smiles,gap
CCN1C2C3OC2C13,0.2855
c1[nH]c2c([nH]nc2n1)N,0.2103
COc1[nH]nc(n1)N,0.2472
CC(C)C(=NO)C(C)C,0.257
CC1C2CCC1(C)C2O,0.3312
O=COCC(C=O)C#C,0.2208
C1C23OC=NC12C1OC31,0.2144
c1cc(c(c(c1)N)N)N,0.2124
CC1(C#N)C2NC(=O)C12,0.2375
C1CC(C1)C2(CCC2)O,0.3196
CC12C3C4C(C14O)C23O,0.2827
Cn1cc(c(c1)O)O,0.2319
CC1CC(=O)COCO1,0.2179
Cc1[nH]c(cn1)CC#C,0.2416
COc1c2n(nn1)CC2,0.2255
Cc1c(c([nH]n1)O)NC,0.2534
N=C1OC(C#N)C2CC12,0.2745
c1c(c(oc(=O)n1)F)N,0.1559
CCNC(=O)C1CC1O,0.253
CCc1ccnc(n1)O,0.2147
CC1=C(NC=N1)C1CO1,0.2342
O=C1NC(C#N)C2CN12,0.2766
N=C1OCC2CC3C2N13,0.2712
CC(=O)C1CCOC1,0.2312
N=C1CC(=O)CN1C=O,0.1998
C#CCC1(CN1)C#C,0.2812
C#CCCN(C=O)C=O,0.2153
OC12C=CC3CC1C23,0.2367
Cc1c(c[nH]c1C#N)N,0.1862
CC1CC1(O)C1CO1,0.3239
CCC12OC3CC1CC23,0.3216
CC1CC=CCC11CO1,0.2686
FC1=NC(=N)N=C(F)O1,0.2361
C1C2CC3(CC4NC34)N12,0.3041
c1cn2c(n1)CCC2,0.2512
O=C1CCC2(CCO2)C1,0.2204
N1C=CN=CC=CN=C1,0.1777
COC1OC(=O)C=C1C,0.2229
CC12CC(C)(C1)OCO2,0.3247
OC12COC1C(=O)C=C2,0.1748
CC12CN1CC1OC21C,0.2948
OC1C(O)C2OCOC12,0.2931
CC1C2CC2C2COC12,0.318
Cc1c(c(n[nH]1)C)C=O,0.2071
CC12CC(C1)C2C(N)=O,0.2664
CC12CC3NC3(C)C1N2,0.3203
C#CCc1cc[nH]c1N,0.2363
c1nc(nnn1)O,0.1675
CC(O)C(CCO)C#N,0.3117
C#CCC1(CC1)C#N,0.3005
NC1=CC(=O)C2CC1O2,0.187
CC12CC(O)C(O)C1N2,0.2874
CC1OCC(C)(C)C1O,0.3045
CC1NC1(C=O)C1CC1,0.2186
C1CC(=NCCO)OC1,0.2596
CN1CC(O)C1=O,0.2678
N=C1NN=CN=CC1=O,0.1412
OCC12C3C4CC1C4N23,0.3057
CC(C)C12CC1(C)CO2,0.3027
c12c(n[nH]c1[nH]nn2)N,0.2007
OC1C(COC1=O)C=O,0.2273
COC(=O)CCC1CO1,0.2829
C1C2CC(C12)C1CCO1,0.3256
C1CC2CCC3OC23C1,0.3296
CC12OC3C4C(CC14)C23,0.3183
CC12CC1C1OCC1C2,0.3155
CCN=C1N=CNN=N1,0.165
N=CN1CC1(C=O)C#C,0.2102
CN(CCOC=N)C=O,0.2678
CC(O)C1N2CCC12C,0.2966
CC12C3C(N=CN13)C2=O,0.1988
CN1CCCC(O)C1=O,0.2605
c1cn(cn1)C=O,0.1969
OC1C2CC1C21CO1,0.312
C#CC1OC2CC1CO2,0.2836
COC1C2OC(=O)OC12,0.3065
CC1C2N3CC3C12C#N,0.2467
N#CC1CC2C3CC2C13,0.3425
C1C2C3C=CC1C1C3N21,0.2453
O=CCC12CC1CC=C2,0.2141
COC1CC2C(O)C2O1,0.2961
CN=COCCOC,0.277
N#CC1CC(C1)C#N,0.3194
OCC1OC(CO)C=C1,0.2413
O=COC(CC#N)C#N,0.2801
