data/timing/qm9_1k.csv

smiles,gap
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CC1(C)C2NC(=N)C12O,0.2437
CCC1C2C3C=CC2C13,0.2259
CCC(=O)N(C)CC,0.2687
O=COCC1CC2NC12,0.256
CCOC(C)(C)C=O,0.226
O=COC12CCC1CC2,0.2734
C1NC1C12OC1CC=C2,0.2458
CC12OC1C=CC21CC1,0.2359
CCC(C#CC)C(N)=O,0.2694
CC1N(C)C1(C)C(N)=O,0.2559
O=CC12COC1CCO2,0.2156
CC1(CC1)c2[nH]ccn2,0.2435
CC1=CC(=N)NN=C1O,0.1535
C#CC12NC1CC1OC21,0.2583
C1CC(C1)C2CCC2,0.3589
CC(CC#N)C#N,0.3346
N1C2C1C1NC3C2NC13,0.2793
CCC1CC=CC1OC,0.2586
O=CCN1CC2CC12,0.199
COC1OC(C)(C)C=C1,0.2622
CN=C1CCC=CCO1,0.2394
OC12C3CC1N3C21CC1,0.3094
CN=C1CCC2(O1)CC2,0.2671
CC(OCC1CO1)C#C,0.2948
COc1cc[nH]c1N,0.2312
OCC1(CO1)C(=O)C#C,0.1956
CN1CC2(C1)CO2,0.2969
N#CC1COCC2CC12,0.301
Cc1cn(cc1N)C,0.2264
CC1=C(COC1=N)C#C,0.1848
CC1CCC2OC12C#N,0.2891
O=C1CC23COC12CO3,0.1982
NC1=[NH+]C(CC1)C([O-])=O,0.2489
OC1C2CNC2C1C#N,0.2748
CC(C#C)C(C=O)C=O,0.1993
OCC1CC=CCC=C1,0.2531
COC1COC2C(O)C12,0.2904
CC12CC1OC(O2)C#N,0.2837
CC1C2OC3C2OC13C,0.3072
C1C2(N1CC=O)COC2,0.2203
CCOCc1cnno1,0.2326
CC1COC1(CO)C=O,0.2095
CC(C)(C#C)C1CO1,0.3098
C(=O)C(=O)C(=O)NC=O,0.121
CC1CCC2(O)CC12O,0.2929
C1C2C=CC1C1OC21,0.2374
c1c(nn[nH]1)OCCO,0.2255
CC1=CCCC=CC1=O,0.1807
CCC(C)(O)CC(C)O,0.2999
NC1=C(O)C(=N)N=NN1,0.1536
O=C1C2CC3CC1C2O3,0.2162
CC1OCCC(C)=C1,0.26
CC1C2CC(C)C(=O)C12,0.2215
CC1(O)C2NC1C21CO1,0.3073
CCC(OC(C)=N)C#C,0.2882
CC(O)C1(C)CCO1,0.3028
CC1CC(=O)C11CC1O,0.2167
N=CN1CC1(C#N)C#N,0.244
CCOC1COC11CC1,0.3006
CC(C)C1OC2CC1C2,0.3239
CC(O)C1=NN(C)N=N1,0.243
CC1(O)CCOC1C=O,0.2158
C1CCC(C1)C(=O)C=O,0.1559
C1CC2NC2COCO1,0.3047
CC(C)C1COC1C#N,0.2784
c1c2n(cn1)C(=O)NC2,0.2211
NC12CC1(O)COC2=O,0.2466
OCC12CCC=C1CO2,0.2361
C1N2CC11CC3NC3C21,0.286
COC1CC2OC(=N)C12,0.2811
CC12C3N1C1=NC2C3=C1,0.1257
CC(C#N)C1CC(=O)O1,0.2872
O=C1COCC2(CO2)C1,0.218
OC1=C2CCN2C(=O)N1,0.223
CC12OCC1OCC2O,0.294
c1c(cn(c1O)C=O)N,0.1689
CC12CC(CC1)C2=O,0.2285
C1C2NCCN=COC12,0.2561
CC12OCOC1(C)C2O,0.2955
CC(O)C1(C)OC1C=O,0.2174
CC1(O)C2CC3(CC3)C12,0.3146
C1C2C3CC4OC4C2C13,0.3419
CC(C#N)C1CCOC1,0.2948
CC12CC(CC1C=O)O2,0.2197
OC1C2C3NC3CC12O,0.2798
c1nc2c(o1)nno2,0.1919
C#CCC#CCCC=O,0.2213
OC1C2C(C#N)C2C1=O,0.2093
N=C1OC2CC1COC2,0.2855
OC1(CC2CC12)C1CO1,0.3211
CC1C(=O)NCC1=NO,0.238
OC1=NC(=N)C=CC=N1,0.1502
C1CN1CC#CC=O,0.1928
OC1CCC2OC(=N)C12,0.2867
CCC(C)(CC)C(=O)N,0.2727
NC(C#N)C1(CC1)C#N,0.2802
O=C1CC2OCC2=C1,0.1907
CC1OCC(O1)C1CO1,0.3384
CNC1(C[NH2+]C1)C([O-])=O,0.2484
CN1CC1C1=CN=CO1,0.229
CCCC(CC)NC=O,0.2825
COCC(=O)NCCO,0.2642
CC12CC(C)(C1)CCC2,0.3472
CC1OC2C1C2C(C)=O,0.2187
CC1C2CC(C)CC12O,0.3206
CC(CO)C1CCC1C,0.3377
CC1C=CC2C(O)CN12,0.2338
Cn1c(c(c(n1)N)N)O,0.2477
OC1CC1(O)C1COC1,0.2993
CNC12C(C)C1OC2=N,0.2482
CCC1(CC1)OC(C)=N,0.2866
CNc1ccc([nH]1)OC,0.2311
c1c(non1)C2COC2,0.2211
CCC1(CN1)C#N,0.2955
OC1C2C3OC(=O)C2C13,0.2704
O=C1C2CC3C4C3C1C24,0.2129
C1CC11C2CC3CC1N23,0.2867
CCOC1CCOC1,0.3267
CC1C(O)C2(CN12)C=O,0.213
C#CCC(C=O)C=O,0.2061
CC12CC3(O)C1NC23,0.2945
CC1(OC(=O)C1N)C#N,0.2489
OC12CN3C4C(C14)C23,0.2841
OCC1OC2CN3C2C13,0.3088
C1C2CC3=CC1N1C2C31,0.1708
CC1=CC2CC1C1OC21,0.2367
CCC1(CC)OC2CC12,0.3139
C#CC1OC2CNC12,0.2506
CC12CN3C4C(O1)C4C23,0.2734
CNc1c([nH]cn1)C#N,0.1846
CCc1cccnc1N,0.2004
CC1C(CC1(C)O)C#N,0.3065
CC(CC1CO1)OC=N,0.2804
c1c(c2cn[nH]c2[nH]1)O,0.2121
CC12C3CC(N13)C2=O,0.2337