index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
123,687 | 4.11958 | 1.63725 | 1.27356 | 2.4835 | 70.74 | -0.2399 | 0.0039 | 0.2438 | 935.2065 | 0.116531 | -416.808381 | -416.80228 | -416.801336 | -416.838861 | 24.394 | C1C2OC2C2=CC=NN12 | c1cc2n(n1)CC1OC21 | false | C1CC2CC3CC3C2C1 | c1cc2n(n1)CC1OC21 | 122.127 | 29.841 | 0.3366 | 3 | 0 |
96,126 | 2.14151 | 1.80709 | 1.22473 | 2.5182 | 82.05 | -0.236 | 0.0716 | 0.3076 | 1,125.0732 | 0.195295 | -404.34129 | -404.332523 | -404.331579 | -404.374122 | 34.646 | CC1OCCC2NC12C | CC1OCCC2NC21C | false | CC1CCCC2CC12C | C1CC2NC2CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
74,043 | 2.68277 | 1.53131 | 1.03988 | 1.6127 | 85.84 | -0.2258 | 0.0237 | 0.2495 | 1,194.6873 | 0.184242 | -387.114798 | -387.106407 | -387.105462 | -387.147935 | 32.074 | CC1=C2CCOC2CC1 | CC1=C2CCOC2CC1 | true | CC1CCC2CCCC12 | C1=C2CCOC2CC1 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
96,070 | 2.57495 | 1.52973 | 1.10754 | 1.0071 | 74.5 | -0.2453 | 0.0673 | 0.3125 | 1,136.498 | 0.171782 | -440.259671 | -440.251053 | -440.250109 | -440.292542 | 33.391 | CC12COCC(O)C1N2 | CC12COCC(O)C1N2 | true | CC1CCCC2(C)CC12 | C1CC2NC2CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
39,504 | 2.34533 | 1.77757 | 1.21799 | 1.0788 | 78.33 | -0.2193 | 0.0775 | 0.2968 | 1,085.7032 | 0.184545 | -424.194526 | -424.186595 | -424.18565 | -424.226664 | 31.985 | C1C2OCCCCOC12 | C1CCOC2CC2OC1 | false | C1CCCC2CC2CC1 | C1CCOC2CC2OC1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
79,109 | 2.86602 | 1.70362 | 1.27582 | 1.515 | 67.87 | -0.2381 | -0.0221 | 0.216 | 968.6025 | 0.12513 | -437.85194 | -437.844894 | -437.84395 | -437.88334 | 27.917 | OC1C2C3C1C(=O)CN23 | O=C1CN2C3C(O)C1C32 | false | CC1CC2C3C(C)C1C23 | O=C1CN2C3CC1C32 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
36,362 | 5.01294 | 0.74606 | 0.6999 | 2.1654 | 83.12 | -0.2578 | 0.0511 | 0.309 | 1,630.1164 | 0.157076 | -385.818855 | -385.809566 | -385.808621 | -385.854016 | 34.176 | C#CCC1OC1C1CC1 | C#CCC1OC1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1C1CO1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
1,397 | 6.67352 | 1.45114 | 1.24798 | 0.6891 | 58.34 | -0.3343 | 0.0003 | 0.3346 | 888.8668 | 0.101478 | -303.533559 | -303.526088 | -303.525144 | -303.565337 | 25.55 | CC(CC#N)C#N | CC(C#N)CC#N | false | CCCC(C)CC | 94.117 | 25.007 | 1.05976 | 2 | 0 | |
64,576 | 2.78865 | 1.48501 | 1.28006 | 3.3131 | 63.56 | -0.2583 | -0.067 | 0.1913 | 992.0133 | 0.099206 | -473.798443 | -473.790626 | -473.789682 | -473.830941 | 28.803 | OC1(C=O)C2CN2C1=O | O=CC1(O)C(=O)N2CC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2CN12 | 127.099 | 26.5148 | -1.8592 | 3 | 1 |
115,092 | 2.57814 | 1.47914 | 1.08519 | 4.207 | 73.97 | -0.226 | -0.0161 | 0.2099 | 1,124.3354 | 0.149632 | -439.131781 | -439.123494 | -439.12255 | -439.165038 | 31.408 | OCC1CC=CNC1=O | O=C1NC=CCC1CO | false | CCC1CCCCC1C | O=C1CCC=CN1 | 127.143 | 32.4755 | -0.3715 | 2 | 2 |
88,808 | 3.27367 | 1.08457 | 0.89553 | 3.5445 | 72.89 | -0.2399 | 0.0054 | 0.2453 | 1,298.2353 | 0.147304 | -439.070672 | -439.062089 | -439.061145 | -439.10481 | 31.092 | CN1CC1C1COC1=O | CN1CC1C1COC1=O | true | CC1CCC1C1CC1C | O=C1OCC1C1CN1 | 127.143 | 30.867 | -0.5266 | 3 | 0 |
114,004 | 3.96213 | 0.69523 | 0.67362 | 4.8946 | 77.45 | -0.2622 | 0.0136 | 0.2758 | 1,732.9437 | 0.169742 | -440.282935 | -440.273003 | -440.272059 | -440.319311 | 34.731 | CCC1NC1COC=O | CCC1NC1COC=O | true | CCCCC1CC1CC | C1CN1 | 129.159 | 33.0187 | -0.0902 | 3 | 1 |