c1c(nc(c(n1)N)O)F,0.1748
CN1CC(=N)N(C)C1=O,0.2435
CC1NC1(CC=O)C#C,0.2179
O=C1CCC2OCC2O1,0.2734
CC1(C)CC(O)C2CN12,0.2972
CC1(O)C2C3NC3C12,0.2729
C(CO)c1c(non1)N,0.2122
OCC1NCC1=O,0.2163
CCC1OC(=NC)C1C,0.278
OCC1CCN2CC2C1,0.2891
CC12C3C4CC1(O)C2C34,0.2837
CC1COCC=C1C#C,0.2108
CC1CC2(CC2O)C1O,0.3049
CN=COc1cocn1,0.2198
CC(=O)C1(CN1)C#N,0.2327
ON=C1C2C3CC1CC23,0.2498
CC12OC(=N)C1C1NC21,0.2693
C#Cc1ccnc(c1)F,0.2052
O=C1C2COC2C11CO1,0.1954
CC(=O)NCC(=O)C#N,0.1629
OC1C2CN2C(=O)C1=O,0.1487
O=C1OCC2C(C#C)C12,0.2619
CCc1c(nn[nH]1)OC,0.2172
C#CC(=NO)CC1CC1,0.2065
OC12CC1C(O)(C2)C#N,0.2886
c1[nH]c(c(n1)N)O,0.2385
NC1=C(O)N=NNC1=O,0.1578
CCN1CC(N)C1C#N,0.2544
CC(=O)n1nc(nn1)O,0.1994
CCC1(O)COC1C#C,0.2703
c1c([nH]cn1)C2CCC2,0.2454
OC1CCCC11CCO1,0.2995
CC(C)C1C(C)C1(C)O,0.3095
CC1=CC(C)(O)CC1=O,0.1954
CC1C2(O)CC1(O)C=C2,0.2401
C1CC2OC1CC1OC21,0.3279
C1CC23OC2CNC3=N1,0.2422
CC1=C(C)C(CO)CC1,0.2534
CC1(C)CC1C1CCC1,0.335
c1coc2c1CC=C2,0.1794
CC1=C2NCC2OC1=O,0.2003
CC12C3C4C=C1CC4N23,0.1222
CCC1(NC1C#C)C#C,0.2544
CC12CC3C(O)C(C1)N23,0.2804
CC1(CN1)C1=CC=CO1,0.2297
C1C(CO1)(C(=O)N)N,0.2625
CC(C=O)C1NC1C=O,0.2214
C#CC1NC1CC1CC1,0.28
OC1C2C1C1OCC21,0.3043
CN=C1OC(C)CC1C,0.2721
CC1CN=C(C1)OC=O,0.2426
OC1CC11CC2CC12,0.3043
COC1OCC=CC=C1,0.1916
OCC12CCC3C1CC23,0.3369
OC1C2C3CC1CN23,0.3027
CC12OC3(C)C1CC23,0.3192
CC12CC3(C)C1CN23,0.3202
OCC1=NON=NC1=N,0.1754
CN=C1OC(C)OC1=O,0.1974
CC12CN1C(=O)C1CC21,0.2352
CNc1c(n[nH]c1O)N,0.2542
Cc1ccc(c(=O)[nH]1)F,0.1774
CC12NCC1C2(N)C#N,0.2661
CC12NC3C(C1=O)C23O,0.2275
ON=C1CC2C(O)C12,0.2438
OC12COC1C1COC21,0.2875
CCc1ccccc1,0.241
CC1NC(=O)C1(N)C#C,0.258
CC12C3CC1(CN23)C#C,0.2619
CC1COC(=N)C2NC12,0.2637
CCC1C2COC(C)C12,0.3229
OC1C2CC1(O)CC2O,0.3162
CN(C)C(=O)NCC#N,0.2646
C(C#N)N=C(C#N)N,0.2242
CC#CCc1cc[nH]c1,0.2504
CC12C3CC1(NC23)C#N,0.2522
FC(F)(F)C1(CN1)C=O,0.2263
CC12C3CC=C1COC23,0.1997
O=C1OC2COC12C#N,0.2354
c1c[nH]c(=O)cc1F,0.1857
CC12CC3(C)C1CC23O,0.3177
O=CC(CN1CC1)C#C,0.2128
O=C1C2CC3(C2)OCC13,0.222
N=C1NC=NC11COC1,0.2194
CC(O)C1CNC(=O)O1,0.3134
