Upload freesolv.csv

freesolv.csv

@@ -0,0 +1,643 @@
+SMILES,label
+CN(C)C(=O)c1ccc(cc1)OC,-11.01
+CS(=O)(=O)Cl,-4.87
+CC(C)C=C,1.83
+CCc1cnccn1,-5.45
+CCCCCCCO,-4.21
+Cc1cc(cc(c1)O)C,-6.27
+CC(C)C(C)C,2.34
+CCCC(C)(C)O,-3.92
+C[C@@H]1CCCC[C@@H]1C,1.58
+CC[C@H](C)O,-4.62
+C(Br)Br,-1.96
+CC[C@H](C(C)C)O,-3.88
+CCc1ccccn1,-4.33
+CCCCC(=O)OCC,-2.49
+c1ccc(cc1)S,-2.55
+CC(=CCC/C(=C\CO)/C)C,-4.78
+c1ccc2c(c1)CCC2,-1.46
+CCOc1ccccc1,-2.22
+c1cc(ccc1O)Br,-5.85
+CCCC(C)(C)C,2.88
+CC(=O)OCCOC(=O)C,-6.34
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,-6.1
+C1CCCC(CC1)O,-5.48
+COC(=O)C1CC1,-4.1
+c1ccc(cc1)C#N,-4.1
+CCCCC#N,-3.52
+CC(C)(C)O,-4.47
+CC(C)C(=O)C(C)C,-2.74
+CCC=O,-3.43
+CN(C)C=O,-7.81
+Cc1ccc(cc1)C,-0.8
+C=CCC=C,0.93
+Cc1cccc(c1C)Nc2ccccc2C(=O)O,-6.78
+CN(C)C(=O)c1ccccc1,-9.29
+CCNCC,-4.07
+CC(C)(C)c1ccc(cc1)O,-5.91
+CC(C)CCOC=O,-2.13
+CCCCCCCCCCO,-3.64
+CCC(=O)OCC,-2.68
+CCCCCCCCC,3.13
+CC(=O)NC,-10
+CCCCCCCC=C,2.06
+c1ccc2cc(ccc2c1)O,-8.11
+c1cc(c(cc1Cl)Cl)Cl,-1.12
+C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,-23.62
+CCCC(=O)OC,-2.83
+c1ccc(c(c1)C=O)O,-4.68
+C1CNC1,-5.56
+CCCNCCC,-3.65
+c1ccc(cc1)N,-5.49
+C(F)(F)(F)F,3.12
+CC[C@@H](C)CO,-4.42
+c1ccc(c(c1)O)I,-6.2
+COc1cccc(c1O)OC,-6.96
+CCC#C,-0.16
+c1ccc(cc1)C(F)(F)F,-0.25
+NN,-9.3
+Cc1ccccn1,-4.63
+CCNc1nc(nc(n1)Cl)NCC,-10.22
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+CCCCCCCCN,-3.65
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+CC(F)F,-0.11
+c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl,-16.43
+C=CC=C,0.56
+CN(C)C,-3.2
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+CC(C)CO[N+](=O)[O-],-1.88
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+C(CO[N+](=O)[O-])O,-8.18
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+CN1CCNCC1,-7.77
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+C1C=CC=CC=C1,-0.99
+c1ccc2c(c1)Cc3ccccc3C2,-3.78
+CC(Cl)Cl,-0.84
+COc1cccc(c1)O,-7.66
+c1cc2cccc3c2c(c1)CC3,-3.15
+CCCCCCCCBr,0.52
+c1ccc(cc1)CO,-6.62
+c1c(c(=O)[nH]c(=O)[nH]1)Br,-18.17
+CCCC,2.1
+CCl,-0.55
+CC(C)CBr,-0.03
+CC(C)SC(C)C,-1.21
+CCCCCCC,2.67
+c1cnc[nH]1,-9.63
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+CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br,-9.73
+C(I)I,-2.49
+CCCN(CCC)C(=O)SCCC,-4.13
+C[N+](=O)[O-],-4.02
+CCOC,-2.1
+COC(CCl)(OC)OC,-4.59
+CC(C)C,2.3
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+[C@@H](C(F)(F)F)(OC(F)F)Cl,0.1
+C=CCCC=C,1.01
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+c1ccc(cc1)CBr,-2.38
+CCCCCC(=O)OCC,-2.23
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+C(=C/Cl)\Cl,-0.78
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+C1CCC=CC1,0.14
+CN1CCN(CC1)C,-7.58
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+C1=CC(=O)C=CC1=O,-6.5
+COC(=O)CCl,-4
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+c1ccc(cc1)C=O,-4.02
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+C=O,-2.75
+Cc1ccccc1Cl,-1.14
+CC(=O)N1CCCC1,-9.8
+CC(OC)(OC)OC,-4.42
+CCCCc1ccccc1,-0.4
+CN(C)c1ccccc1,-3.45
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+c1ccccc1,-0.9
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+CC(=C)C(=C)C,0.4
+CCCCC=C,1.58
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+CCNc1nc(nc(n1)SC)NC(C)C,-7.65
+CCCCOC(=O)c1ccc(cc1)O,-8.72
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+c1ccc(cc1)c2ccccc2Cl,-2.69
+CC1=CCCCC1,0.67
+CCCCCCO[N+](=O)[O-],-1.66
+C(Br)(Br)Br,-2.13
+CCc1ccc(cc1)O,-6.13
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+C(F)(F)(F)Br,1.79
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+C[C@H]1CCCO1,-3.3
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+C([N+](=O)[O-])(Cl)(Cl)Cl,-1.45
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+C(C(F)(F)F)Cl,0.06
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+CCCCCCCCCC,3.16
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+C,2
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+Cc1ccccc1,-0.9
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+CCCC(=O)CCC,-2.92
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+Cc1ccc(c2c1cccc2)C,-2.82
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+c1cc(c(c(c1)Cl)C#N)Cl,-4.71
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+c1c(c(cc(c1Cl)Cl)Cl)Cl,-1.34
+CCOC(OCC)Oc1ccccc1,-5.23
+c1cc(cc(c1)O)[N+](=O)[O-],-9.62
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+c1ccc(cc1)CCO,-6.79
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+CSSC,-1.83
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+CC(=O)OCC(COC(=O)C)OC(=O)C,-8.84
+COC,-1.91
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+C(CBr)Br,-2.33
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