15,171 | 8.23759 | 0.64481 | 0.62671 | 0.1907 | 86.99 | -0.2255 | 0.0573 | 0.2828 | 1,858.4337 | 0.176087 | -311.839511 | -311.830025 | -311.82908 | -311.877487 | 33.347 | CCCC#CC1CC1 | CCCC#CC1CC1 | true | CCCCCC1CC1 | C1CC1 | 108.184 | 35.408 | 2.1999 | 0 | 0 |
41,541 | 4.02523 | 1.52657 | 1.42587 | 2.1873 | 76.97 | -0.226 | 0.0769 | 0.3028 | 962.2572 | 0.162022 | -385.816952 | -385.810592 | -385.809648 | -385.847586 | 27.003 | C1CC2C1C1C3OC1C23 | C1CC2C1C1C3OC1C23 | true | C1CC2C1C1C3CC1C23 | C1CC2C1C1C3OC1C23 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
63,002 | 2.39521 | 1.78318 | 1.55639 | 2.1469 | 81.08 | -0.2184 | 0.0734 | 0.2918 | 1,002.554 | 0.183532 | -383.22751 | -383.219424 | -383.21848 | -383.259295 | 33.306 | CC1(C)C2NC2C2CN12 | CC1(C)C2NC2C2CN21 | false | CC1(C)C2CC2C2CC21 | C1C2NC2C2CN12 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
130,432 | 6.59004 | 0.88777 | 0.79543 | 4.1157 | 77.22 | -0.2365 | -0.0091 | 0.2274 | 1,380.791 | 0.114495 | -412.976362 | -412.968123 | -412.967178 | -413.009446 | 30.204 | [NH3+]CC1=N[N-]C(=N1)C#C | C#Cc1nc(C[NH3+])n[n-]1 | false | CCC1CCC(CC)C1 | c1nc[n-]n1 | 122.131 | 29.8791 | -1.843 | 2 | 1 |
15,939 | 3.2777 | 1.70931 | 1.40062 | 0.1446 | 81.17 | -0.2559 | 0.0794 | 0.3352 | 1,014.3309 | 0.201082 | -313.053618 | -313.045326 | -313.044382 | -313.08694 | 31.861 | CCC12CCC1CC2 | CCC12CCC1CC2 | true | CCC12CCC1CC2 | C1CC2CCC12 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
108,044 | 3.57771 | 1.31485 | 1.18865 | 1.608 | 84.81 | -0.2021 | 0.0748 | 0.2769 | 1,151.3802 | 0.195798 | -367.157047 | -367.149051 | -367.148107 | -367.189426 | 32.187 | CCC12CC3CN(C1)C23 | CCC12CC3CN(C1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CN3CC1C23 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
126,059 | 3.02151 | 1.62634 | 1.11701 | 3.978 | 72.12 | -0.2346 | -0.041 | 0.1936 | 1,047.6267 | 0.124637 | -434.032967 | -434.024872 | -434.023928 | -434.06616 | 29.125 | CC1NCC2=C1ON=N2 | CC1NCc2nnoc21 | false | CC1CCC2CCCC12 | C1NCc2onnc21 | 125.131 | 29.5527 | 0.2338 | 4 | 1 |
27,110 | 2.91078 | 1.21793 | 0.91178 | 2.3277 | 79.07 | -0.1827 | -0.0217 | 0.161 | 1,246.6318 | 0.136196 | -418.046374 | -418.03724 | -418.036296 | -418.081594 | 32.568 | NC1=C(CC=O)NC=C1 | Nc1cc[nH]c1CC=O | false | CCCC1CCCC1C | c1cc[nH]c1 | 124.143 | 34.9731 | 0.3383 | 2 | 2 |
30,728 | 3.03409 | 1.18283 | 0.9089 | 1.8383 | 80.17 | -0.1933 | 0.0294 | 0.2227 | 1,328.9704 | 0.157665 | -423.064694 | -423.054806 | -423.053862 | -423.099974 | 35.165 | CCC1=C(O)C(C)=CO1 | CCc1occ(C)c1O | false | CCC1CCC(C)C1C | c1ccoc1 | 126.155 | 34.4878 | 1.85602 | 2 | 1 |
20,704 | 3.3937 | 2.39892 | 1.41759 | 0.9658 | 63.21 | -0.2477 | -0.0756 | 0.172 | 811.9164 | 0.097287 | -394.820159 | -394.813471 | -394.812527 | -394.85112 | 24.454 | CC1=NC=NNC1=O | Cc1ncn[nH]c1=O | false | CC1CCCCC1C | O=c1cncn[nH]1 | 111.104 | 27.3897 | -0.52668 | 3 | 1 |
12,616 | 3.17491 | 2.21923 | 1.36569 | 2.2149 | 50.99 | -0.2693 | -0.0572 | 0.2122 | 817.4386 | 0.082821 | -455.654547 | -455.647579 | -455.646635 | -455.686029 | 24.907 | OC1C(=O)COC1=O | O=C1COC(=O)C1O | false | CC1CCC(C)C1C | O=C1COC(=O)C1 | 116.072 | 21.9728 | -1.5268 | 4 | 1 |
19,409 | 3.02994 | 2.28643 | 1.69091 | 1.9302 | 68.29 | -0.2374 | 0.0636 | 0.3011 | 821.4721 | 0.142167 | -363.792648 | -363.785416 | -363.784471 | -363.823745 | 28.314 | OC1C2CN2C11CC1 | OC1C2CN2C12CC2 | false | CC1C2CC2C12CC2 | C1C2CC3(CC3)N12 | 111.144 | 28.4658 | -0.4223 | 2 | 1 |
80,492 | 2.20456 | 1.44097 | 1.24467 | 3.2065 | 78.02 | -0.2676 | 0.0136 | 0.2812 | 1,112.0411 | 0.147599 | -401.938286 | -401.929558 | -401.928613 | -401.971381 | 32.919 | CC1C2CC(O)C12C#N | CC1C2CC(O)C12C#N | true | CCC12C(C)CC1C2C | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