c1c-2n[nH]nnc2cn1,0.1295
CN=C1OCC2C1N2C,0.251
CC(C#N)N1CCC1,0.2676
CC1OC11C2NC1C=C2,0.2233
CCC1(CCO1)C(C)=O,0.2159
CC1NC(=O)NC1(C)C,0.306
CC(=O)N1CC(C1)(C)C,0.2684
CCC(=O)C1(CN1)C#C,0.2241
CC(=O)C(C)(C)CC#C,0.2284
COC1CC2CC2(C)C1,0.3268
CNC1(CC1)C(=O)C#N,0.1586
C1N2C3CC4CC2C13C4,0.291
O1C2C1C1OC21,0.2955
CCn1c(c(nn1)O)O,0.2194
O=C1NCCC2OCC12,0.2636
O=C1C2C3CC1(C#C)N23,0.2257
OC1CNC2=C1N=NN2,0.2214
CC1C(O)C1([NH3+])C([O-])=O,0.2672
c1c(c(n[nH]1)C#N)C#N,0.2319
OCCC1(CO)CN1,0.3116
CC1OC1C1=NNC=C1,0.2497
CC1C2C3CN3C12C#C,0.2386
CC1CCC2C3CC3C12,0.3149
C1CC2CCC=CC2=C1,0.1948
C1C2CCC3OCC1C23,0.3086
OC1CC(=O)CC11CC1,0.2186
C1C(CC(=O)C1=O)CO,0.1429
CCC(C)C1(C)CC1O,0.3301
COC(C=O)C1CC1O,0.2114
CN=C1COC(O1)C#C,0.2705
C1CC1C(=O)C(=N)N,0.1845
CC1CC(C)(C1)OC=O,0.2764
OC1CNC2C1OC2=O,0.2368
CN=COCCC1CC1,0.2728
Cc1ccc(nc1)O,0.2063
O=CC1CN=C2OCC12,0.2143
C1NC11CCCC2NC12,0.2989
C#CCCN(C=N)C=O,0.226
OC12CC3C=CC(C1)C23,0.2524
CN1C(CO)C1C#N,0.2595
CC1CN1C1(C)CC1C,0.2998
CN=CNC(=NC)C#N,0.1826
COC12CC3C1C(C)C23,0.3388
C1C2C3C2C2C1OC32,0.3092
Cn1cc(nc1O)N,0.2299
CCN1CCCC(=O)C1,0.2048
O=C1C=CC2C3CC12N3,0.1734
CC(=O)C1(C)COC1=N,0.2259
C1C2CC3CCC2C13,0.3663
CCCC(=O)N1CC1C,0.2562
CC1OC1C#CC#C,0.2149
C#CC1CC(C1)C#N,0.2891
CC1(O)C2CCC12CO,0.3017
CCC12CC1CC2(C)O,0.3086
CC1(C)OC1(C=O)C#N,0.2139
CC(C)OC(C)CCO,0.3191
CC1OC2C3NC3C12C,0.2937
c1c(c(oc1N)O)N,0.2141
NC(=O)C1N=CN2CC12,0.2258
CCCc1cc(c[nH]1)C,0.2412
N=C1NC(=CO1)C1CC1,0.2183
CC(=O)C(C#C)C#N,0.2216
CC1CC2CC1COC2,0.3203
CCC12NC(C=C1)C2=O,0.2454
O=C1CC2CC2C=CN1,0.2083
COCCCCOC=O,0.2695
CC1=NC2CCC2(C)O1,0.2639
CC12CC1C1C=CCC21,0.2626
C1CC1(C#N)C(=O)C#N,0.208
N#CC1CC2(CN2)C1,0.2865
CC1CC(C1)C1CC1O,0.3303
OC1=C(F)N=CC(=N)O1,0.1442
NC(C(N)=[NH2+])C([O-])=O,0.2317
Cn1cnc(c1O)C=O,0.1984
OC12CCOC1C1OC21,0.2889
CNc1c[nH]cc1O,0.23
CC12OC1(CC2=O)C=O,0.1926
CC(CC#C)C(C)(C)O,0.3083
CC1CC2CC(=O)C2C1,0.2155
CN1CC2CCC(=O)C12,0.1951
CC1(CC(=O)C1)C2CC2,0.2208
CC1CC=CC2OC2C1,0.254
CCC#CC(=O)NCC,0.2337
CC1(CN1)C(=NO)C#C,0.204
CC12C3OC1CC(=O)C23,0.2228
CC1(C)OCC1(C)C#N,0.286
