data/uncertainty/val.csv

smiles,gap
CC12CC(O1)C2(C)C=O,0.2074
OCC1C2COC(=O)N12,0.2798
CC1C(O)C11NCC1=O,0.2056
COC12CC3C1CC23,0.3436
CC(C)(CO)O,0.3346
CC12CN1C(=O)C2C#C,0.2289
CC(=O)C1(COC1)C,0.2286
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C#Cc1ccoc1CO,0.2096
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CC1C(O)C1OC=N,0.2531
CCC1(C)C(C)OC1=N,0.2921
CCCC(C)CC(C)O,0.333
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C1CN(C1)C(C=O)C=O,0.1985
CC1(OC1CC#C)C=O,0.2194
CCCCC#CCCC,0.3029
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CCC1=CC(O)C(O)C1,0.2524
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CC1(C=CC2NC12)C#N,0.241
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CC1C2OCC3OC2C13,0.3002
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CCC1(CC#N)CO1,0.3096
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NC(=O)C1CNC(=O)C1,0.2547
OC1C2NC(=O)C1C2=O,0.2102
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C1C(CN1C(=O)N)C#N,0.2685
CCC(O)C(CC)=NO,0.2538
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CC1(CO)C(O)CC1O,0.3019
OC1(C#C)C2CC1C=C2,0.2376
CC1=C(COC1=O)C#C,0.1927
C1CN(C1)CC#CCO,0.2532
Cc1c(nccn1)C#C,0.1901
CC1CCC2C3OC2C13,0.2958
CC1C2C3CC3(C#N)C12,0.2958
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CCC1OC(=O)C2OC12,0.2504
CC(=O)OCCO,0.2829
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CCC1C(C)OC1C=O,0.2087
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CC12CC(C)(C1)C2(C)C,0.3494
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COC1CCNC1=O,0.2503
C1C=C(CC1=O)CO,0.225
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COC1(C)CC2OC12C,0.3244
CCC(C(C)[NH3+])C([O-])=O,0.1451
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NC12C3C1C1=NC2CN31,0.1599
CC1OC2(CC2)CC1=O,0.2179
CN1C2CC3NC3C12C,0.2734
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COCC(OC=N)C#C,0.2694
Cc1cocc1CCO,0.2411
C1CC1(COC=O)C=O,0.2307
C[NH2+]CCCCC([O-])=O,0.2746
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CCC1OC2C1C2(C)C,0.3119
CCC12CC(C)(C1)O2,0.3222
CC(=O)C(O)CC1CO1,0.2354
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CC(C1CC1)C1(O)CC1,0.3333
C[NH2+]C1(C)CC1C([O-])=O,0.2702
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CC(O)C1CCN=CO1,0.272
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CC1C(C=O)C1N1CC1,0.2228
CC(=O)CNC(=O)C=O,0.1775
CN1C2CC2(C)NC1=O,0.2793
CN1C2CCC11COC21,0.2686
CC1C2NC2(C)C1O,0.305
C#Cc1cc(n[nH]1)N,0.1914
CC12COC3(C)CC1C23,0.3275
CC12CC(C1)CC1OC21,0.3472
CC1NC1CCO,0.3205
C#CCc1[nH]c(cn1)O,0.2353
CC1CC2(CC12)OC=N,0.2787
CC1=C(C=O)C2OC2C1,0.1878
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CC(C#C)C1(O)CC1,0.2964
C(C1CO1)N1N=NN=N1,0.2502
N#CCC1CCC=C1,0.2643
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c1nc2c(o1)NC(=O)C2,0.2029
Cn1c2c[nH]nc2nn1,0.1921
CC1(NC1C#C)C1CO1,0.2772
CC(C)(C)CCCC#C,0.3147
OC1CC2CC3C2N3C1,0.294
CC#Cc1c(c[nH]n1)N,0.1995
CC1(O)C(O)C1N1CC1,0.2964
CC1OCC1(O)CC#C,0.2801
NC(C#N)C1=CN=NN1,0.24
CC1OC(C#C)C11CO1,0.2716
OC1CCC2(CC2)C=C1,0.2432
CC1OC1C1CCOC1,0.3278
COCC1N(C)C1(C)C,0.2902
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c1cn2c(n1)cncn2,0.1769
CC12CC3(O)CC1CC23,0.326
CC12NC(=O)C1N1CC21,0.2501
CC1C2C3OC2C13,0.3061
CN=c1onno1,0.2063
CC1C2C3OC3C(=O)N12,0.221
CC1C2C3CC4C1N4C23,0.3099
CN1CC2CC1C2C#N,0.2539
CC12CC3=CCOC1C23,0.2099
CNC(=N)C(=O)C(=N)N,0.1348
COC1(C)CC1(C)O,0.3165
COC1C2C(C)C1C2C,0.339
C1C2CC3COCC3N12,0.2998
Cc1c[nH]c2c1nn[nH]2,0.2122
c1c2c(c(o1)N)CCC2,0.2145
O=C1OC2C3CC2C1O3,0.2515
CCCC1NC1C#C,0.2821
CC1OC(CC#C)C1O,0.2887
CC1CC2(CC2)C(C)=C1,0.2447
c1c(n(cn1)C2CC2)O,0.2396
CC(=O)C1CCC=C1,0.2145
CC(C)(C(=O)C=O)O,0.1429
c1cc2cnoc2nc1,0.2036
OC1CC2OCC=CC12,0.2514
OC12CC(C1)C21CO1,0.3274
CC1C=C(C)NC1=O,0.2153
CC(O)C1=C(O)C=NN1,0.2323
CCCC1CC(O)C1,0.3349
OC1=CC(=N)N=C(F)N1,0.2099
CC(=N)NC(=O)C1CN1,0.2294
CC(C)CC1=NCCO1,0.2665
C1N2CC11COCC21,0.2938
CC12CC(C1)CNC2=O,0.274
OC1C2CC1CC=CC2,0.2712
C(c1c(non1)CO)O,0.2308
COCC1=CC(C)OC1,0.2498
CC1OC(OC1=O)C#N,0.2744
N#CC1C2C=CCN12,0.2306
COC(C=O)C=O,0.197
CC1=CCC2(O)CC12,0.2466
CC1CC(=N)OC11CC1,0.2748
