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
CC1(CCC1=O)OC=N,0.2014
C#Cc1ccoc1CO,0.2096
c1cnnc(n1)OC=O,0.1667
C1C(=O)C=CC1=O,0.1555
OC(C#N)C12CCC1O2,0.2741
CC(CO)N=C(N)C=O,0.1768
COC(C)(C#C)C#CC,0.2728
C#CCOC(=O)NC=O,0.2443
O=C1OC23CC(C2)C13,0.2564
C(=O)c1nc(on1)N,0.187
OCC1C2NC2C1=NO,0.2314
CC1C(O)C1OC=N,0.2531
CCC1(C)C(C)OC1=N,0.2921
CCCC(C)CC(C)O,0.333
N#CCC1C2C3CN1C23,0.2733
CC#CC1C2C3CC3N12,0.2445
CC1C2CC(O)CC12,0.3235
C1CN(C1)C(C=O)C=O,0.1985
CC1(OC1CC#C)C=O,0.2194
CCCCC#CCCC,0.3029
C[NH+]=C(C)NCC([O-])=O,0.2536
CC1CC(C)=C(C)C1O,0.2532
OCC12NC1C1CC2C1,0.2894
CCCN1C(C)C1C#C,0.2574
CCC1=CC(O)C(O)C1,0.2524
C1CC1CN=C2CCO2,0.2753
CCc1c(c(no1)O)N,0.2304
CC(=O)Nc1n[nH]nn1,0.2238
COC1CC(C)C1C=O,0.223
CC12NC1CC21CC1,0.2995
CC(CCC#N)C#C,0.2983
c1nc(nnn1)N=CN,0.1632
CC12CC3C4C3C1CC24,0.3481
OCC1C2CC1(C2)C#C,0.3003
CC(C)C1(O)C(C)C1O,0.3077
C1CN(C1)C(=O)NC=N,0.2495
CC1CC11CC2OCC12,0.314
OCC1OCC2CC1O2,0.3173
CCOCCCC=O,0.2302
C1CC23C4C5C4C12OC35,0.2845
Cc1cc([nH]c1CO)C,0.226
Cc1nnc(o1)C,0.2611
OC12CCC1CC2C=O,0.2177
OC1CC1OC=N,0.2575
CC1(C=CC2NC12)C#N,0.241
O1C2C3C4C3C1OC24,0.3507
OC12CC3CCCC1C23,0.3184
COCC1(C)C2COC12,0.3131
CC12CCC1N(C2)C=O,0.2647
CC12CC1NC(C=O)=N2,0.1617
CC1=NCC2OCC2O1,0.2661
C(c1c(onn1)CO)N,0.2009
C1C2C3C4C3C2C2C4N12,0.2936
CC(C#C)C1C(O)C1O,0.2811
CC1C2OCC3OC2C13,0.3002
N#CC12C3CN1CC2N3,0.2363
COc1cc[nH]c1N,0.2312
O=C1CC2OCC2CO1,0.2699
OCC1(CO1)C1CN1,0.32
CCC1(CC#N)CO1,0.3096
N=C1OCCC(=C1)C#C,0.1809
c1c(c(n[nH]1)O)CO,0.248
OC1C(O)C(O)C1O,0.3092
NC(=O)C1CNC(=O)C1,0.2547
OC1C2NC(=O)C1C2=O,0.2102
OCC1=CC2OC2C1=O,0.1773
C1C(CN1C(=O)N)C#N,0.2685
CCC(O)C(CC)=NO,0.2538
CN=C1NC(=N)ON=C1,0.1764
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
Cc1c[nH]c(c1C#C)C,0.2148
OC1CCCC(O)C1,0.3336
CN(C)C(=O)CC=O,0.2279
CC#CC12COC1CN2,0.2516
CC1CC2NC2C1CO,0.3076
CCC(O)CC1CN1C,0.2868
CCC1OC(=O)C2OC12,0.2504
CC(=O)OCCO,0.2829
OC1C(C#N)C1(O)C#N,0.2638
O=C1CCCC(N1)C#C,0.2631
