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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
18,286 | 3.04925 | 2.18919 | 1.98025 | 2.1128 | 67.9 | -0.2307 | 0.023 | 0.2537 | 789.406 | 0.144306 | -363.860338 | -363.853213 | -363.852269 | -363.891666 | 26.817 | CC1C2COC=NC12 | CC1C2COC=NC12 | true | CC1C2CCCCC12 | C1=NC2CC2CO1 | 111.144 | 30.886 | 0.6794 | 2 | 0 |
132,157 | 3.19426 | 1.32913 | 0.94063 | 6.0203 | 75.5 | -0.1918 | -0.005 | 0.1869 | 1,151.0026 | 0.114583 | -458.122502 | -458.114771 | -458.113827 | -458.154454 | 30.253 | NC1=CC(=N)C(F)=CN1 | N=c1cc(N)[nH]cc1F | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]cc1 | 127.122 | 31.0178 | 0.21547 | 2 | 3 |
121,768 | 3.23111 | 0.73227 | 0.60666 | 3.2024 | 86.84 | -0.238 | -0.035 | 0.203 | 1,854.8677 | 0.1691 | -399.348219 | -399.337234 | -399.33629 | -399.385486 | 37.533 | CCCNC(=NC)C#N | CCCNC(C#N)=NC | false | CCCCC(CC)CC | 125.175 | 37.2657 | 0.53788 | 2 | 1 | |
27,886 | 1.81221 | 1.78984 | 0.90555 | 1.939 | 80.09 | -0.2076 | 0.0104 | 0.2179 | 1,242.6743 | 0.136005 | -421.904211 | -421.895664 | -421.89472 | -421.937794 | 32.632 | CC1=CC(O)=CC(O)=C1 | Cc1cc(O)cc(O)c1 | false | CC1CC(C)CC(C)C1 | c1ccccc1 | 124.139 | 34.5086 | 1.40622 | 2 | 2 |
14,383 | 3.62633 | 2.21412 | 1.87391 | 1.6937 | 69.86 | -0.2276 | 0.083 | 0.3106 | 793.1503 | 0.153219 | -347.739658 | -347.73258 | -347.731636 | -347.77026 | 28.603 | CC1(C)C2C3OC1C23 | CC1(C)C2OC3C2C31 | false | CC1(C)C2CC3C2C31 | C1C2OC3C1C23 | 110.156 | 29.422 | 1.0396 | 1 | 0 |
117,695 | 4.02764 | 0.77131 | 0.76303 | 1.3633 | 88.7 | -0.2549 | 0.0511 | 0.306 | 1,622.0235 | 0.201369 | -388.255307 | -388.243927 | -388.242982 | -388.291578 | 41.386 | COCC(C)(C)CC#C | C#CCC(C)(C)COC | false | CCCC(C)(C)CCC | 126.199 | 39.107 | 1.6823 | 1 | 0 | |
112,938 | 4.12561 | 0.82234 | 0.72918 | 4.7101 | 77.87 | -0.2319 | 0.0359 | 0.2677 | 1,563.9728 | 0.169325 | -440.297802 | -440.287516 | -440.286572 | -440.334861 | 35.203 | CC(=O)N1CC(CO)C1 | CC(=O)N1CC(CO)C1 | true | CCC1CC(C(C)C)C1 | C1CNC1 | 129.159 | 32.8298 | -0.543 | 2 | 1 |
123,653 | 4.13375 | 1.58014 | 1.24935 | 4.0988 | 70.82 | -0.2024 | 0.0082 | 0.2106 | 952.3155 | 0.115914 | -416.772739 | -416.766519 | -416.765574 | -416.803151 | 25.52 | C1C2NC3=C(C=NO3)C12 | c1noc2c1C1CC1N2 | false | C1CC2CC3CC3C2C1 | c1noc2c1C1CC1N2 | 122.127 | 31.2717 | 0.956 | 3 | 1 |
55,268 | 3.33609 | 1.17942 | 0.95258 | 2.7301 | 70.21 | -0.2364 | 0.0161 | 0.2525 | 1,227.9795 | 0.136563 | -455.209122 | -455.20029 | -455.199346 | -455.243469 | 31.783 | CC1=NC(CO1)C(N)=O | CC1=NC(C(N)=O)CO1 | false | CC1CCC(C(C)C)C1 | C1=NCCO1 | 128.131 | 32.0434 | -0.7111 | 3 | 1 |
95,390 | 2.2705 | 1.71915 | 1.0138 | 4.7673 | 77.16 | -0.2157 | -0.0371 | 0.1786 | 1,150.9838 | 0.148724 | -439.128765 | -439.120209 | -439.119264 | -439.161737 | 32.445 | CC1=CNCC(O)C1=O | CC1=CNCC(O)C1=O | true | CC1CCCC(C)C1C | O=C1C=CNCC1 | 127.143 | 32.7735 | -0.5766 | 3 | 2 |
3,356 | 4.45651 | 2.92616 | 2.27501 | 1.5043 | 62.84 | -0.2478 | 0.0809 | 0.3287 | 648.7122 | 0.151225 | -309.71344 | -309.707473 | -309.706529 | -309.743542 | 23.05 | C1CC2COCC12 | C1CC2COCC12 | true | C1CC2CCC2C1 | C1CC2COCC12 | 98.145 | 27.033 | 1.0428 | 1 | 0 |
16,461 | 3.17062 | 2.68272 | 1.77445 | 2.0098 | 70.66 | -0.2274 | 0.08 | 0.3074 | 788.4781 | 0.155087 | -347.755727 | -347.749216 | -347.748272 | -347.785873 | 26.792 | CC12CCC3C1OC23 | CC12CCC3C1OC32 | false | CC12CCC3C1CC32 | C1CC2C3OC2C13 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