29,194 | 3.18369 | 1.4212 | 0.98856 | 4.7996 | 71.96 | -0.2298 | -0.0386 | 0.1912 | 1,125.8851 | 0.114563 | -454.03763 | -454.029896 | -454.028951 | -454.069942 | 29.122 | CC1=CNC(=O)N=C1O | Cc1c[nH]c(=O)nc1O | false | CC1CCC(C)C(C)C1 | O=c1nccc[nH]1 | 126.115 | 31.2595 | -0.21608 | 3 | 2 |
3,644 | 10.31353 | 2.0564 | 1.71454 | 2.1395 | 52.68 | -0.2707 | -0.0435 | 0.2273 | 646.8846 | 0.056456 | -334.36233 | -334.35697 | -334.356026 | -334.391449 | 19.064 | C#CC1=NNN=N1 | C#Cc1nn[nH]n1 | false | CCC1CCCC1 | c1nn[nH]n1 | 94.077 | 22.1127 | -0.819 | 3 | 1 |
73,293 | 2.88856 | 1.81862 | 1.30764 | 0.1903 | 78.74 | -0.2338 | 0.0824 | 0.3162 | 1,019.5866 | 0.1715 | -403.095416 | -403.087552 | -403.086607 | -403.127046 | 31.981 | CC12COC3(C)C1NC23 | CC12COC3(C)C1NC23 | true | CC12CCC3(C)C1CC23 | C1OC2C3NC2C13 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
27,009 | 3.26673 | 1.18601 | 0.90746 | 2.2004 | 68.35 | -0.2144 | 0.0121 | 0.2265 | 1,194.624 | 0.102571 | -432.920815 | -432.9128 | -432.911855 | -432.954466 | 28.882 | OC1=C(CC#N)NC=N1 | N#CCc1[nH]cnc1O | false | CCCC1CCCC1C | c1c[nH]cn1 | 123.115 | 29.5695 | 0.18138 | 3 | 2 |
66,369 | 2.22723 | 1.37451 | 1.29871 | 1.2578 | 83.31 | -0.2594 | 0.0365 | 0.2959 | 1,149.9846 | 0.182703 | -387.080669 | -387.071704 | -387.07076 | -387.113606 | 35.764 | OC1(CCCCC1)C#C | C#CC1(O)CCCCC1 | false | CCC1(C)CCCCC1 | C1CCCCC1 | 124.183 | 36.8678 | 1.3148 | 1 | 1 |
1,622 | 3.83134 | 2.09958 | 1.4405 | 3.9686 | 57.69 | -0.2705 | 0.0278 | 0.2983 | 825.7495 | 0.124257 | -341.839596 | -341.831335 | -341.83039 | -341.871873 | 29.255 | CC(O)C(N)C#N | CC(O)C(N)C#N | true | CCC(C)C(C)C | 100.121 | 25.2692 | -0.78192 | 3 | 2 | |
89,170 | 1.97653 | 1.60851 | 1.05458 | 3.5544 | 77.87 | -0.2301 | -0.0199 | 0.2102 | 1,196.3442 | 0.156819 | -423.00297 | -422.993864 | -422.99292 | -423.036726 | 33.809 | CC1OC2(C)C(C=O)C12 | CC1OC2(C)C(C=O)C12 | true | CCC1C2C(C)CC12C | C1OC2CC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
123,021 | 5.12648 | 0.54779 | 0.52474 | 1.0402 | 84.24 | -0.2427 | 0.0799 | 0.3226 | 2,184.9428 | 0.203445 | -425.400426 | -425.389537 | -425.388593 | -425.437986 | 38.504 | CCCOCC1CC1O | CCCOCC1CC1O | true | CCCCCC1CC1C | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
74,606 | 3.07935 | 1.80183 | 1.44467 | 0.1941 | 84.73 | -0.2112 | 0.0187 | 0.23 | 965.2869 | 0.161576 | -348.758438 | -348.75143 | -348.750486 | -348.789398 | 29.333 | CC1=CC2C3C=CC1C23 | CC1=CC2C3C=CC1C32 | false | CC1CC2C3CCC1C32 | C1=CC2C3C=CC1C23 | 118.179 | 36.857 | 1.9945 | 0 | 0 |
79,869 | 2.96141 | 1.56659 | 1.35473 | 0.8375 | 74.43 | -0.2281 | 0.0714 | 0.2995 | 1,021.1157 | 0.159661 | -422.984068 | -422.976227 | -422.975283 | -423.015926 | 31.187 | CC1C2C3COC2C13O | CC1C2C3COC2C13O | true | CC1C2C3CCC2C13C | C1OC2C3CC2C13 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
77,901 | 2.07417 | 1.57494 | 1.37281 | 1.7594 | 70.92 | -0.2454 | 0.0624 | 0.3078 | 1,064.6336 | 0.157285 | -460.120333 | -460.110753 | -460.109808 | -460.154143 | 35.968 | CC1C2C(O)C(O)C12O | CC1C2C(O)C(O)C12O | true | CC1C(C)C2(C)C(C)C12 | C1CC2CC12 | 130.143 | 29.6174 | -1.2812 | 3 | 3 |
116,846 | 6.70594 | 0.49418 | 0.46558 | 4.2332 | 85.8 | -0.2566 | -0.0465 | 0.2101 | 2,368.4633 | 0.15501 | -423.00228 | -422.991169 | -422.990225 | -423.041188 | 36.579 | CCC(=O)C#CCOC | CCC(=O)C#CCOC | true | CCCCCC(C)CC | 126.155 | 34.95 | 0.6153 | 2 | 0 | |