CC12CC3(O)C1CC23,0.3331
CCC1C(C)OC1C=O,0.2087
c1coc(n1)CCC#N,0.2444
CC1C2CC(=O)CC12O,0.2222
C(CC=O)C=O,0.2193
CC12CC(C)(C1)C2(C)C,0.3494
CC#CCCCC(=O)C,0.2311
c1nc(c(c(n1)F)N)N,0.2102
CN=COC(=O)C1CN1,0.2363
COC1CCNC1=O,0.2503
C1C=C(CC1=O)CO,0.225
CN=c1n(cno1)C=O,0.1905
COC1(C)CC2OC12C,0.3244
CCC(C(C)[NH3+])C([O-])=O,0.1451
C1c2c(nc([nH]2)O)CO1,0.2448
NC12C3C1C1=NC2CN31,0.1599
CC1OC2(CC2)CC1=O,0.2179
CN1C2CC3NC3C12C,0.2734
CCOc1cn(nn1)C,0.2215
COCC(OC=N)C#C,0.2694
Cc1cocc1CCO,0.2411
C1CC1(COC=O)C=O,0.2307
C[NH2+]CCCCC([O-])=O,0.2746
OC1CC1C1(O)COC1,0.2778
CCC1OC2C1C2(C)C,0.3119
CCC12CC(C)(C1)O2,0.3222
CC(=O)C(O)CC1CO1,0.2354
OC1(CC#N)CCC=C1,0.2622
CC(C1CC1)C1(O)CC1,0.3333
C[NH2+]C1(C)CC1C([O-])=O,0.2702
C1NC11CCC2CC1O2,0.3074
COCC#CC1CN1,0.2607
CCc1c(non1)CC,0.2529
c1c[nH]c2c1onc2N,0.2126
OC1CC(C1)N1CC1,0.3141
CC(O)C1CCN=CO1,0.272
NC12CC1(OCC2)C#N,0.2509
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
c1c(ocn1)N(=O)=O,0.1908
CC(C#C)C1(O)CC1,0.2964
C(C1CO1)N1N=NN=N1,0.2502
N#CCC1CCC=C1,0.2643
N=C1OC2C3CC1CC23,0.273
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
c1c[nH]c2c1ncnc2,0.1984
c1cc(=O)[nH]c(c1N)F,0.16
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
c1(c(nno1)N)C(=N)N,0.1648
CC1CC1(O)C1CN1C,0.2774
COCC(C)(OC)C#N,0.2813
Cc1c([nH]c(n1)N)C#N,0.1989
CC12CC3C(C1)C3C2,0.3437
NC(=[NH2+])C(CC#C)=N[O-],0.1378
C1OC2C3NC3COC12,0.305
C1CC1CC2OCCO2,0.3415
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
N#CC12CCC1C1CC21,0.2779
O=C1C2C3OC1C1C3N21,0.2038
CC(=O)NC1CC2OC12,0.2743
OCC12CC3C1N3C2,0.3
N=COCC1OC1C=O,0.2168
O=C1ON=NC=C1C#N,0.1572
CC(C)OCC1CO1,0.3331
CCC1OCC1OC=N,0.2713
O=C(C#C)C1CCO1,0.19
CCC1(C)CCC2OC12,0.3349
N#CCC12CC3C(O1)C23,0.2704
Cc1c[nH]cc1OC=O,0.227
OCC1=COC(=N)N=C1,0.162
CC1CN2CC2C(=O)N1,0.2489
N=C1CC(CNC=O)O1,0.2786
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
N#CC1CC2CCC2O1,0.2897
C1CN=COCCC=C1,0.2513
O=C(C#CC#C)C1CO1,0.1786