77,684 | 1.8852 | 1.65374 | 1.574 | 2.4046 | 70.82 | -0.2316 | 0.0613 | 0.2928 | 1,031.4452 | 0.158126 | -460.144252 | -460.135139 | -460.134195 | -460.177197 | 35.212 | OC1C2(O)CCCC12O | OC1C2(O)CCCC12O | true | CC1C2(C)CCCC12C | C1CC2CC2C1 | 130.143 | 29.7574 | -0.993 | 3 | 3 |
131,717 | 2.80738 | 1.51777 | 0.99113 | 2.3348 | 63.95 | -0.2815 | -0.1133 | 0.1682 | 1,083.0858 | 0.088308 | -489.86991 | -489.862194 | -489.86125 | -489.902685 | 27.498 | OCC1=NC=NOC1=O | O=c1oncnc1CO | false | CCC1CCCCC1C | O=c1cncno1 | 128.087 | 26.4908 | -1.0779 | 5 | 1 |
18,948 | 6.81525 | 1.51544 | 1.46054 | 3.0874 | 61.7 | -0.2567 | 0.0196 | 0.2763 | 825.222 | 0.09607 | -361.373817 | -361.367942 | -361.366998 | -361.40391 | 22.616 | N#CC1C2C3OC2C13 | N#CC1C2C3OC2C13 | true | CCC1C2C3CC2C13 | C1C2C3OC2C13 | 107.112 | 24.744 | 0.15318 | 2 | 0 |
79,387 | 3.302 | 1.39066 | 1.10976 | 1.7354 | 75.88 | -0.2537 | 0.0278 | 0.2815 | 1,076.6585 | 0.123739 | -400.609174 | -400.60173 | -400.600786 | -400.640925 | 29.681 | OC1C2N3CC2(C#C)C13 | C#CC12CN3C1C(O)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 121.139 | 31.5548 | -0.9531 | 2 | 1 |
10,149 | 2.67464 | 1.25618 | 0.90075 | 2.3004 | 75.29 | -0.2517 | -0.0314 | 0.2203 | 1,287.6577 | 0.150233 | -347.784756 | -347.775091 | -347.774146 | -347.820062 | 33.547 | CCCC(C=O)C#C | C#CC(C=O)CCC | false | CCCC(CC)CC | 110.156 | 33.295 | 1.2348 | 1 | 0 | |
23,165 | 1.86512 | 1.35728 | 0.84994 | 0.9001 | 86.7 | -0.2395 | 0.0091 | 0.2487 | 1,424.1912 | 0.192154 | -404.307855 | -404.297585 | -404.29664 | -404.343616 | 37.841 | CCC1C(C)CC1=NO | CCC1C(=NO)CC1C | false | CCC1CC(C)C1CC | N=C1CCC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
75,372 | 2.64021 | 1.42918 | 1.18658 | 0.3074 | 90.42 | -0.2255 | 0.0319 | 0.2574 | 1,184.4888 | 0.207804 | -351.17098 | -351.162418 | -351.161473 | -351.204491 | 33.746 | CC1=CCC2CCC2C1 | CC1=CCC2CCC2C1 | true | CC1CCC2CCC2C1 | C1=CCC2CCC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
75,661 | 2.88633 | 1.28993 | 1.10598 | 3.1959 | 78.09 | -0.2365 | -0.03 | 0.2065 | 1,129.3801 | 0.122181 | -400.687103 | -400.678555 | -400.677611 | -400.720209 | 32.108 | CC1C(=O)C2NC12C#C | C#CC12NC1C(=O)C2C | false | CCC12CC1C(C)C2C | O=C1CC2NC12 | 121.139 | 32.6587 | -0.451 | 2 | 1 |
1,271 | 5.66482 | 1.4013 | 1.20323 | 1.2514 | 58.74 | -0.2714 | 0.0271 | 0.2984 | 986.6162 | 0.135552 | -362.917261 | -362.909041 | -362.908097 | -362.950291 | 28.474 | CC(=N)OCCO | CC(=N)OCCO | true | CCCCC(C)C | 103.121 | 26.4385 | -0.00753 | 3 | 2 | |
115,748 | 3.63932 | 0.85762 | 0.737 | 2.3807 | 85.13 | -0.2424 | 0.0538 | 0.2963 | 1,580.8104 | 0.180401 | -387.0407 | -387.030603 | -387.029659 | -387.077093 | 36.229 | CCC1COC1CC#C | C#CCC1OCC1CC | false | CCCC1CCC1CC | C1COC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
12,233 | 3.51635 | 1.54974 | 1.2328 | 0.9326 | 67.6 | -0.2556 | 0.0179 | 0.2734 | 1,024.7103 | 0.140286 | -400.993884 | -400.984858 | -400.983914 | -401.027868 | 31.188 | CN=C1OC(C)C1O | CN=C1OC(C)C1O | true | CCC1CC(C)C1C | N=C1CCO1 | 115.132 | 29.9128 | -0.2057 | 3 | 1 |
120,933 | 3.06276 | 0.9789 | 0.88276 | 0.9059 | 87.17 | -0.2388 | 0.0869 | 0.3258 | 1,476.6891 | 0.204363 | -388.2657 | -388.255857 | -388.254912 | -388.300725 | 36.731 | CCOC1CC2CC12C | CCOC1CC2CC21C | false | CCCC1CC2CC12C | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