CC1CC1C(=O)C=O,0.1563
CCN1CC1C1CC1C,0.3015
COCC1C(C)C2CN12,0.3042
C1OCC11C2CC1OC2,0.3131
CC12CN1C(=O)NC2=O,0.2355
CN=CN(C=O)C(=N)N,0.2129
CC1C(C=CC1=O)C#N,0.1903
C#CC12CCOCC1O2,0.2757
CC1OCC(N)C(=O)O1,0.259
CC12COC(CC1O)O2,0.3137
CNC(=O)COCC#C,0.2651
CC(C)CCN1CC1,0.3142
Cc1cc(oc1NC)C,0.212
N=COC12CN(C1)C2,0.2721
OC1=CC=CC(=N)N=C1,0.1441
CC#CC(CO)C(C)O,0.292
C(C#CC(=O)N)NC=O,0.2292
N#CC1OC23CN(C2)C13,0.2363
O=C1NC2C3CC(C3)C12,0.2734
OC1C2C3C4C=C1C2N34,0.18
O=C1OC2C3C=CN1C23,0.2155
CC(CO)CC1CCO1,0.3198
CCC1C2C(O)C2C1=O,0.2245
C1CC11CCOC2CC12,0.3177
OCC1=CC2C3C1CN23,0.2279
c1cncc2c1non2,0.1638
O=CC1NCCNC1=O,0.211
OC12CC1(O)CCC2,0.297
CCN(C=O)C(C)C#N,0.2719
CCCC(=O)C(C)OC,0.2292
CC1(CN1C(N)=O)C#N,0.2812
NC(=O)C1C2CC(=O)C12,0.2281
CC1(CO1)C(O)CC=O,0.2237
CC1OCC(C=O)C1O,0.2237
OC(CN1CC1)C1CC1,0.294
CC1CC(C1)C(=O)CO,0.2374
C(=O)Oc1c([nH]nn1)O,0.2278
c1(nnc2n1nno2)N,0.1616
CC(C)N1CC2(C1)CO2,0.293
O=C1C2CC1C2CC#N,0.2517
CCC12OC3CC1C2O3,0.3284
OCC(=O)C1CCOC1,0.2279
CC1OC(C=O)C=C1,0.203
CC1C2OC=NC12C#C,0.2465
CCC1C2OC1C2C=O,0.2037
O=C1CC=CC1C1CN1,0.2169
O=CN1CC2NC2C=C1,0.2041
N#CC12CC3OC3C1N2,0.2771
C#CCOCC1CO1,0.2888
CC1CC(C=C1)C(C)=O,0.214
OC1C=CC2OC12C#C,0.2271
CC1C2CC1C(C)C2C,0.3638
CC1OC(C2CC2)C1C,0.3204
N=C1OC2C3CC12CO3,0.2635
NC1=NOC(=N)C(=N)O1,0.1876
CC1(CCCC1O)C#C,0.3123
CC1C2OC3(CC3)C12,0.3036
CCC12OC(C=C1)C2C,0.2324
O=CC(=O)C12CCC1N2,0.1585
CC1C(O)CCC1=NO,0.2488
N=C1OC2C3C4NC13C24,0.2603
CCC12CN1C(C2)C=O,0.2158
N#CC1OCOC1C#N,0.2882
N=C1OC2OCC3C2C13,0.2789
COC1CC11COCO1,0.3006
COC1(CO)CCCO1,0.3181
CC(=O)CNC(=N)C=O,0.1723
C1OCC2NC12,0.3149
O=CC12C3C4OC1C4N23,0.2182
c1c2c([nH]n1)OCOC2,0.2484
OCC(CC#N)C=O,0.2249
CC1=CC2C3CC2(C1)O3,0.2384
C1C(CN1)(CC#N)C#N,0.2653
CC(C)(CNC(=O)N)O,0.2957
CC(O)C#CC(C)C#C,0.2852
C#CC12CC1C(O2)C#N,0.2374
COC1CCC(O1)=NC,0.2757
OCC12CCN3CC1C23,0.2986
N=C1COC(=O)O1,0.281
C1C2CCC3CCCC123,0.3361
c1cc(cc(c1)F)O,0.223
CC(C)C(C)(C)C(C)O,0.3283
CC1NC11C2C3OC2C13,0.3051
CC1OC2CC12CC=O,0.2074
CC1OCC(CC#N)O1,0.305
C#Cc1c[nH]cc1N,0.2031
OCC1CCC2OC12,0.3342
