(=O)O)cc1,0.65,training,136.15,2,1,1,28
138,4-Nitroaniline,Nc1ccc([N+](=O)[O-])cc1,0.78,training,138.126,4,1,1,28
139,4-Nitrobenzoicacid,O=C(O)c1ccc([N+](=O)[O-])cc1,0.62,test,167.12,5,1,2,28
140,4-NitropyridineN-oxide,O=[N+]([O-])c1cc[n+]([O-])cc1,-0.6,training,140.098,5,0,1,28
141,5-Methylfurfural,Cc1ccc(C=O)o1,0.98,training,110.112,2,0,1,28
142,8-Hydroxyquinoline,Oc1cccc2cccnc12,2.25,training,145.161,2,1,0,28
143,9-Fluorenone,O=C1c2ccccc2-c2ccccc21,4.31,training,180.206,1,0,0,28
144,Acetoneoxime,CC(C)=NO,-0.96,training,73.0946,2,1,0,28
145,Acetonitrile,CC#N,-0.17,training,41.0528,1,0,0,28
146,Anthracene,c1ccc2cc3ccccc3cc2c1,5.27,training,178.233,0,0,0,28
147,Apocynin,COc1cc(C(C)=O)ccc1O,0.63,training,166.175,3,1,2,28
148,Aspirin,CC(=O)Oc1ccccc1C(=O)O,-0.49,training,180.159,4,1,3,28
149,Atropine,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0.77,training,289.374,4,1,5,28
150,Benzene,c1ccccc1,2.64,test,78.1136,0,0,0,28
151,Benzil,O=C(C(=O)c1ccccc1)c1ccccc1,4.15,training,210.231,2,0,3,28
152,Benzoic acid,O=C(O)c1ccccc1,0.36,training,122.123,2,1,1,28
153,Benzonitrile,N#Cc1ccccc1,2.19,training,103.124,1,0,0,28
154,Benzoylacetone,CC(=O)CC(=O)c1ccccc1,2.91,training,162.187,2,0,3,28
155,Biphenyl,c1ccc(-c2ccccc2)cc1,4.82,training,154.211,0,0,1,28
156,BisphenolA,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,1.08,training,228.29,2,2,2,28
157,Bromoethane,CCBr,2.04,training,108.966,0,0,0,28
158,Butan-1-ol,CCCCO,-0.3,training,74.1224,1,1,2,28
159,Butan-2-ol,CCC(C)O,-0.31,training,74.1224,1,1,1,28
160,Butanal,CCCC=O,0.6,training,72.1065,1,0,2,28
161,Butane,CCCC,3.26,training,58.1234,0,0,1,28
162,Butanone,CCC(C)=O,0.4,test,72.1065,1,0,1,28
163,Butylacetate,CCCCOC(C)=O,2.14,training,116.159,2,0,4,28
164,Chloroethane,CCCl,1.72,training,64.5147,0,0,0,28
165,Chlorotrifluoromethane,FC(F)(F)Cl,1.95,test,104.458,0,0,0,28
166,cis-2-Butene,C/C=C/C,2.92,training,56.1075,0,0,0,28
167,Cyclohexane,C1CCCCC1,3.96,training,84.1613,0,0,0,28
168,Cyclohexanoneoxime,ON=C1CCCCC1,0.31,training,113.159,2,1,0,28
169,Dehydrodivanillin,COc1cc(C=O)cc(-c2cc(C=O)cc(OC)c2O)c1O,1.04,training,302.281,6,2,5,28
170,Deprenyl,C#CCN(C)C(C)Cc1ccccc1,3.49,training,187.285,1,0,4,28
171,Diapocynin,COc1cc(C(C)=O)cc(-c2cc(C(C)=O)cc(OC)c2O)c1O,1.16,training,330.335,6,2,5,28
172,Dibenzo-18-Crown-6,c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2,2.77,training,360.405,6,0,0,28
173,Dibenzo-24-Crown-8,c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2,2.93,test,448.51,8,0,0,28
174,Dichlorodifluoromethane,FC(F)(Cl)Cl,2.15,training,120.913,0,0,0,28
175,Dichloromethane,ClCCl,1.71,training,84.9329,0,0,0,28
176,Diethyl ether,CCOCC,1.3,test,74.1224,1,0,2,28
177,Diethylamine,CCNCC,-0.24,training,73.1383,1,1,2,28
178,Di-isopropylether,CC(C)OC(C)C,1.87,training,102.176,1,0,2,28
179,Dimethylamine,CNC,-1.19,training,45.0846,1,1,0,28
180,Dimethylether,COC,0.19,test,46.0686,1,0,0,28
181,Di-n-butylether,CCCCOCCCC,3.68,training,130.23,1,0,6,28
182,Dipropylamine,CCCNCCC,1.16,training,101.192,1,1,4,28