76,088 | 2.29467 | 1.24349 | 0.99767 | 4.1116 | 84.32 | -0.2655 | 0.0322 | 0.2977 | 1,286.6275 | 0.170705 | -366.007152 | -365.99786 | -365.996916 | -366.041825 | 34.262 | CC1C(C#N)C1C1CC1 | CC1C(C#N)C1C1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CC1 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
125,086 | 3.21811 | 1.19065 | 0.9062 | 2.2306 | 73.9 | -0.2364 | 0.0003 | 0.2367 | 1,242.5322 | 0.124865 | -434.080833 | -434.072133 | -434.071189 | -434.115473 | 30.447 | CC1=C(NN=C1)OC=N | Cc1cn[nH]c1OC=N | false | CCCC1CCCC1C | c1cn[nH]c1 | 125.131 | 32.7364 | 0.70399 | 3 | 2 |
97,214 | 2.36928 | 1.40849 | 1.02998 | 4.4015 | 75.73 | -0.2623 | 0.0002 | 0.2625 | 1,191.4022 | 0.136622 | -418.036944 | -418.028135 | -418.027191 | -418.071436 | 30.863 | CN=C1OCCC1C#N | CN=C1OCCC1C#N | true | CCC1CCCC1CC | N=C1CCCO1 | 124.143 | 33.031 | 0.57478 | 3 | 0 |
132,385 | 2.01517 | 1.87565 | 0.97175 | 3.3873 | 64.26 | -0.2394 | -0.0047 | 0.2347 | 1,088.1364 | 0.091 | -494.119873 | -494.112678 | -494.111734 | -494.15143 | 27.796 | NC1=CC(O)=NC(F)=N1 | Nc1cc(O)nc(F)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
13,232 | 7.0867 | 0.8369 | 0.80422 | 1.4375 | 73.66 | -0.2469 | 0.0512 | 0.298 | 1,401.6251 | 0.152529 | -347.747399 | -347.738748 | -347.737804 | -347.781835 | 30.521 | C#CCCC1COC1 | C#CCCC1COC1 | true | CCCCC1CCC1 | C1COC1 | 110.156 | 32.376 | 1.0462 | 1 | 0 |
53,166 | 3.88525 | 0.97713 | 0.93326 | 2.1447 | 83.5 | -0.2412 | 0.0433 | 0.2845 | 1,347.8074 | 0.159866 | -385.849726 | -385.841217 | -385.840273 | -385.885534 | 31.425 | CC#CC1C2CCC1O2 | CC#CC1C2CCC1O2 | true | CCCC1C2CCC1C2 | C1CC2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
107,464 | 2.38157 | 1.32183 | 1.14359 | 0.349 | 92.34 | -0.2413 | 0.0862 | 0.3275 | 1,279.1457 | 0.228162 | -352.342278 | -352.332365 | -352.331421 | -352.376389 | 39.104 | CCC12CC1CC2(C)C | CCC12CC1CC2(C)C | true | CCC12CC1CC2(C)C | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
99,963 | 2.29608 | 1.22769 | 1.18145 | 2.1422 | 77.06 | -0.2531 | 0.057 | 0.3102 | 1,238.3718 | 0.202094 | -462.568651 | -462.557643 | -462.556699 | -462.603299 | 42.741 | CC(C)(O)C(C)(O)CO | CC(C)(O)C(C)(O)CO | true | CCC(C)(C)C(C)(C)C | 134.175 | 34.0074 | -0.4994 | 3 | 3 | |
349 | 9.60396 | 2.43366 | 1.96569 | 1.7556 | 46.66 | -0.2806 | -0.0424 | 0.2382 | 595.6777 | 0.071026 | -305.155985 | -305.149492 | -305.148548 | -305.186165 | 21.393 | COC(=O)C#C | C#CC(=O)OC | false | CCC(C)CC | 84.074 | 20.849 | -0.2074 | 2 | 0 | |
36,967 | 6.58863 | 0.54772 | 0.54167 | 1.1923 | 88.29 | -0.2302 | 0.09 | 0.3201 | 2,108.3796 | 0.205584 | -384.402327 | -384.392629 | -384.391684 | -384.438242 | 35.422 | C(CN1CC1)CN1CC1 | C(CN1CC1)CN1CC1 | true | C(CC1CC1)CC1CC1 | C(CN1CC1)CN1CC1 | 126.203 | 37.497 | 0.0077 | 2 | 0 |
67,233 | 2.73967 | 1.62344 | 1.32012 | 2.2269 | 75.74 | -0.2443 | -0.0288 | 0.2155 | 1,018.8862 | 0.146983 | -401.893268 | -401.885275 | -401.884331 | -401.926094 | 30.213 | CC12C3CC1C(C=O)N23 | CC12C3CC1N2C3C=O | false | CCC1C2CC3C1C23C | C1C2CN3C1C23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
108,067 | 2.65709 | 1.54146 | 1.14855 | 1.6881 | 82.5 | -0.2204 | 0.0862 | 0.3066 | 1,156.7672 | 0.181428 | -387.038196 | -387.02941 | -387.028466 | -387.071469 | 34.007 | CCC12OC3CC1(C)C23 | CCC12OC3CC1(C)C32 | false | CCC12CC3CC1(C)C32 | C1C2OC3C1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