C(C(=O)N)(C(=O)N)O,0.2476
CC1CC2OC3C2C13O,0.2813
CC1(C)CC1C1COC1,0.319
CC12COCC3OC1C23,0.305
CC1CC11CN2C(C)C12,0.2942
CCOCC(OC)C#N,0.2854
CC1OC1(C)CC1CC1,0.3406
CC(C#C)C1(C)CCC1,0.3099
CCC1C2C(C)C1C2O,0.3238
CCC(C)C(=O)CC#N,0.2272
CCN1CC2(CC12)C#N,0.2476
COC1(CO)CC1CO,0.313
Cc1cc(n[nH]1)N,0.232
C1C2OC2C2=NNC=C12,0.2505
CC1=CCCN=COC1,0.2473
CCc1c(cc(o1)N)N,0.213
C#CC(=O)NC1CC1,0.2283
N=C1CC2(CC2O1)C#C,0.2653
C1OC1C12CC1COC2,0.341
OC1(CCC2NC12)C=O,0.2033
N=C1NN=NNC1=O,0.2013
OC12CC1(C=O)N1CC21,0.2026
FC1=NON=C(F)C1=N,0.182
CC12NC1CC=C2,0.2462
CC1C2CC2(C)C1C#C,0.2977
CC1N(C=O)C(C)C1=O,0.2132
O=C1CC23CC12COC3,0.2293
CC12OC1C(=O)CC2=O,0.212
CN1C2C3OCC3C12C,0.2738
C#CCCC(=O)C#C,0.1991
OC1=NC(=N)C=CC=C1,0.1499
CC1CC2C(C1)C2C=O,0.2227
CC12CC1C=CCC2,0.2441
C1C2OC1C1=C2ON=N1,0.1672
CN1CC(C1)(C#C)C#N,0.246
CC1OC2C1C2(C)C#C,0.2703
CC(=O)NCC1(C)CN1,0.2741
CCC(C)(C=O)C1CC1,0.2239
CCC12CC(=O)C1N2C,0.2098
CC#CC1CC1C,0.282
C1CC23COC(CO2)C13,0.3046
CC(N)(C#N)C1CCO1,0.2894
CCn1ccc(c1)N,0.2241
CC1=C2CC3C2C2C1N32,0.1762
CC1CC1C(C)(O)CO,0.308
OC12C(C#C)C1N1CC21,0.2556
C1OC11CC=C2CCC12,0.2465
COC1CC1(C)C#CC,0.2759
CC(CCC#C)C1CO1,0.3146
CC12CC1(O)C(C2)C=O,0.2135
CC(=O)NCC#C,0.272
NC(=O)C1CCOC1=O,0.2523
c1c(c(c(cn1)O)O)N,0.2188
O=C(C#N)C1(CO1)C#C,0.1891
O=C1NCC(CO1)C#N,0.2831
CC1C2CC(=O)C1C=C2,0.2048
OC1CC1C(=O)NC=N,0.217
Cc1ccc(nc1)N,0.1951
CC(N)(CC1CN1)C#N,0.2737
CCC1CC=CCC1C,0.268
OC12CC1(C#N)N1CC21,0.2538
OC1C=CC2(CC12)C=O,0.2246
Cn1ccnn1,0.2591
Cc1c[nH]c(=O)n1C,0.2306
C#CC1CC=CC1,0.2652
OCC1CCC(O1)C#C,0.2846
OCCC[NH2+]CC([O-])=O,0.2693
C1C2OC3CC2C13,0.3369
COCC(C)C(C)OC,0.3322
OCC(C=O)N1CCC1,0.2126
CC1OC2C(OC12)C=O,0.211
CC12CCC1C2(O)CO,0.3036
C1CN(C=C1C=O)C=O,0.1705
O=C1CCC2CCCN12,0.2689
O=C1CC2OC1C1OC21,0.2135
O=C1NCC=C1C1CO1,0.2165
CC1OC11CCC1,0.3335
CC12COC1C=CC2,0.2517
Cc1c(cc[nH]c1=O)N,0.1823
c1c(ocn1)OC=O,0.2312
CC1(O)C2CC1(CO)O2,0.3151
CC1=CCN(C=O)C1=N,0.2108
CC1CCOCCC1C,0.3219
