text stringlengths 1 29 | label float64 -0.43 -0.1 | __index_level_0__ int64 1 134k |
|---|---|---|
CC12NC(C=C1)C2=O | -0.247 | 10,965 |
C1C2OC2C2=C1ON=C2 | -0.2484 | 123,684 |
CC12OC3C1C3(O)C2O | -0.2225 | 77,373 |
N#CC1CC11COC=N1 | -0.2541 | 35,222 |
Cn1c(c(c(n1)N)O)N | -0.1899 | 127,478 |
CC1CC2(O)C(C#C)C12 | -0.233 | 89,135 |
O=COCC1CC2OC12 | -0.2677 | 52,256 |
COC1CC11OCC=C1 | -0.2102 | 113,569 |
Cc1cnc(o1)N=CN | -0.192 | 30,535 |
CC(=O)C12CC(C1)O2 | -0.2483 | 8,392 |
CNC1=CC(=NO)CC1 | -0.1801 | 22,662 |
CCC1(C=O)C2CCC12 | -0.2465 | 104,488 |
CC1(C2CO2)C2CCC12 | -0.25 | 64,505 |
CC1=C(N)C=CC(=N)O1 | -0.1872 | 26,854 |
C1C2CC3N=COC3C12 | -0.2456 | 38,660 |
CC1CCC(=O)C1O | -0.2364 | 12,666 |
N=C1ON=NC(=N1)C#C | -0.2771 | 129,312 |
CC(CC(C)=O)NC=O | -0.2453 | 61,858 |
COCC12CN1CC2 | -0.2323 | 13,986 |
C1C2OCCOCOC12 | -0.2281 | 39,504 |
CC(=O)Oc1c[nH]nc1 | -0.2316 | 124,375 |
CCC1(CC1)C(F)(F)F | -0.2969 | 133,767 |
COCC1C2OC(C)C12 | -0.2347 | 120,151 |
O=CC1(CO1)C#N | -0.2918 | 2,568 |
C1OC1C1OCC11CO1 | -0.2596 | 40,774 |
O=CC12CCC(C1)OC2 | -0.2512 | 48,984 |
COC1OC2CC2C1O | -0.2427 | 114,752 |
O=COC12CC3C1OC23 | -0.2551 | 51,214 |
C1C2C=CC11N=COC21 | -0.2329 | 38,044 |
CC1NC(C#N)C1=O | -0.2711 | 12,185 |
CC1CC(C1)OC(C)=O | -0.2643 | 86,807 |
CCC(O)CCC#C | -0.2537 | 9,268 |
OC1C2CC3C=CC2C13 | -0.2262 | 82,798 |
C1C2OC2C2=CC=CN12 | -0.2036 | 24,300 |
ON=C1C2CC2OC1=N | -0.2444 | 23,247 |
CC(=O)NC(=O)NC=N | -0.2459 | 55,591 |
C#Cc1cc[nH]c1 | -0.2054 | 1,016 |
CC1OC2CC(O)C2O1 | -0.2489 | 91,387 |
C1OC1C12OC1C1CC21 | -0.2337 | 40,397 |
CC(=NC)OC1CC1 | -0.2383 | 11,534 |
CNC(=O)NCC1CN1 | -0.2298 | 99,299 |
C1C23CCCC12CCC3 | -0.2409 | 37,065 |
OCC1CC1(O)CO | -0.2579 | 9,692 |
CC#CC12CN1CC2C | -0.2214 | 52,995 |
CC1C2C3C4C(N24)C13O | -0.2261 | 78,953 |
N#CC1C2CC1OC2 | -0.2614 | 19,457 |
N#CC1NCCC2OC12 | -0.2506 | 35,920 |
OC1C2C=CC3NC3C12 | -0.2137 | 80,077 |
CC1C2CC1(CO)C2=O | -0.2424 | 106,530 |
CCC1N2C3CC1(O)C23 | -0.2324 | 110,510 |
O=CC12CC3C1CC23 | -0.2438 | 17,159 |
O=CC12C3CC4C(C14)C23 | -0.2323 | 48,555 |
CC(=O)Nc1cnno1 | -0.2481 | 124,358 |
CCCC1C2OC1C2=O | -0.2574 | 120,174 |
CC(=O)c1c(cn[nH]1)N | -0.2059 | 124,243 |
CC12CC(C1)(OC2)C=O | -0.2508 | 68,148 |
CNC(=N)C(=O)C=O | -0.2355 | 8,792 |
OC1CC1(CC#N)C#C | -0.2587 | 87,313 |
C1OC2C1C21COC=N1 | -0.224 | 41,606 |
[NH3+]CC1=N[N-]N=N1 | -0.2734 | 3,890 |
CC12CCCC1(N2)C#N | -0.2659 | 69,092 |
CCC1CC(O)C=C1 | -0.2447 | 11,394 |
COC1COCC11CC1 | -0.2448 | 116,216 |
CNc1nc(c(o1)O)N | -0.17 | 31,551 |
CC12C3C4C5C(C13)C2N45 | -0.2163 | 66,803 |
CC(C#N)C1CC(O)C1 | -0.2676 | 56,886 |
CC12C3CC1=CCC2O3 | -0.2199 | 67,435 |
OCCC12C3CC1CN23 | -0.2328 | 119,346 |
CC1C=CC2CC2C1O | -0.2388 | 84,654 |
C(=N)Nc1nc([nH]n1)N | -0.2019 | 129,981 |
CC1(CC=O)CN2CC12 | -0.2417 | 65,725 |
C1CC2C1N1N=NC=C21 | -0.2495 | 123,855 |
O=CC1COC1=O | -0.2765 | 2,747 |
c1cncc2c1nno2 | -0.2732 | 130,523 |
COC1CC1OCCO | -0.2394 | 122,537 |
OC1C=CC2(NC12)C=O | -0.2528 | 84,478 |
C#Cc1cc(=O)cno1 | -0.2565 | 130,608 |
CC1OC(=O)C2CC1O2 | -0.2487 | 85,305 |
CCC1(C)C2CC1C=C2 | -0.2204 | 103,355 |
CC(O)C1=NC=CO1 | -0.2476 | 5,311 |
OC1(CC1(O)C=O)C=O | -0.2591 | 64,925 |
CC(C)C1CCOC1=O | -0.2605 | 59,735 |
c1conc1N | -0.2328 | 769 |
OC1(CC(=O)C1)C1CO1 | -0.2474 | 64,820 |
CC12C3CC(C1O3)C2=O | -0.2335 | 67,221 |
C1OC2C3CN4CC3C124 | -0.2296 | 41,090 |
C1C2(N1)COCOC2 | -0.2454 | 16,023 |
CCc1cnn[nH]c1=O | -0.2577 | 126,324 |
CCC1CC(O)C1(C)C | -0.2507 | 112,727 |
CC1OC11C2OC1C2O | -0.254 | 87,498 |
C1C(=O)N(C=N1)C(=N)N | -0.2531 | 54,886 |
OCC1C2C(O)C1C2O | -0.248 | 110,268 |
COCC1=CCCC1O | -0.2383 | 119,879 |
CC1(CO)CC1(O)C#N | -0.2766 | 103,694 |
c1c(coc1N)N(=O)=O | -0.2191 | 131,932 |
CCCCC(C)CC#N | -0.31 | 121,958 |
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