101,463 | 3.25384 | 1.07727 | 0.87025 | 1.3574 | 76.07 | -0.2463 | 0.0216 | 0.2679 | 1,354.9591 | 0.170634 | -440.291218 | -440.281801 | -440.280857 | -440.326258 | 33.514 | COC(C)C1COC=N1 | COC(C)C1COC=N1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 129.159 | 34.703 | 0.4484 | 3 | 0 |
45,298 | 4.50818 | 1.30091 | 1.05079 | 4.7773 | 80 | -0.2364 | -0.0494 | 0.1871 | 1,086.9421 | 0.127703 | -400.806132 | -400.79943 | -400.798486 | -400.837151 | 26.977 | O=C1NC2CC=CC2=C1 | O=C1C=C2C=CCC2N1 | false | CC1CC2CCCC2C1 | O=C1C=C2C=CCC2N1 | 121.139 | 33.7707 | 0.3711 | 1 | 1 |
109,977 | 2.23578 | 1.28605 | 0.91866 | 2.6924 | 79.17 | -0.2748 | 0.0279 | 0.3028 | 1,303.0106 | 0.170743 | -403.157179 | -403.147746 | -403.146802 | -403.191432 | 35.092 | CCC1C(O)CC1C#N | CCC1C(O)CC1C#N | true | CCC1CC(C)C1CC | C1CCC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
29,578 | 2.88265 | 1.37059 | 0.98062 | 3.1711 | 78.92 | -0.1802 | 0.0458 | 0.226 | 1,188.3845 | 0.150254 | -398.12555 | -398.117023 | -398.116079 | -398.159165 | 32.352 | NC1=CNC=C1C1CN1 | Nc1c[nH]cc1C1CN1 | false | CC1CCCC1C1CC1 | c1cc(C2CN2)c[nH]1 | 123.159 | 35.9488 | 0.2412 | 2 | 3 |
68,407 | 2.20125 | 1.83262 | 1.53537 | 2.7177 | 77.31 | -0.234 | 0.069 | 0.303 | 1,012.9882 | 0.181305 | -424.215731 | -424.206886 | -424.205942 | -424.248226 | 35.443 | CC12CC(CC1(C)O)O2 | CC1(O)CC2CC1(C)O2 | false | CC1(C)CC2CC1(C)C2 | C1CC2CC1O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
28,682 | 3.62628 | 1.03143 | 0.83995 | 2.1762 | 76.36 | -0.2276 | 0.0125 | 0.24 | 1,331.8735 | 0.125506 | -396.993936 | -396.985351 | -396.984406 | -397.028404 | 30.366 | CC1=NC=C(CC#N)N1 | Cc1ncc(CC#N)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 121.143 | 32.6417 | 0.7842 | 2 | 1 |
110,245 | 2.25167 | 1.32587 | 0.95816 | 3.3016 | 83.93 | -0.2339 | 0.0155 | 0.2495 | 1,310.1305 | 0.181696 | -387.051552 | -387.04221 | -387.041266 | -387.08638 | 34.712 | CCC1C2C(C)C1C2=O | CCC1C2C(=O)C1C2C | false | CCC1C2C(C)C1C2C | O=C1C2CC1C2 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
129,716 | 2.36001 | 1.905 | 1.05478 | 2.0629 | 76.19 | -0.182 | -0.0229 | 0.1591 | 1,053.2173 | 0.114786 | -450.143577 | -450.135543 | -450.134599 | -450.175666 | 31.208 | NC1=C(O)C=NNC1=N | N=c1[nH]ncc(O)c1N | false | CC1CCCC(C)C1C | N=c1cccn[nH]1 | 126.119 | 30.5196 | -0.82303 | 4 | 4 |
42,206 | 3.35187 | 1.15629 | 0.8714 | 4.9218 | 85.18 | -0.2054 | -0.0507 | 0.1546 | 1,267.1125 | 0.124423 | -400.740258 | -400.731762 | -400.730818 | -400.773823 | 31.072 | O=C(C#C)C1=CNCC1 | C#CC(=O)C1=CNCC1 | false | CCC(C)C1CCCC1 | C1=CNCC1 | 121.139 | 34.5427 | 0.0659 | 2 | 1 |
14,364 | 4.11976 | 2.11769 | 1.85842 | 1.6221 | 71.57 | -0.2414 | 0.0942 | 0.3356 | 780.3068 | 0.156899 | -347.729632 | -347.723537 | -347.722593 | -347.75974 | 25.107 | C1C2CC11COCC21 | C1OCC23CC(C2)C13 | false | C1CC2C3CC2(C1)C3 | C1OCC23CC(C2)C13 | 110.156 | 29.466 | 1.0428 | 1 | 0 |
80,657 | 2.53389 | 1.7524 | 1.27548 | 2.1278 | 74 | -0.2415 | -0.0193 | 0.2222 | 1,030.7955 | 0.160149 | -423.043794 | -423.035996 | -423.035052 | -423.076146 | 30.628 | CC1C2CC(CC1=O)O2 | CC1C(=O)CC2CC1O2 | false | CC1CC2CC(C2)C1C | O=C1CC2CC(C1)O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