66,635 | 3.47863 | 1.84642 | 1.67802 | 2.3667 | 68.85 | -0.2622 | 0.0905 | 0.3527 | 861.5529 | 0.138358 | -421.801537 | -421.795351 | -421.794407 | -421.831812 | 26.083 | CC12C3C1C1OC3C2O1 | CC12C3OC4OC3C1C42 | false | CC12C3CC4CC3C1C42 | O1C2OC3C1C1C2C31 | 124.139 | 28.621 | 0.376 | 2 | 0 |
46,082 | 4.90169 | 1.03548 | 0.88715 | 2.8366 | 80.8 | -0.2556 | -0.0393 | 0.2164 | 1,255.4924 | 0.124903 | -400.732193 | -400.724248 | -400.723304 | -400.764825 | 30.276 | N=C1OCC(C=C1)C#C | C#CC1C=CC(=N)OC1 | false | CCC1CCC(C)CC1 | N=C1C=CCCO1 | 121.139 | 35.1417 | 0.79947 | 2 | 1 |
111,192 | 2.77742 | 1.17205 | 0.94055 | 3.9362 | 73.61 | -0.2587 | 0.0103 | 0.269 | 1,239.7365 | 0.136915 | -417.935025 | -417.926837 | -417.925893 | -417.968322 | 30.463 | OCC1C2NC1C2C#N | N#CC1C2NC1C2CO | false | CCC1C2CC1C2CC | C1C2CC1N2 | 124.143 | 30.3905 | -0.91132 | 3 | 2 |
125,021 | 2.37344 | 1.86151 | 1.05037 | 5.9594 | 73.29 | -0.2258 | -0.0566 | 0.1692 | 1,071.5846 | 0.11234 | -453.968602 | -453.960307 | -453.959363 | -454.001433 | 30.671 | CC1=C(N)C(=O)ON=C1 | Cc1cnoc(=O)c1N | false | CC1CCCC(C)C1C | O=c1cccno1 | 126.115 | 31.9224 | -0.07458 | 4 | 1 |
27,044 | 2.52444 | 1.48624 | 0.93608 | 7.3669 | 68.75 | -0.223 | -0.0486 | 0.1744 | 1,143.9694 | 0.088576 | -489.909692 | -489.901771 | -489.900827 | -489.942319 | 28.979 | NC1=C(OC(=N)O1)C=O | N=c1oc(N)c(C=O)o1 | false | CCC1CC(C)CC1C | N=c1occo1 | 128.087 | 26.6286 | -0.25323 | 5 | 2 |
56,607 | 3.15173 | 0.93447 | 0.93241 | 3.854 | 68.88 | -0.2702 | 0.0149 | 0.285 | 1,323.988 | 0.135092 | -455.112155 | -455.102788 | -455.101844 | -455.146819 | 33.615 | OC(C#N)C(O)C1CN1 | N#CC(O)C(O)C1CN1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 128.131 | 29.4173 | -1.79642 | 4 | 3 |
118,021 | 3.5671 | 0.81247 | 0.68999 | 6.165 | 77.01 | -0.2774 | 0.0398 | 0.3172 | 1,629.3511 | 0.168532 | -440.287785 | -440.277116 | -440.276172 | -440.324073 | 37.326 | COCC(O)C(C)C#N | COCC(O)C(C)C#N | true | CCCC(C)C(C)CC | 129.159 | 32.6598 | 0.15338 | 3 | 1 | |
28,573 | 5.22473 | 0.97335 | 0.88188 | 1.4822 | 81.59 | -0.2148 | 0.0143 | 0.2291 | 1,356.0345 | 0.148467 | -401.983986 | -401.975695 | -401.97475 | -402.017692 | 30.569 | CC1=CN=C(O1)C1CC1 | Cc1cnc(C2CC2)o1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CC2)n1 | 123.155 | 33.215 | 1.86042 | 2 | 0 |
87,056 | 2.25611 | 1.462 | 1.09356 | 2.8347 | 69.48 | -0.2856 | -0.0031 | 0.2825 | 1,138.2913 | 0.121997 | -437.850559 | -437.841745 | -437.840801 | -437.884472 | 31.447 | CC1OC1(C#N)C1CO1 | CC1OC1(C#N)C1CO1 | true | CCC1(C2CC2)CC1C | C1OC1C1CO1 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
10,052 | 3.34271 | 1.248 | 0.9754 | 2.6576 | 74.24 | -0.2489 | -0.0236 | 0.2254 | 1,207.7251 | 0.150112 | -347.785125 | -347.77548 | -347.774535 | -347.820256 | 33.566 | CCC(CC#C)C=O | C#CCC(C=O)CC | false | CCCC(CC)CC | 110.156 | 33.295 | 1.2348 | 1 | 0 | |
110,796 | 2.8263 | 1.40212 | 1.21396 | 4.1306 | 60.13 | -0.2768 | 0.0288 | 0.3056 | 1,035.9167 | 0.112975 | -494.914674 | -494.907061 | -494.906117 | -494.947912 | 27.909 | OCC1C2OC(=O)OC12 | O=C1OC2C(CO)C2O1 | false | CCC1C2CC(C)CC12 | O=C1OC2CC2O1 | 130.099 | 25.7178 | -0.4875 | 4 | 1 |
28,028 | 6.12538 | 0.89306 | 0.7837 | 1.8799 | 72.92 | -0.2078 | 0.0299 | 0.2377 | 1,376.9026 | 0.11246 | -416.810587 | -416.802197 | -416.801253 | -416.843936 | 31.194 | NC1=NC(CC#C)=CO1 | C#CCc1coc(N)n1 | false | CCCC1CCC(C)C1 | c1cocn1 | 122.127 | 33.4524 | 0.4325 | 3 | 1 |
6,299 | 4.1093 | 1.09018 | 0.96191 | 2.3407 | 74.46 | -0.2464 | -0.0163 | 0.2301 | 1,245.3007 | 0.14971 | -347.800058 | -347.790337 | -347.789393 | -347.835053 | 34.302 | CC(CC(C)=O)C#C | C#CC(C)CC(C)=O | false | CCC(C)CC(C)C | 110.156 | 33.295 | 1.2348 | 1 | 0 | |
