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stringlengths 1
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float64 -0.43
-0.1
| __index_level_0__
int64 1
134k
|
|---|---|---|
CC1(CO1)C1=NCCN1
| -0.2112
| 65,118
|
CC(CO)C(O)CC#N
| -0.275
| 100,802
|
CC1(CN1)C1CCO1
| -0.2407
| 14,524
|
CN1C2COC(C)(C)C12
| -0.2174
| 83,236
|
CC(C)(C=O)C(O)C#N
| -0.2623
| 56,534
|
OC1CC=CC(=O)C1
| -0.2411
| 7,767
|
CC1CCC1OCCO
| -0.2539
| 122,623
|
CC12CC3CCC(O1)C23
| -0.2361
| 72,218
|
CC#CCOC1CC1O
| -0.2342
| 53,669
|
N=C1OC2C(O1)C2C#N
| -0.2717
| 44,118
|
C1C2(N1C(=O)N)COC2
| -0.2505
| 54,992
|
CC1(NC1CCO)C#C
| -0.2377
| 120,567
|
CC1OC(CO)CC1O
| -0.2397
| 112,705
|
CC1CC1C(O)CO
| -0.2519
| 13,618
|
CC#CC(C=O)C(C)O
| -0.2468
| 52,737
|
OCC1(C#C)C2COC12
| -0.2361
| 103,059
|
CCC12CC(C1)(O2)C#C
| -0.2367
| 106,335
|
CC(=N)NC(=O)OC=N
| -0.2665
| 55,579
|
C#Cc1cc(=O)nc[nH]1
| -0.2372
| 24,800
|
CC1=CCOCC2NC12
| -0.2336
| 75,570
|
Cc1c(cno1)N
| -0.2104
| 3,656
|
CC(NCC1CO1)C#N
| -0.2472
| 62,042
|
c1nc([nH]n1)NC2CC2
| -0.2153
| 123,793
|
CCC12C3C4N3C1C24C
| -0.203
| 105,991
|
COC1CN(C)C(=O)C1
| -0.2346
| 112,686
|
N=C1ON=CN1CC=O
| -0.2372
| 129,301
|
Cn1ccc(=NO)cn1
| -0.1814
| 22,018
|
Cc1nc(c(o1)N)O
| -0.2045
| 4,508
|
Cc1c(occ1OC)C
| -0.1972
| 32,451
|
Cc1c(nc(o1)C=O)O
| -0.231
| 26,830
|
C#CC1C2CCCC12
| -0.2384
| 19,492
|
c1c(c(c(o1)N)CO)N
| -0.1669
| 31,168
|
C1C(=O)N(C=N1)CC=O
| -0.2559
| 51,505
|
CC(O)CC1=NNC=N1
| -0.2445
| 124,825
|
OCC1CCOC(=O)O1
| -0.2781
| 116,120
|
O=C1C2NC2C=C1C#N
| -0.2625
| 42,969
|
CC(=N)OC(=O)C1CN1
| -0.2638
| 55,528
|
C1C2CC3C=CC2CC13
| -0.2253
| 38,641
|
Cc1cc2c([nH]1)ocn2
| -0.196
| 28,157
|
CC(C)(C(=O)OC)NC
| -0.2186
| 98,196
|
c1c(coc1N(=O)=O)N
| -0.23
| 131,902
|
Cc1cc(ccc1O)F
| -0.2126
| 132,490
|
CC1C2OC=NC12C=O
| -0.2485
| 83,072
|
Cc1c(cc([nH]1)N)C=O
| -0.1969
| 27,919
|
OCC1COC(=N)CN1
| -0.2463
| 115,241
|
OC(CC#C)C1CN1
| -0.2404
| 15,780
|
CCC1(O)C(C)OC1=O
| -0.2579
| 103,154
|
CC1CN1C1CC2NC12
| -0.2083