13,148 | 3.58868 | 1.12001 | 0.94994 | 2.2572 | 70.94 | -0.2547 | 0.0755 | 0.3302 | 1,256.1616 | 0.176663 | -386.120208 | -386.111242 | -386.110298 | -386.153999 | 32.957 | OCCC1CCC1O | OCCC1CCC1O | true | CCCC1CCC1C | C1CCC1 | 116.16 | 30.4336 | 0.1397 | 2 | 2 |
24,743 | 3.6183 | 1.29219 | 0.95215 | 5.5462 | 72.34 | -0.2677 | -0.1009 | 0.1667 | 1,114.6666 | 0.078199 | -435.533155 | -435.525897 | -435.524953 | -435.565589 | 25.753 | O=C(C#N)C1=CC=CO1 | N#CC(=O)c1ccco1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 121.095 | 28.6515 | 0.98588 | 3 | 0 |
49,326 | 2.10555 | 1.66982 | 1.06826 | 2.535 | 74.57 | -0.2495 | -0.0439 | 0.2056 | 1,126.423 | 0.133414 | -421.824599 | -421.816046 | -421.815102 | -421.859111 | 31.254 | O=CC1C(=O)CC11CC1 | O=CC1C(=O)CC12CC2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CC2)C1 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
78,588 | 2.43466 | 1.55394 | 1.17498 | 0.4771 | 90.05 | -0.233 | 0.09 | 0.323 | 1,189.8765 | 0.205512 | -351.115072 | -351.105823 | -351.104879 | -351.148608 | 35.866 | CC1C2C3C(C)C1C23C | CC1C2C(C)C3C1C23C | false | CC1C2C(C)C3C1C23C | C1C2CC3C1C23 | 122.211 | 36.905 | 2.1543 | 0 | 0 |
51,254 | 4.26885 | 1.09553 | 1.00534 | 3.6142 | 80.78 | -0.2012 | -0.0054 | 0.1958 | 1,210.4647 | 0.149767 | -401.943768 | -401.936323 | -401.935379 | -401.976008 | 29.316 | O=CNC1=CC2CC1C2 | O=CNC1=CC2CC1C2 | true | CCCC1CC2CC1C2 | C1=CC2CC1C2 | 123.155 | 33.4967 | 0.6561 | 1 | 1 |
132,930 | 3.12256 | 1.34809 | 0.94159 | 2.9973 | 61.28 | -0.2263 | -0.0496 | 0.1767 | 1,084.3265 | 0.077315 | -521.930065 | -521.923142 | -521.922197 | -521.961628 | 26.251 | FC1=CNC(=O)C=C1F | O=c1cc(F)c(F)c[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 131.081 | 26.9787 | 0.6531 | 1 | 1 |
92,923 | 2.43805 | 1.41491 | 1.06589 | 4.5673 | 82.2 | -0.2261 | -0.0003 | 0.2257 | 1,184.5349 | 0.160762 | -382.084136 | -382.075679 | -382.074735 | -382.11726 | 31.89 | CN1CC=CC(C1)C#N | CN1CC=CC(C#N)C1 | false | CCC1CCCC(C)C1 | C1=CCNCC1 | 122.171 | 35.74 | 0.62778 | 2 | 0 |
92,106 | 2.55085 | 1.60044 | 1.31948 | 0.2508 | 88.51 | -0.2411 | 0.0884 | 0.3295 | 1,114.3454 | 0.207464 | -351.150238 | -351.141905 | -351.140961 | -351.182492 | 33.975 | CC1CC2CC3(C)C2C13 | CC1CC2CC3(C)C1C23 | false | CC1CC2CC3(C)C1C23 | C1CC2C3CC1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
66,539 | 3.18386 | 1.55622 | 1.22673 | 2.5876 | 74.45 | -0.2286 | -0.0314 | 0.1972 | 1,013.2784 | 0.122412 | -400.641785 | -400.634054 | -400.63311 | -400.67408 | 29.012 | CC12C3C4C(N13)C24C=O | CC12C3C4C(N31)C42C=O | false | CCC12C3C4C(C31)C42C | C12C3C1N1C2C31 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
108,634 | 2.41913 | 1.22571 | 0.86588 | 3.7671 | 83.81 | -0.2024 | 0.0072 | 0.2096 | 1,371.3418 | 0.170087 | -403.215888 | -403.206226 | -403.205282 | -403.250714 | 35.393 | CCC1=C(C)NC(=O)C1 | CCC1=C(C)NC(=O)C1 | true | CCC1CC(C)CC1C | O=C1CC=CN1 | 125.171 | 35.7507 | 1.1903 | 1 | 1 |
12,703 | 3.24731 | 1.69958 | 1.31875 | 1.5318 | 77.52 | -0.237 | 0.0768 | 0.3138 | 1,037.0611 | 0.200401 | -350.223742 | -350.214833 | -350.213889 | -350.256688 | 33.784 | CC1COC(C)C1C | CC1COC(C)C1C | true | CC1CCC(C)C1C | C1CCOC1 | 114.188 | 33.742 | 1.6773 | 1 | 0 |
34,781 | 2.29223 | 1.5973 | 1.11583 | 4.0035 | 81.09 | -0.2748 | 0.007 | 0.2818 | 1,093.9853 | 0.124587 | -363.54443 | -363.53672 | -363.535776 | -363.576667 | 29.951 | C#CC12CC(C1)C2C#N | C#CC12CC(C1)C2C#N | true | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 117.151 | 33.093 | 1.16938 | 1 | 0 |