22,884 | 3.43946 | 1.18624 | 0.94895 | 2.1031 | 72.23 | -0.2382 | -0.0425 | 0.1958 | 1,188.9012 | 0.123751 | -474.983553 | -474.974974 | -474.974029 | -475.017003 | 32.178 | ON=C1C=CC(O)C1O | ON=C1C=CC(O)C1O | true | CCC1CCC(C)C1C | N=C1C=CCC1 | 129.115 | 30.3751 | -0.8918 | 4 | 3 |
61,239 | 2.98715 | 0.89701 | 0.76713 | 3.5778 | 79.76 | -0.2742 | 0.0317 | 0.3059 | 1,509.5421 | 0.168793 | -403.154136 | -403.144035 | -403.143091 | -403.189995 | 35.933 | CC(CC#N)C1OC1C | CC(CC#N)C1OC1C | true | CCCC(C)C1CC1C | C1CO1 | 125.171 | 33.729 | 1.32348 | 2 | 0 |
13,970 | 5.52733 | 1.07638 | 0.99994 | 0.2701 | 83.91 | -0.2168 | 0.0474 | 0.2642 | 1,238.9471 | 0.15338 | -310.622684 | -310.614349 | -310.613405 | -310.657172 | 30.184 | CC#CC12CC1CC2 | CC#CC12CCC1C2 | false | CCCC12CCC1C2 | C1CC2CC12 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
28,480 | 3.09243 | 1.41666 | 0.97941 | 2.451 | 81.41 | -0.1911 | -0.019 | 0.1722 | 1,173.7149 | 0.138054 | -414.261386 | -414.252902 | -414.251958 | -414.293973 | 32.701 | CC1=NC(N)=NC=C1N | Cc1nc(N)ncc1N | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 124.147 | 35.5938 | -0.05058 | 4 | 2 |
89,126 | 5.31329 | 0.56389 | 0.53677 | 4.6766 | 79.2 | -0.2564 | 0.0261 | 0.2824 | 2,029.0617 | 0.1692 | -440.257708 | -440.247486 | -440.246542 | -440.295283 | 35.46 | OC1CC1CCOC=N | N=COCCC1CC1O | false | CCCCCC1CC1C | C1CC1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
65,486 | 2.9447 | 1.22214 | 1.01777 | 2.3516 | 76.33 | -0.2753 | 0.0297 | 0.305 | 1,202.0277 | 0.146438 | -401.935545 | -401.9269 | -401.925956 | -401.969053 | 32.59 | CC1(CC2(CO2)C1)C#N | CC1(C#N)CC2(CO2)C1 | false | CCC1(C)CC2(CC2)C1 | C1CC2(C1)CO2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
117,051 | 4.03258 | 0.76875 | 0.68238 | 1.3263 | 78.56 | -0.237 | -0.0576 | 0.1794 | 1,722.8024 | 0.168584 | -440.348565 | -440.337818 | -440.336874 | -440.386099 | 36.935 | CCNC(=O)C(=O)CC | CCNC(=O)C(=O)CC | true | CCCC(C)C(C)CC | 129.159 | 33.9817 | 0.1016 | 2 | 1 | |
81,904 | 2.40566 | 1.86306 | 1.17432 | 3.6407 | 69.76 | -0.2305 | -0.0921 | 0.1384 | 1,023.4399 | 0.123722 | -437.888799 | -437.880904 | -437.87996 | -437.921285 | 29.654 | CC1N2CC2C(=O)C1=O | CC1C(=O)C(=O)C2CN12 | false | CC1C(C)C2CC2C1C | O=C1CN2CC2C1=O | 125.127 | 29.97 | -0.7891 | 3 | 0 |
39,302 | 2.61739 | 2.05245 | 1.78591 | 2.3218 | 72.52 | -0.2313 | 0.0708 | 0.3021 | 875.6968 | 0.163325 | -423.014714 | -423.008347 | -423.007403 | -423.045216 | 26.94 | C1CC2OCC3OC2C13 | C1OC2CCC3C1OC23 | false | C1CC2CCC3C1CC23 | C1OC2CCC3C1OC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
65,475 | 2.96389 | 1.1239 | 1.06795 | 2.1199 | 78.19 | -0.2585 | 0.0831 | 0.3417 | 1,267.0975 | 0.179777 | -424.193924 | -424.184295 | -424.183351 | -424.228494 | 36.216 | CC1(CC2(C)CO2)CO1 | CC1(CC2(C)CO2)CO1 | true | CC1(CC2(C)CC2)CC1 | C1OC1CC1CO1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
12,305 | 3.01112 | 2.2254 | 1.33962 | 6.0137 | 62.52 | -0.2392 | -0.0591 | 0.18 | 877.4563 | 0.120666 | -399.854777 | -399.847674 | -399.84673 | -399.886573 | 26.237 | O=C1CCCNC1=O | O=C1CCCNC1=O | true | CC1CCCCC1C | O=C1CCCNC1=O | 113.116 | 27.2507 | -0.5345 | 2 | 1 |
119,147 | 2.57654 | 1.0449 | 0.85882 | 0.8259 | 89.48 | -0.227 | 0.0865 | 0.3135 | 1,517.4736 | 0.226121 | -389.475311 | -389.464292 | -389.463348 | -389.511679 | 41.068 | CCOC1(CC1)C(C)C | CCOC1(C(C)C)CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
125,514 | 4.14467 | 1.0152 | 0.90066 | 3.004 | 68.63 | -0.297 | -0.0424 | 0.2546 | 1,264.4818 | 0.101485 | -429.046174 | -429.037921 | -429.036977 | -429.080786 | 27.848 | CC1=NN(CC#N)N=N1 | Cc1nnn(CC#N)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 123.119 | 28.167 | -0.4949 | 5 | 0 |
