text stringlengths 1 29 | label 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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