| 88,753
|
CNC1=NCCOC1=N
| -0.2194
| 109,364
|
Cn1cc(cc1N)OC
| -0.1705
| 31,652
|
O=COC1CCCCO1
| -0.2673
| 51,889
|
CN1C2C(=O)C1C21CN1
| -0.2368
| 77,765
|
CCC12C(O)C1NC2=O
| -0.2392
| 105,839
|
CCC1(CC1O)N1CC1
| -0.2231
| 105,254
|
OCCCC(O)CO
| -0.2567
| 9,434
|
CCC1(CC(=O)O1)C#N
| -0.2972
| 104,550
|
CC12CC1CC(O)C2O
| -0.2512
| 91,793
|
CC1(O)CCOC1(C)C
| -0.241
| 64,359
|
CC1CC=CC(C)C1
| -0.2349
| 7,770
|
OC(CC1(O)CC1)C#C
| -0.2529
| 61,533
|
Cc1cnc(n1C=O)O
| -0.221
| 28,553
|
CC(C)(C)CCC#N
| -0.3109
| 5,865
|
OC1C=CCC2CC1C2
| -0.2422
| 84,849
|
CC(C)C(C)COC=O
| -0.276
| 58,324
|
c1c2c(nco2)on1
| -0.2573
| 21,744
|
CC1=CC2(CC1O2)C#C
| -0.2315
| 74,455
|
OCCC1CC2CC1O2
| -0.2439
| 120,955
|
CC12CNC1C(O2)C#N
| -0.2453
| 72,854
|
O=C1C=C(C#C)C2CN12
| -0.2554
| 43,230
|
C1OC23CC(OCC2)C13
| -0.2411
| 41,200
|
CNCC1(CCO1)C#N
| -0.2319
| 119,293
|
CC1CCC(C#N)N1C
| -0.2346
| 93,631
|
OCC1CCCO1
| -0.2453
| 2,950
|
C(CC(=O)NC=N)C#N
| -0.2573
| 50,884
|
CN=CNc1conn1
| -0.226
| 128,023
|
CC1C2C3C4NC4C2N13
| -0.21
| 79,025
|
FC(F)(F)C1CC(=N)O1
| -0.2835
| 133,570
|
OCC1CN2CC2C1=O
| -0.2502
| 114,727
|
c1c(noc1N)C#N
| -0.245
| 21,562
|
CCN1CC(=NO)C=C1
| -0.1766
| 22,668
|
OCC12CC3C4C(C14)C23
| -0.2352
| 108,012
|
Cn1cc(nn1)CC#N
| -0.2663
| 127,242
|
N=C1OC=C2NCCN12
| -0.1752
| 25,082
|
CCOC(C)(C)CC=O
| -0.2385
| 117,706
|
OC(CC#C)C(=O)C#C
| -0.2606
| 61,150
|
CN1CC2OCC12C
| -0.2065
| 12,739
|
O=CC1CC11COC1
| -0.2511
| 14,009
|
CCc1ccc(n1C)N
| -0.1772
| 31,768
|
C#CCn1cncc1O
| -0.2027
| 28,945
|
Cc1c[nH]c(c1C=O)N
| -0.1879
| 26,927
|
CCC1C=CCC1OC
| -0.2373
| 115,047
|
OC12CC(C=CC1)C2=O
| -0.2296
| 68,576
|
CC1CC=C2C3NC3C12
| -0.2222
| 92,801
|
OCCCC(O)C1CN1
| -0.2463
| 121,951
|
C#CC1C2CC1O2
| -0.244
| 3,494
|
CCC1(O)CC(O)C1O
| -0.2483
| 103,639
|
C1OC2C3CCC12N3
| -0.2279
| 16,990
|
c1c(nn(n1)CC=O)O
| -0.2409
| 131,302
|
CC1(O)C2CC3NC3C12
| -0.2315
| 63,072
|
O=C1CCC2(CC12)C#N
| -0.2581
| 46,440
|
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