4,798 | 6.85343 | 1.34147 | 1.13788 | 2.5329 | 64.13 | -0.2145 | 0.0302 | 0.2447 | 1,033.6868 | 0.118626 | -399.830731 | -399.822925 | -399.821981 | -399.863136 | 27.449 | COC1=NC(C)=CO1 | COc1nc(C)co1 | false | CCC1CCC(C)C1 | c1cocn1 | 113.116 | 27.792 | 0.99162 | 3 | 0 |
6,164 | 3.57474 | 1.41549 | 1.27821 | 3.5488 | 69.68 | -0.247 | -0.0264 | 0.2205 | 1,050.1498 | 0.149816 | -384.951734 | -384.942479 | -384.941535 | -384.985565 | 33.084 | CC(=O)C1OC1(C)C | CC(=O)C1OC1(C)C | true | CC(C)C1CC1(C)C | C1CO1 | 114.144 | 29.633 | 0.7528 | 2 | 0 |
21,901 | 3.68794 | 1.91239 | 1.25935 | 4.4227 | 55.42 | -0.2554 | -0.0607 | 0.1946 | 853.1249 | 0.073641 | -430.726315 | -430.719795 | -430.718851 | -430.757232 | 23.239 | OC1=NNN=C1C=O | O=Cc1n[nH]nc1O | false | CCC1CCCC1C | c1cn[nH]n1 | 113.076 | 23.435 | -0.6772 | 4 | 2 |
79,118 | 5.08636 | 1.19518 | 1.10183 | 3.9126 | 76.11 | -0.2369 | 0.0157 | 0.2526 | 1,119.8932 | 0.149615 | -401.93837 | -401.931162 | -401.930218 | -401.96971 | 29.125 | CC1C2C3NC(=O)C2C13 | CC1C2C3NC(=O)C2C13 | true | CC1CC2C3C(C)C2C13 | O=C1NC2C3CC2C13 | 123.155 | 31.5647 | -0.0033 | 1 | 1 |
27,827 | 2.0285 | 1.8872 | 0.98359 | 4.2801 | 68.67 | -0.2451 | -0.0507 | 0.1944 | 1,118.123 | 0.10084 | -473.910668 | -473.902886 | -473.901942 | -473.943209 | 28.735 | CC1=NC(O)=CC(=O)O1 | Cc1nc(O)cc(=O)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccnco1 | 127.099 | 29.1748 | 0.04882 | 4 | 1 |
42,894 | 2.79712 | 1.54724 | 1.22609 | 3.745 | 72.45 | -0.2429 | -0.0205 | 0.2225 | 1,037.0246 | 0.13603 | -421.787294 | -421.779637 | -421.778693 | -421.81991 | 28.745 | O=C1C2CC2C11COC1 | O=C1C2CC2C12COC2 | false | CC1C2CC2C12CCC2 | O=C1C2CC2C12COC2 | 124.139 | 29.856 | 0.2218 | 2 | 0 |
25,316 | 2.39342 | 1.58906 | 0.955 | 1.964 | 74.16 | -0.2604 | -0.0862 | 0.1742 | 1,112.0772 | 0.07697 | -435.491667 | -435.484209 | -435.483265 | -435.524025 | 26.746 | O=CC1=C(N=CO1)C#C | C#Cc1ncoc1C=O | false | CCC1CCCC1CC | c1cocn1 | 121.095 | 29.8255 | 0.4684 | 3 | 0 |
130,079 | 5.43868 | 1.36306 | 1.09236 | 4.2151 | 69.92 | -0.202 | 0.0258 | 0.2278 | 1,024.2165 | 0.10519 | -429.075153 | -429.068325 | -429.067381 | -429.106073 | 26.79 | NC1=NN2C=CN=C2N1 | Nc1nn2ccnc2[nH]1 | false | CC1CC2CCCC2C1 | c1cn2nc[nH]c2n1 | 123.119 | 31.7501 | -0.3604 | 4 | 2 |
40,970 | 3.48344 | 1.27884 | 1.15542 | 1.3904 | 70.39 | -0.252 | 0.0653 | 0.3174 | 1,105.8006 | 0.160828 | -460.139231 | -460.131548 | -460.130604 | -460.171695 | 29.593 | C1OCC11CCOCO1 | C1CC2(COC2)OCO1 | false | C1CCC2(CC1)CCC2 | C1CC2(COC2)OCO1 | 130.143 | 30.071 | 0.1498 | 3 | 0 |
27,342 | 3.27227 | 1.37707 | 0.9692 | 6.0742 | 64.42 | -0.2329 | -0.0268 | 0.2061 | 1,097.8135 | 0.0891 | -493.740775 | -493.733226 | -493.732282 | -493.77268 | 28.72 | OC1=CC(=O)C(O)=CO1 | O=c1cc(O)occ1O | false | CC1CCC(C)C(C)C1 | O=c1ccocc1 | 128.083 | 28.3076 | 0.051 | 4 | 2 |
123,900 | 3.47224 | 1.54878 | 1.11468 | 4.4485 | 74.54 | -0.2011 | 0.0156 | 0.2167 | 1,053.5609 | 0.13968 | -418.017166 | -418.010055 | -418.009111 | -418.048623 | 27.959 | C1CNC2=C(C1)C=NO2 | c1noc2c1CCCN2 | false | C1CCC2CCCC2C1 | c1noc2c1CCCN2 | 124.143 | 33.3137 | 1.0327 | 3 | 1 |
61,251 | 3.45574 | 0.84628 | 0.77796 | 4.2814 | 80.43 | -0.2413 | 0.0357 | 0.277 | 1,508.6197 | 0.1703 | -399.300464 | -399.290452 | -399.289508 | -399.335906 | 36.097 | CN1CC1C(N)CC#N | CN1CC1C(N)CC#N | true | CCCC(C)C1CC1C | C1CN1 | 125.175 | 34.6234 | -0.45862 | 3 | 1 |