183,Ephedrine,CNC(C)C(O)c1ccccc1,0.4,test,165.235,2,2,3,28
184,Ethane,CC,1.89,training,30.0696,0,0,0,28
185,Ethanol,CCO,-1.46,test,46.0686,1,1,0,28
186,Ethene,C=C,1.44,training,28.0538,0,0,0,28
187,Ethyl acetate,CCOC(C)=O,0.96,training,88.1055,2,0,2,28
188,Ethylbenzene,CCc1ccccc1,3.65,training,106.167,0,0,1,28
189,Ethylcyclohexane,CCC1CCCCC1,5.5,test,112.215,0,0,1,28
190,Ethyl-t-butyl-ether,CCOC(C)(C)C,1.74,training,102.176,1,0,2,28
191,Fluoranthene,c1ccc2c(c1)-c1cccc3cccc-2c13,5.93,training,202.255,0,0,0,28
192,Fluorene,c1ccc2c(c1)Cc1ccccc1-2,5.06,training,166.222,0,0,0,28
193,Heptan-1-ol,CCCCCCCO,1.87,training,116.203,1,1,5,28
194,Heptan-2-one,CCCCCC(C)=O,2.37,test,114.187,1,0,4,28
195,Heptane,CCCCCCC,5.3,training,100.204,0,0,4,28
196,Hex-1-ene,C=CCCCC,4,training,84.1613,0,0,3,28
197,Hexan-1-ol,CCCCCCO,1.29,training,102.176,1,1,4,28
198,Hexan-2-one,CCCCC(C)=O,1.7,training,100.16,1,0,3,28
199,Hexane,CCCCCC,4.64,training,86.1772,0,0,3,28
200,Iodoethane,CCI,2.55,training,155.962,0,0,0,28
201,Iodomethane,CI,1.92,training,141.935,0,0,0,28
202,Methanol,CO,-1.92,training,32.0418,1,1,0,28
203,Methyl acetate,COC(C)=O,0.36,training,74.0786,2,0,1,28
204,Methylamine,CN,-1.4,training,31.0577,1,1,0,28
205,Methylhexanoate,CCCCCC(=O)OC,2.85,training,130.186,2,0,5,28
206,Methylpentanoate,CCCCC(=O)OC,2.26,training,116.159,2,0,4,28
207,Methylpropanoate,CCC(=O)OC,1.24,training,88.1055,2,0,2,28
208,Methyl-t-butyl-ether,COC(C)(C)C,1.1,training,88.1493,1,0,1,28
209,Methyl-t-pentyl-ether,CCC(C)(C)OC,1.7,training,102.176,1,0,2,28
210,Miconazole,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,5.71,training,416.134,3,0,6,28
211,Naphthalene,c1ccc2ccccc2c1,4.03,test,128.174,0,0,0,28
212,n-Butylamine,CCCCN,0.14,training,73.1383,1,1,2,28
213,Nicotine,CN1CCCC1c1cccnc1,0.86,training,162.235,2,0,1,28
214,Nitroethane,CC[N+](=O)[O-],0.67,test,75.0667,3,0,1,28
215,Nitropropane,CCC[N+](=O)[O-],1.4,training,89.0936,3,0,2,28
216,N-Methylthalidomide,CN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O,1.98,training,272.259,6,0,1,28
217,Nonane,CCCCCCCCC,6.5,training,128.258,0,0,6,28
218,N-Pentylpthalidomide,CCCCCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O,4.6,test,328.367,6,0,5,28
219,n-Propylamine,CCCN,-0.64,test,59.1115,1,1,1,28
220,N-Propylthalidomide,CCCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O,3.08,training,300.313,6,0,3,28
221,Octane,CCCCCCCC,5.96,training,114.231,0,0,5,28
222,"p-Chloro-1-phenyl-3,3-dimethylurea",CN(C)C(=O)Nc1ccc(Cl)cc1,0.97,training,198.652,3,1,1,28
223,p-Cresol,Cc1ccc(O)cc1,0.87,training,108.14,1,1,0,28
224,Pentan-1-ol,CCCCCO,0.51,training,88.1493,1,1,3,28
225,Pentan-2-one,CCCC(C)=O,1.1,test,86.1334,1,0,2,28
226,Pentane,CCCCC,4,training,72.1503,0,0,2,28
227,Pentanoicacid,CCCCC(=O)O,-0.2,training,102.132,2,1,3,28
228,Pentylacetate,CCCCCOC(C)=O,2.86,training,130.186,2,0,5,28
229,Phenanthrene,c1ccc2c(c1)ccc1ccccc12,5.47,training,178.233,0,0,0,28
230,Propan-1-ol,CCCO,-0.81,test,60.0955,1,1,1,28
231,Propane,CCC,2.62,training,44.0965,0,0,0,28
232,Propanone,CC(C)=O,-0.21,training,58.0796,1,0,0,28