CN1C2CCC1C2=O,0.2375
CC1OC(=N)C11CCO1,0.2611
CC12C3CC1OC2CC3,0.3131
OC1(C=O)C2NC(=O)C12,0.194
O=CC1CCC1C#C,0.2234
CC1C2N3CC3C12C=O,0.2095
c1c2c(co1)C=CC2,0.2001
CCOC=NCCC=O,0.2234
c1c(onc1OC=O)N,0.2183
COCC(C)(O)CC#N,0.3106
CC(C)Nc1n[nH]nn1,0.2046
CC12CC3C1N3C2,0.314
OC1C2CC2C1C1CC1,0.3132
CC(C)CCOC=NC,0.2728
CCN1C2CC2C1C#N,0.2415
Cc1ccc(=O)[nH]c1C,0.1704
CC1OC2CCC2=C1,0.2362
CNC1(COC1=N)C#C,0.2477
CC1CCC(C1)C=O,0.2293
CC12CC1C1(CC1O)C2,0.3086
COC1C(CC1=O)C=O,0.2015
CCc1ccc(nc1)O,0.2065
CN=C1OC(C)C1(C)C,0.2816
c1nc2n(n1)CC2,0.2752
CC#CC1C2CN=CN12,0.2267
CCOC1(CC1O)C#N,0.2745
CC1CC(=O)NC(C)=N1,0.2366
COC1CC2C1NC2=O,0.2693
CC12C3C(C=O)C1CN23,0.2255
CC1OC2CC2C(C)O1,0.3308
NC(=O)N1CCC1=N,0.2466
C#CC12OC(C=C1)C=C2,0.2018
C(=O)c1c([nH]c(=O)[nH]1)N,0.1634
O=C1CC2NC2C11CC1,0.2265
Cc1cc(=O)ocn1,0.1981
N#CCCC1CCOC1,0.2924
CN1CCNC1=O,0.295
CNc1c(cc([nH]1)N)O,0.2243
CC1CCCC11CO1,0.3293
CCC1(CC1)C(F)(F)F,0.3821
N=C1COC(=O)OCO1,0.2728
OCC1CN1C(=O)C#C,0.2139
CC(CCC=O)C#N,0.2278
N#CCC1C2CC1OC2,0.283
N=C1NC=NC(=N)C=N1,0.1721
CN(C=O)C12CN(C1)C2,0.2701
COCC(C)C(=O)CO,0.2321
CCOCC1CCC=C1,0.264
CC(O)C12CCCC1O2,0.3202
CN(C=N)c1cocn1,0.2051
ON=C1C2C3C=CC1N23,0.2009
CC1=C(C(=O)CNC1)C,0.1682
CCCC(O)(CC)C#N,0.3111
COCC1(O)CC(C)C1,0.3262
N#CC1CC1C1CN1,0.2747
CCNCC(O)C#N,0.28
CC1(O)C2CC1C2C#C,0.2797
CN1CC(C1)NC(=O)N,0.2734
O=C1NC2C3CN(C3)C12,0.258
CC#CC1(CC1)OC=N,0.2635
c1cc(n(c1)C2CC2)N,0.2267
CC#CC1=COC(=N)O1,0.1894
NC(=O)C1CC(C1)C=O,0.2257
CC1C2CCC1OC2,0.3128
CC12CC1C1CN1C2=O,0.2361
c1cnc(c(c1F)O)O,0.2132
CCC1CC(=O)OC=N1,0.2491
OCCC1OC1CO,0.335
C1CC1(CC=O)O,0.2209
C1CC2(OC12)C1COC1,0.3246
CC1N2C3CC2C1(C)C3,0.3068
C1CN1C(=O)CC=O,0.2213
OC1(C=O)C2OCOC12,0.2039
CC1(C)OC2CC12C#C,0.264
ON=C1CC(C1)OC=O,0.2469
CC(CO)C1C(C)N1C,0.2852
C1C2C1C1COC3C2C13,0.2994
c1c(nnc(n1)F)C#N,0.1654
CCC1=CC(OC1)C#N,0.2532
CC1C2CC3N2C13C#N,0.269
C1C2C1C1OC3C2OC13,0.2983
CC12CC3C(C1)C23C#N,0.2742
CC12C3OC4C(C13)C24C,0.312
CC12COC(C#N)C1N2,0.2764
NC(=O)C(C#C)C1CO1,0.2647
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