104,204 | 2.4957 | 1.25318 | 1.18047 | 1.251 | 85.45 | -0.2603 | 0.0743 | 0.3346 | 1,223.5938 | 0.204574 | -388.264881 | -388.255118 | -388.254173 | -388.299 | 37.688 | CC1(CO)CCC11CC1 | CC1(CO)CCC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CC2 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
67,933 | 2.2347 | 1.50728 | 1.06025 | 4.2335 | 67.43 | -0.2595 | -0.0444 | 0.2152 | 1,122.5184 | 0.110298 | -457.772175 | -457.76395 | -457.763006 | -457.805357 | 29.827 | CC12OC(=O)C1C2C=O | CC12OC(=O)C1C2C=O | true | CCC1C2C(C)CC12C | O=C1OC2CC12 | 126.111 | 27.541 | -0.2532 | 3 | 0 |
23,532 | 2.02944 | 1.78628 | 1.07411 | 1.1846 | 78.92 | -0.2359 | 0.0077 | 0.2436 | 1,110.1107 | 0.122607 | -400.636338 | -400.628001 | -400.627057 | -400.669248 | 31.851 | ON=C1C2CC2C1C#C | C#CC1C(=NO)C2CC12 | false | CCC1C(CC)C2CC12 | N=C1CC2CC12 | 121.139 | 33.1415 | 0.7157 | 2 | 1 |
68,493 | 3.07648 | 1.3159 | 1.12373 | 2.5384 | 79.75 | -0.2397 | 0.0062 | 0.2459 | 1,114.8349 | 0.134136 | -384.628742 | -384.620264 | -384.61932 | -384.66159 | 32.294 | CC12CC(C1C#C)C2=O | C#CC1C2CC1(C)C2=O | false | CCC1C2CC1(C)C2C | O=C1C2CC1C2 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
75,892 | 2.36433 | 1.47324 | 1.22031 | 3.0494 | 82.61 | -0.253 | 0.031 | 0.284 | 1,160.7686 | 0.194094 | -404.384947 | -404.375504 | -404.37456 | -404.418517 | 36.526 | CC1C(=N)OCC1(C)C | CC1C(=N)OCC1(C)C | true | CC1CCC(C)(C)C1C | N=C1CCCO1 | 127.187 | 36.6237 | 1.65617 | 2 | 1 |
119,444 | 4.66268 | 0.89882 | 0.8546 | 3.4275 | 75.4 | -0.2588 | 0.0213 | 0.2801 | 1,398.0038 | 0.146343 | -439.041853 | -439.03304 | -439.032095 | -439.076154 | 31.973 | COCC12CC1C(=N)O2 | COCC12CC1C(=N)O2 | true | CCCC12CC(C)C1C2 | N=C1OC2CC12 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
27,986 | 2.4691 | 1.39705 | 0.89818 | 3.388 | 81.88 | -0.1927 | -0.0249 | 0.1678 | 1,252.6991 | 0.136709 | -418.066743 | -418.058099 | -418.057155 | -418.099757 | 32.459 | CC1=CC(N)=CN1C=O | Cc1cc(N)cn1C=O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 124.143 | 35.7299 | 0.41702 | 3 | 1 |
122,367 | 5.02562 | 0.70989 | 0.69711 | 2.6775 | 80.44 | -0.2353 | 0.0822 | 0.3175 | 1,709.0993 | 0.181313 | -424.141308 | -424.132189 | -424.131244 | -424.176528 | 33.362 | CCOCC1C2CC1O2 | CCOCC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
74,262 | 2.611 | 1.40182 | 1.12439 | 3.3332 | 74.84 | -0.222 | -0.0095 | 0.2125 | 1,151.14 | 0.145991 | -439.139517 | -439.130246 | -439.129302 | -439.173043 | 34.891 | CC1=CC(C)(O)C(=O)N1 | CC1=CC(C)(O)C(=O)N1 | true | CC1CC(C)C(C)(C)C1 | O=C1CC=CN1 | 127.143 | 32.5235 | -0.229 | 2 | 2 |
40,873 | 4.06101 | 1.43285 | 1.31585 | 2.5702 | 70.14 | -0.2381 | 0.0716 | 0.3097 | 978.82 | 0.136511 | -421.722782 | -421.715969 | -421.715025 | -421.754284 | 26.921 | C1OCC11C2C3OC1C23 | C1OCC12C1OC3C1C32 | false | C1CC2(C1)C1CC3C1C32 | C1OCC12C1OC3C1C32 | 124.139 | 28.893 | 0.03 | 2 | 0 |
31,530 | 3.10142 | 1.05918 | 0.8409 | 1.2497 | 89.4 | -0.1724 | 0.0553 | 0.2277 | 1,452.4794 | 0.182201 | -383.310373 | -383.299946 | -383.299002 | -383.346594 | 37.115 | CNC1=CC(C)=C(C)N1 | CNc1cc(C)c(C)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 124.187 | 39.8134 | 1.67324 | 1 | 2 |
61,079 | 3.60529 | 1.07615 | 0.89704 | 1.7665 | 65.16 | -0.2643 | -0.0397 | 0.2246 | 1,257.4929 | 0.135139 | -496.099257 | -496.090708 | -496.089763 | -496.133341 | 30.492 | OC(C=O)C1COCO1 | O=CC(O)C1COCO1 | false | CCC(C)C1CCCC1 | C1COCO1 | 132.115 | 27.7628 | -1.0809 | 4 | 1 |
82,904 | 2.95729 | 1.81796 | 1.57079 | 1.2943 | 80.05 | -0.2541 | 0.0771 | 0.3313 | 942.4634 | 0.188173 | -387.08518 | -387.078713 | -387.077769 | -387.115509 | 28.84 | OC1C2CC3CC2CC13 | OC1C2CC3CC2CC31 | false | CC1C2CC3CC2CC31 | C1C2CC3CC2CC13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