233,Propene,C=CC,2.18,training,42.0806,0,0,0,28
234,Propionitrile,CCC#N,0.32,training,55.0797,1,0,0,28
235,Propylacetate,CCCOC(C)=O,1.62,training,102.132,2,0,3,28
236,p-Xylene,Cc1ccc(C)cc1,3.76,training,106.167,0,0,0,28
237,Pyrene,c1cc2ccc3cccc4ccc(c1)c2c34,5.94,training,202.255,0,0,0,28
238,Pyridine,c1ccncc1,0.29,training,79.1017,1,0,0,28
239,Salicylic acid,O=C(O)c1ccccc1O,0.39,training,138.122,3,2,1,28
240,Sudan I (Z-form),Oc1ccc2ccccc2c1N=Nc1ccccc1,7.22,training,248.284,3,1,2,28
241,Tetrachloromethane,ClC(Cl)(Cl)Cl,3.36,training,153.823,0,0,0,28
242,Tetrafluoromethane,FC(F)(F)F,1.49,training,88.003,0,0,0,28
243,Tetrahydrofuran,C1CCOC1,0.67,test,72.1065,1,0,0,28
244,Thalidomide,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0.32,training,258.232,6,1,1,28
245,Thioxanthen-9-one,O=c1c2ccccc2sc2ccccc12,4.22,training,212.272,1,0,0,28
246,Toluene,Cc1ccccc1,3.14,training,92.1405,0,0,0,28
247,trans-2-Butene,C/C=C\C,2.85,training,56.1075,0,0,0,28
248,trans-Stilbene,C(=Cc1ccccc1)c1ccccc1,5.54,training,180.249,0,0,2,28
249,Trichloromethane,ClC(Cl)Cl,2.33,training,119.378,0,0,0,28
250,Triethylamine,CCN(CC)CC,1.09,test,101.192,1,0,3,28
251,Trimethylamine,CN(C)C,-0.36,training,59.1115,1,0,0,28
252,Tryptamine,NCCc1c[nH]c2ccccc12,0.27,test,160.219,2,2,2,28
253,Albendazole,CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC ,3.76,external ,265.336,5,2,5,Measured in the work
254,Alprenolol,CC(C)NCC(O)COc1ccccc1CC=C ,2.4,external ,249.353,3,2,8,Measured in the work
255,Amitriptyline,CN(C)CCC=C2c1ccccc1CCc3ccccc23 ,5.51,external ,277.41,1,0,3,Measured in the work
256,Bifonazole,c1ccc(cc1)C(c2ccc(cc2)c3ccccc3)n4ccnc4 ,5.47,external ,310.399,2,0,4,Measured in the work
257,Chlorpheniramine maleate salt,CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2,3.61,external ,274.794,2,0,5,Measured in the work
258,Epinephrine,CNC[C@H](O)c1ccc(O)c(O)c1,-1.23,external ,183.206,4,4,3,Measured in the work
259,Fluphenazine dihydrochloride,OCCN4CCN(CCCN2c1ccccc1Sc3ccc(cc23)C(F)(F)F)CC4 ,4.37,external ,437.528,4,1,7,Measured in the work
260,Glyburide,COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3,2.79,external ,494.01,8,3,7,Measured in the work
261,Imipramine hydrochloride,CN(C)CCCN2c1ccccc1CCc3ccccc23,5.05,external ,280.414,2,0,4,Measured in the work
262,Ketoprofen,CC(C(O)=O)c1cccc(c1)C(=O)c2ccccc2,2.47,external ,254.284,3,1,4,Measured in the work
263,Nalidixic acid,CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12,1.46,external ,232.238,5,1,2,Measured in the work
264,Paracetamol,CC(=O)Nc1ccc(O)cc1,-1.59,external ,151.164,3,2,1,Measured in the work
265,Pindolol,CC(C)NCC(O)COc1cccc2[nH]ccc12,0.36,external ,248.325,4,3,6,Measured in the work
266,Quinine,COc4ccc3nccc(C(O)C1CC2CCN1CC2C=C)c3c4,1.41,external ,324.423,4,1,4,Measured in the work
267,Sulfamethazine,Cc2cc(C)nc(NS(=O)(=O)c1ccc(N)cc1)n2 ,-0.74,external ,278.335,6,2,2,Measured in the work
268,Trazodone hydrochloride,Clc1cccc(c1)N4CCN(CCCn3nc2ccccn2c3=O)CC4,3.77,external ,371.871,6,0,5,Measured in the work