CC1C(O)C(=O)N1C=N,0.22
Cn1c(c(nn1)C#C)O,0.2254
CC1CC11C2CN2C1=O,0.2307
OC1C2CC1NC(=O)N2,0.2783
CCN(C)c1c[nH]nn1,0.1969
OC1CC=C(CC=O)C1,0.2104
CCn1ccc(n1)NC,0.2208
CC12OC(=O)C1C2C=O,0.2152
c1c(cc(nc1O)F)N,0.2324
CC12CC=CC1CCO2,0.2662
OCCC12CC1CC2O,0.32
OCC1CCC11CN1,0.2936
CN1CCC1(C=O)C=O,0.1696
CC1C2C3OC3C1C2C,0.3367
O=C1OCC2CN12,0.2905
CN1CC1C1(CC1)C#C,0.2622
O=CC12CC3C1CN3C2,0.2086
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
O=CC1OC2CC(=O)C12,0.2086
Cc1c(nc(o1)C)O,0.2139
CCC(=O)C(O)C#C,0.2264
O=CC1C2CC3CC1C23,0.2213
CCC(=O)C(CO)C#N,0.2293
CC#CC(OC=N)C#N,0.2606
CC12C3CC1C1(CC1)C23,0.3287
C(CC(=NO)CO)C=O,0.2251
CC1(C)C(O)CC11CC1,0.3231
CC#CC(C)N1CC1,0.2807
Cc1coc(=O)n1C=O,0.2003
CCN(C)C(=O)C(=O)N,0.2046
CC1=CC2CC3C2CC13,0.2461
CN=C1CC2NC2CO1,0.2703
CNC(=O)N1CCC=C1,0.2137
OC1CC11C2CC1C2O,0.315
CC(C)c1cnon1,0.2575
CC1=COC(=N)C=C1C,0.1668
COc1cnc(cn1)N,0.167
CC1=C(CCC1)C=O,0.1927
CN1C2C1C1(C)CC2C1,0.307
CC1C2OC(C#N)C12N,0.2342
CC1OC1C(=O)C(C)=O,0.1513
CCC1(CCCN1)C#N,0.2823
CCC1CC2COC12C,0.3113
CNC(CC(C)=O)C#N,0.2054
c1c2c(on1)CN=C2N,0.213
CC(CO)CCCO,0.3391
CC1(CN1)C1C2CN1C2,0.3009
CC1COC1(C#C)C#N,0.2584
NC1=CC(=N)N=CO1,0.1903
CC12COC1(C)C2C#N,0.2728
CC(C)N(C=NC)C=O,0.2221
CC12CC1C(CC2)C#N,0.3135
O=C1C2C3NC(=O)C1C23,0.2237
CC1NC1C(O)C1CN1,0.2933
CC1=CCC2OC2C1=O,0.1918
C1C=CCNC(=O)C=C1,0.2157
CC1(C)CCNC1C#N,0.2667
CC1(C)C2C3C4C3N2C14,0.2998
C#CC(=O)c1[nH]ccn1,0.1682
CC12C3N1C1CC2C31O,0.2735
C1C2CCC3=C2N1N=C3,0.1976
c1cc([nH]c1C2CC2)N,0.2254
CC1C(C#C)C11CCC1,0.2828
CCC12COCC1CO2,0.3187
N#CC12CC3=CCC1C23,0.1792
N=C1NC(=N)N=NO1,0.1654
Cn1ccccc1=O,0.1777
CC(O)C1CCC1C,0.3243
CC1(C=CCN1C=O)C,0.2421
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
N#CC#CC1CN=CO1,0.2157
CC1N(C)CC1(O)C#C,0.2458
CCC12CC(O)(C1)CO2,0.3012
C1c2c(n[nH]c2N)CO1,0.2355
COc1c(ocn1)OC,0.2093
CC(C)(COC)O,0.3301
OCC12CC3C(C13)C2=O,0.2427
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