95,106 | 2.59069 | 1.65306 | 1.19835 | 4.3267 | 79.82 | -0.2195 | 0.026 | 0.2456 | 1,070.663 | 0.16087 | -382.066147 | -382.057959 | -382.057015 | -382.098665 | 31.804 | CN1CCC2CC12C#N | CN1CCC2CC21C#N | false | CCC12CC1CCC2C | C1CC2CC2N1 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
81,524 | 3.80768 | 1.28865 | 1.07785 | 2.1921 | 68.03 | -0.2558 | 0.0201 | 0.2759 | 1,079.0759 | 0.10971 | -457.641851 | -457.63371 | -457.632765 | -457.674121 | 31.69 | OC1C2OC1C2(O)C#C | C#CC1(O)C2OC1C2O | false | CCC1(C)C2CC1C2C | C1C2CC1O2 | 126.111 | 28.4506 | -1.5074 | 3 | 2 |
130,327 | 3.21265 | 1.28809 | 0.99582 | 4.3464 | 68.65 | -0.2466 | -0.0319 | 0.2147 | 1,129.2144 | 0.100388 | -432.794823 | -432.786747 | -432.785803 | -432.827739 | 30.005 | NC1=NON=C1CC#C | C#CCc1nonc1N | false | CCCC1CCCC1C | c1cnon1 | 123.115 | 31.2474 | -0.1725 | 4 | 1 |
70,260 | 2.85883 | 1.43818 | 1.18102 | 3.8337 | 75.3 | -0.2598 | 0.0178 | 0.2776 | 1,089.2191 | 0.147778 | -401.955111 | -401.946862 | -401.945918 | -401.988083 | 31.378 | CC12CC1CC(O2)C#N | CC12CC1CC(C#N)O2 | false | CCC1CC2CC2(C)C1 | C1CC2CC2O1 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
100,429 | 2.81705 | 0.79445 | 0.68478 | 0.7388 | 89.6 | -0.2428 | 0.0322 | 0.275 | 1,778.235 | 0.213897 | -405.567484 | -405.555735 | -405.554791 | -405.606431 | 41.166 | COC(C)=NCC(C)C | COC(C)=NCC(C)C | true | CCC(C)CCC(C)C | 129.203 | 39.823 | 1.7072 | 2 | 0 | |
64,537 | 4.07832 | 1.2509 | 1.1108 | 3.6614 | 72.36 | -0.2452 | -0.027 | 0.2183 | 1,086.8514 | 0.133914 | -421.746874 | -421.738978 | -421.738034 | -421.779192 | 30.443 | CC1(C=O)C2C3OC3C12 | CC1(C=O)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
66,760 | 2.82545 | 2.15131 | 1.54738 | 3.8513 | 68.81 | -0.2347 | 0.003 | 0.2377 | 849.3757 | 0.113425 | -416.699326 | -416.692767 | -416.691823 | -416.729959 | 26.831 | OC12C3C4C3N(C14)C2=N | N=C1N2C3C4C3C1(O)C42 | false | CC1C2C3C4C3C1(C)C24 | N=C1C2C3C4C2N1C34 | 122.127 | 29.0715 | -0.97923 | 2 | 2 |
38,744 | 2.42821 | 2.18643 | 1.78052 | 0.2908 | 85.06 | -0.2284 | 0.0253 | 0.2537 | 907.729 | 0.187991 | -349.973159 | -349.966818 | -349.965874 | -350.003282 | 28.313 | C1C2CC3CC2C1C=C3 | C1=CC2CC3CC1CC23 | false | C1CC2CC3CC1CC23 | C1=CC2CC3CC1CC23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
62,880 | 2.83408 | 1.57831 | 1.15938 | 2.7007 | 72.02 | -0.2498 | 0.0572 | 0.307 | 1,084.4508 | 0.15613 | -460.091976 | -460.083025 | -460.082081 | -460.124713 | 35.415 | CC1(O)C2OC1C2(C)O | CC1(O)C2OC1C2(C)O | true | CC1(C)C2CC1C2(C)C | C1C2CC1O2 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
76,208 | 2.29263 | 1.3492 | 1.25023 | 1.8752 | 74.88 | -0.2456 | 0.0631 | 0.3087 | 1,162.7979 | 0.178268 | -461.352086 | -461.341582 | -461.340638 | -461.38625 | 40.168 | CC1(O)CC(C)(O)C1O | CC1(O)CC(C)(O)C1O | true | CC1C(C)(C)CC1(C)C | C1CCC1 | 132.159 | 31.8714 | -0.747 | 3 | 3 |
76,477 | 3.11542 | 1.05066 | 0.99525 | 4.0641 | 76.88 | -0.2393 | -0.0174 | 0.222 | 1,274.9067 | 0.156519 | -423.016248 | -423.006988 | -423.006044 | -423.050513 | 34.596 | CC1C(O)C11CC(=O)C1 | CC1C(O)C12CC(=O)C2 | false | CC1CC2(C1)C(C)C2C | O=C1CC2(CC2)C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
27,600 | 3.4167 | 1.20206 | 0.88922 | 0.8274 | 86.52 | -0.2228 | -0.0292 | 0.1936 | 1,227.4571 | 0.113364 | -383.530312 | -383.522691 | -383.521747 | -383.562198 | 30.05 | OC1=CC(=CC=C1)C#C | C#Cc1cccc(O)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 118.135 | 36.0418 | 1.3735 | 1 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.