CN1C(C#N)C(O)C1=O,0.2574
c1c(nc[nH]1)CNC=O,0.2514
c1c([nH]c(=O)o1)C2CC2,0.2338
CCC12C(CC1O)N2C,0.2979
CC1(C2(O1)CCCC2)C,0.327
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CC1CC1(O)C1CN1C,0.2774
COCC(C)(OC)C#N,0.2813
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CC12CC3C(C1)C3C2,0.3437
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C1OC2C3NC3COC12,0.305
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COC12CCC3OC1C23,0.2984
C1C2C3C4CCC13C24,0.3658
CC1OC1CC(C)(C)C,0.3331
NC12CC1OC2C#N,0.2378
CC1CC2NC(=O)C2C1,0.2783
CC(=O)C#CC1(C)CN1,0.1994
CNC(CO)C(=O)C#C,0.168
OC1C2OCC11OCC21,0.2896
C(CO)n1c(=O)onn1,0.2333
CC1CC2(C)CC12C,0.3181
c1c2conc2cnn1,0.1573
N#CC1OC2C3CC1C23,0.2703
CC1=C2CCN2C(=O)N1,0.2233
N=C1NN=NC(C=O)=C1,0.1531
NC1=NCC(=O)C1C#C,0.2061
OCCC12CC3C1N3C2,0.3048
CC12CC1C(CO)C2,0.3223
O=C1OC2C3N=CN1C23,0.2193
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CC(=O)NC1CC2OC12,0.2743
OCC12CC3C1N3C2,0.3
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O=C1ON=NC=C1C#N,0.1572
CC(C)OCC1CO1,0.3331
CCC1OCC1OC=N,0.2713
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CCC1(C)CCC2OC12,0.3349
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CC1CN2CC2C(=O)N1,0.2489
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CCC1C(O)CC11CN1,0.3035
CC1C(C)N1CCO,0.3038
COC1CC(O)C1,0.3261
C1CC2=CCCOC12,0.2502
CCC(O)C(C)C=O,0.2292
CCCc1c(n[nH]n1)C,0.2512
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CC1=CCCN=COC1,0.2473
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OC1(CCC2NC12)C=O,0.2033
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FC1=NON=C(F)C1=N,0.182
CC12NC1CC=C2,0.2462
CC1C2CC2(C)C1C#C,0.2977
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CC12CC1C=CCC2,0.2441
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CC(N)(CC1CN1)C#N,0.2737
CCC1CC=CCC1C,0.268
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Cn1ccnn1,0.2591
Cc1c[nH]c(=O)n1C,0.2306
C#CC1CC=CC1,0.2652
OCC1CCC(O1)C#C,0.2846
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CC1OC11CCC1,0.3335
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CC1=CCN(C=O)C1=N,0.2108
CC1CCOCCC1C,0.3219
CC1C(O)C(=O)N1C=N,0.22
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CC1CC11C2CN2C1=O,0.2307
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CCN(C)c1c[nH]nn1,0.1969
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CCn1ccc(n1)NC,0.2208
CC12OC(=O)C1C2C=O,0.2152
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CC12CC=CC1CCO2,0.2662
OCCC12CC1CC2O,0.32
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CC1C2C3OC3C1C2C,0.3367
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CC(O)C(C)COC=O,0.2861
OCC12OC1C(O)C=C2,0.2412
CCC(C#C)C(=O)NC,0.2737
[NH3+]C(C1CC1O)C([O-])=O,0.2286
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Cc1c(nc(o1)C)O,0.2139
CCC(=O)C(O)C#C,0.2264
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CCC(=O)C(CO)C#N,0.2293
CC#CC(OC=N)C#N,0.2606
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C(CC(=NO)CO)C=O,0.2251
CC1(C)C(O)CC11CC1,0.3231
CC#CC(C)N1CC1,0.2807
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CCN(C)C(=O)C(=O)N,0.2046
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CNC(=O)N1CCC=C1,0.2137
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CC(C)c1cnon1,0.2575
CC1=COC(=N)C=C1C,0.1668
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CCC1CC2COC12C,0.3113
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CC(CO)CCCO,0.3391
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CC1C(C#C)C11CCC1,0.2828
CCC12COCC1CO2,0.3187
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CC#CC12CN(C1)C2C,0.2775
CC1OCC=C1C1CO1,0.2331
CC(=N)N(C=O)C(=N)N,0.2169
CC12OCC1C2O,0.2995
CC#CC1(C)C2CC1O2,0.276
NC1=NCCCOC1=N,0.2031
CN1C2CCC3(CC3)C12,0.2997
c1c[nH]c2c1CCC=C2,0.1741
C1CC2C1C1C3CC2C13,0.33
CC1CC2(CC2O)CO1,0.3125
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CCC12CC(O)(C1)CO2,0.3012
C1c2c(n[nH]c2N)CO1,0.2355
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CC(C)(COC)O,0.3301
OCC12CC3C(C13)C2=O,0.2427
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