79,981 | 2.271 | 1.7845 | 1.47397 | 2.1525 | 73.28 | -0.245 | -0.0081 | 0.2369 | 972.465 | 0.135083 | -421.816278 | -421.808213 | -421.807269 | -421.848506 | 31.336 | CC12C=CC(C1O)C2=O | CC12C=CC(C1=O)C2O | false | CC1C2CCC1(C)C2C | O=C1C2C=CC1C2 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
72,665 | 2.34865 | 1.48184 | 1.41907 | 1.1981 | 81.75 | -0.244 | 0.0302 | 0.2742 | 1,066.9901 | 0.157389 | -385.834048 | -385.82522 | -385.824275 | -385.867336 | 33.893 | CC12CCC1(CO2)C#C | C#CC12CCC1(C)OC2 | false | CCC12CCC1(C)CC2 | C1CC2OCC12 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
34,771 | 2.14185 | 1.8334 | 1.21763 | 4.3559 | 77.9 | -0.2621 | 0.0229 | 0.285 | 1,034.6665 | 0.124174 | -363.559702 | -363.551702 | -363.550757 | -363.592318 | 30.401 | C#CC1CC2C(C#N)C12 | C#CC1CC2C(C#N)C12 | true | CCC1CC2C(CC)C12 | C1CC2CC12 | 117.151 | 33.023 | 1.02528 | 1 | 0 |
100,925 | 1.94691 | 1.24625 | 0.91287 | 1.9664 | 76.52 | -0.2397 | -0.0242 | 0.2155 | 1,394.2769 | 0.177487 | -461.346471 | -461.335148 | -461.334204 | -461.383916 | 38.416 | COC(C)C(OC)C=O | COC(C)C(C=O)OC | false | CCC(C)C(CC)CC | 132.159 | 33.332 | 0.2352 | 3 | 0 | |
101,025 | 2.05557 | 1.22344 | 0.93736 | 1.6282 | 81.54 | -0.2594 | 0.0633 | 0.3227 | 1,387.042 | 0.20383 | -425.410078 | -425.399388 | -425.398444 | -425.446222 | 39.7 | CCC(O)C1(CO)CC1 | CCC(O)C1(CO)CC1 | true | CCC(C)C1(CC)CC1 | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
132,355 | 1.90231 | 1.78166 | 0.92525 | 2.6483 | 71.61 | -0.2503 | -0.014 | 0.2364 | 1,177.1651 | 0.112472 | -461.989961 | -461.982148 | -461.981204 | -462.022513 | 29.488 | CC1=CC(O)=CC(F)=N1 | Cc1cc(O)cc(F)n1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 127.118 | 30.5968 | 1.23472 | 2 | 1 |
24,398 | 3.61719 | 1.60726 | 1.14038 | 2.0973 | 76.62 | -0.2055 | -0.0172 | 0.1883 | 1,020.0242 | 0.127945 | -400.800094 | -400.793495 | -400.79255 | -400.831062 | 26.156 | C1CC2=C(C=C1)N=CO2 | C1=Cc2ncoc2CC1 | false | C1CCC2CCCC2C1 | C1=Cc2ncoc2CC1 | 121.139 | 33.858 | 1.634 | 2 | 0 |
77,327 | 2.46303 | 1.46126 | 1.11465 | 3.5699 | 73.31 | -0.2585 | 0.0083 | 0.2668 | 1,115.6064 | 0.137109 | -418.069893 | -418.061263 | -418.060318 | -418.103624 | 30.902 | CN1C(CCC1=O)C#N | CN1C(=O)CCC1C#N | false | CCC1CCC(C)C1C | O=C1CCCN1 | 124.143 | 31.405 | 0.13078 | 2 | 0 |
115,484 | 2.57326 | 1.11346 | 0.81936 | 3.0616 | 76.88 | -0.2541 | 0.0192 | 0.2733 | 1,429.9388 | 0.170813 | -440.307861 | -440.298302 | -440.297357 | -440.343084 | 34.098 | CCC1COC(CO)=N1 | CCC1COC(CO)=N1 | true | CCC1CCC(CC)C1 | C1=NCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
129,018 | 4.08865 | 1.66335 | 1.18235 | 2.5831 | 81.82 | -0.2058 | -0.0723 | 0.1334 | 951.9844 | 0.105002 | -395.733551 | -395.727558 | -395.726614 | -395.763753 | 24.403 | N1N=NC=C2C=CC=C12 | c1cc2cnn[nH]c-2c1 | false | C1CCC2CCCC2C1 | c1cc2cnn[nH]c-2c1 | 119.127 | 33.0047 | 0.9095 | 2 | 1 |
116,302 | 2.08504 | 1.28391 | 0.88238 | 1.4152 | 82.07 | -0.247 | 0.081 | 0.328 | 1,396.7404 | 0.205734 | -425.426325 | -425.416214 | -425.41527 | -425.462301 | 36.7 | COC1CCCC1CO | COC1CCCC1CO | true | CCC1CCCC1CC | C1CCCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
105,722 | 2.44949 | 1.53543 | 1.24993 | 3.959 | 71.16 | -0.2786 | -0.0214 | 0.2572 | 1,059.1838 | 0.122989 | -437.886716 | -437.878108 | -437.877163 | -437.920289 | 30.865 | COC1(OCC=C1)C#N | COC1(C#N)C=CCO1 | false | CCC1(CC)CCCC1 | C1=CCOC1 | 125.127 | 30.445 | 0.43908 | 3 | 0 |
130,515 | 4.05789 | 1.79154 | 1.24283 | 3.0204 | 70.57 | -0.2745 | -0.1115 | 0.163 | 888.1764 | 0.081002 | -431.666488 | -431.660826 | -431.659882 | -431.69651 | 22.14 | O1N=CC=C2N=CN=C12 | c1cc2ncnc-2on1 | false | C1CCC2CCCC2C1 | c1cc2ncnc-2on1 | 121.099 | 28.715 | 0.5694 | 4 | 0 |
74,740 | 2.41029 | 1.84015 | 1.37987 | 3.4639 | 76.09 | -0.226 | -0.0074 | 0.2186 | 995.8822 | 0.150213 | -401.990644 | -401.9833 | -401.982356 | -402.0222 | 29.582 | CC1=CC2CC1C(=O)N2 | CC1=CC2CC1C(=O)N2 | true | CC1CC2CC(C)C1C2 | O=C1NC2C=CC1C2 | 123.155 | 33.7947 | 0.451 | 1 | 1 |
116,262 | 2.10953 | 1.35517 | 0.99446 | 0.7622 | 83.27 | -0.255 | 0.0485 | 0.3036 | 1,275.6775 | 0.182541 | -387.066935 | -387.057333 | -387.056388 | -387.10173 | 35.698 | OCC1CCCC1C#C | C#CC1CCCC1CO | false | CCC1CCCC1CC | C1CCCC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
70,110 | 2.42515 | 1.6496 | 1.23126 | 2.0357 | 82.38 | -0.2295 | 0.0079 | 0.2374 | 1,070.1807 | 0.147064 | -364.759565 | -364.751243 | -364.750298 | -364.792139 | 32.607 | CC12NC1C=CC2C#C | C#CC1C=CC2NC12C | false | CCC1CCC2CC12C | C1=CC2NC2C1 | 119.167 | 36.7917 | 0.5361 | 1 | 1 |
61,100 | 2.40111 | 1.24115 | 1.03254 | 5.5734 | 75.44 | -0.3036 | -0.0118 | 0.2918 | 1,184.009 | 0.10991 | -379.658823 | -379.649276 | -379.648331 | -379.693242 | 33.885 | CC(CC#N)(C#C)C#N | C#CC(C)(C#N)CC#N | false | CCCC(C)(CC)CC | 118.139 | 32.783 | 1.06316 | 2 | 0 | |
49,949 | 2.27833 | 1.28607 | 0.98691 | 2.2323 | 71.55 | -0.272 | -0.0629 | 0.2091 | 1,175.0746 | 0.086459 | -415.551937 | -415.543271 | -415.542327 | -415.585748 | 30.642 | O=CC1NC1(C#C)C#N | C#CC1(C#N)NC1C=O | false | CCC1CC1(CC)CC | C1CN1 | 120.111 | 30.1647 | -0.94732 | 3 | 1 |
125,090 | 3.2478 | 1.25031 | 0.90905 | 3.1563 | 77.18 | -0.2153 | -0.0572 | 0.158 | 1,219.3213 | 0.125121 | -434.108954 | -434.100149 | -434.099205 | -434.142492 | 31.736 | CC1=C(NN=C1N)C=O | Cc1c(N)n[nH]c1C=O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 125.131 | 33.1246 | 0.11282 | 3 | 2 |
37,592 | 2.85901 | 2.37578 | 2.01866 | 0.2243 | 72.31 | -0.2317 | 0.0902 | 0.3219 | 788.8365 | 0.153201 | -401.94112 | -401.935726 | -401.934782 | -401.970485 | 24.434 | C1C2C3C4CC(C1O4)N23 | C1C2OC3CC4C2N4C13 | false | C1C2CC3C4C1CC2C34 | C1C2OC3CC4C2N4C13 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
45,734 | 2.86827 | 1.62743 | 1.23983 | 2.8248 | 74.3 | -0.2283 | -0.0357 | 0.1926 | 1,028.1647 | 0.136146 | -421.833228 | -421.825458 | -421.824514 | -421.866248 | 29.116 | O=C1CC=CC11CCO1 | O=C1CC=CC12CCO2 | false | CC1CCCC12CCC2 | O=C1CC=CC12CCO2 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
133,368 | 3.13861 | 1.47625 | 1.00497 | 2.5871 | 67.28 | -0.2043 | -0.0644 | 0.1399 | 1,066.3969 | 0.090933 | -490.224079 | -490.216666 | -490.215722 | -490.255979 | 28.325 | NC1=NNC(=N)C(F)=N1 | N=c1[nH]nc(N)nc1F | false | CC1CCC(C)C(C)C1 | N=c1cncn[nH]1 | 129.098 | 26.6078 | -0.99453 | 4 | 3 |
22,938 | 2.56104 | 1.51242 | 1.08117 | 1.026 | 75.62 | -0.2305 | 0.0056 | 0.2362 | 1,129.8402 | 0.14664 | -439.033973 | -439.025405 | -439.024461 | -439.06694 | 32.616 | CC12CC1OCC2=NO | CC12CC1OCC2=NO | true | CCC1CCC2CC12C | N=C1COC2CC12 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
35,533 | 4.72809 | 1.09597 | 0.98431 | 3.8578 | 76.25 | -0.2533 | 0.0055 | 0.2588 | 1,182.3238 | 0.124716 | -400.684768 | -400.677282 | -400.676338 | -400.716794 | 29.044 | C#CC1CC2COC2=N1 | C#CC1CC2COC2=N1 | true | CCC1CC2CCC2C1 | C1CC2COC2=N1 | 121.139 | 34.115 | 0.4368 | 2 | 0 |
23,172 | 2.3951 | 1.61765 | 1.05192 | 1.2392 | 83.73 | -0.2133 | -0.0253 | 0.188 | 1,141.1605 | 0.148032 | -401.914922 | -401.906816 | -401.905872 | -401.947577 | 31.568 | ON=C1C=CCC11CC1 | ON=C1C=CCC12CC2 | false | CCC1CCCC12CC2 | N=C1C=CCC12CC2 | 123.155 | 34.6455 | 1.5567 | 2 | 1 |
35,352 | 2.72279 | 1.44928 | 1.21175 | 0.3404 | 87.6 | -0.2263 | 0.0193 | 0.2457 | 1,104.7285 | 0.159865 | -348.706085 | -348.698119 | -348.697175 | -348.738528 | 31.622 | C#CC1CC2=CCCC12 | C#CC1CC2=CCCC21 | false | CCC1CC2CCCC12 | C1=C2CCC2CC1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
61,246 | 3.3793 | 0.83442 | 0.78389 | 5.9838 | 76.96 | -0.2635 | 0.0325 | 0.2959 | 1,508.8894 | 0.157942 | -419.193896 | -419.183906 | -419.182962 | -419.229728 | 35.511 | CC1NC1C(O)CC#N | CC1NC1C(O)CC#N | true | CCCC(C)C1CC1C | C1CN1 | 126.159 | 32.6225 | -0.37872 | 3 | 2 |
65,030 | 2.43134 | 1.50037 | 1.31772 | 1.2342 | 77.49 | -0.2385 | 0.0704 | 0.309 | 1,101.432 | 0.179961 | -424.194423 | -424.184672 | -424.183728 | -424.229178 | 36.392 | CC1(CCO1)C1(O)CC1 | CC1(C2(O)CC2)CCO1 | false | CC1(C2(C)CC2)CCC1 | C1CC(C2CC2)O1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
14,780 | 10.10633 | 0.5897 | 0.57834 | 4.8037 | 67.47 | -0.2656 | 0.0077 | 0.2733 | 1,866.9837 | 0.151252 | -422.084671 | -422.074998 | -422.074054 | -422.121015 | 31.57 | COCCCOC=O | COCCCOC=O | true | CCCCCCCC | 118.132 | 28.509 | 0.1959 | 3 | 0 | |
112,589 | 3.40923 | 0.92448 | 0.85829 | 2.3971 | 81.44 | -0.2253 | 0.026 | 0.2513 | 1,435.951 | 0.170648 | -399.311456 | -399.301788 | -399.300843 | -399.346092 | 35.477 | CCN1CC(N)(C1)C#N | CCN1CC(N)(C#N)C1 | false | CCC1CC(C)(CC)C1 | C1CNC1 | 125.175 | 34.6454 | -0.45702 | 3 | 1 |
98,198 | 3.04796 | 1.0225 | 0.92809 | 0.4409 | 75.28 | -0.2644 | 0.0172 | 0.2816 | 1,367.5309 | 0.178939 | -461.39748 | -461.386271 | -461.385327 | -461.433881 | 39.412 | COC(=O)C(C)(C)CO | COC(=O)C(C)(C)CO | true | CCC(C)C(C)(C)CC | 132.159 | 32.8828 | 0.1779 | 3 | 1 | |
120,439 | 4.0112 | 0.67558 | 0.66536 | 1.3823 | 89.79 | -0.2612 | 0.0809 | 0.3421 | 1,839.3498 | 0.227282 | -389.487924 | -389.477166 | -389.476222 | -389.523852 | 40.279 | CC1(C)CC(CCO)C1 | CC1(C)CC(CCO)C1 | true | CCCC1CC(C)(C)C1 | C1CCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
57,479 | 2.82949 | 1.26643 | 1.11815 | 1.3822 | 87.17 | -0.2294 | 0.0159 | 0.2453 | 1,235.8628 | 0.204148 | -388.304876 | -388.295054 | -388.29411 | -388.339186 | 37.526 | CC(C)(C)C1OCC=C1 | CC(C)(C)C1C=CCO1 | false | CC(C)(C)C1CCCC1 | C1=CCOC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
81,902 | 2.38692 | 1.84656 | 1.1682 | 5.4683 | 69.1 | -0.2317 | -0.0825 | 0.1492 | 1,030.5252 | 0.124197 | -437.894357 | -437.886428 | -437.885484 | -437.926956 | 29.717 | CC1C2NC2C(=O)C1=O | CC1C(=O)C(=O)C2NC12 | false | CC1C(C)C2CC2C1C | O=C1CC2NC2C1=O | 125.127 | 29.8897 | -0.8853 | 3 | 1 |
105,161 | 2.10783 | 1.40075 | 0.99343 | 2.6346 | 74.96 | -0.2446 | -0.0513 | 0.1933 | 1,209.8306 | 0.134281 | -418.006456 | -417.99706 | -417.996116 | -418.041094 | 33.347 | CNC1(CC1C#N)C=O | CNC1(C=O)CC1C#N | false | CCC1CC1(CC)CC | C1CC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
15,656 | 3.31114 | 1.6878 | 1.22957 | 1.6637 | 71.45 | -0.2434 | 0.0247 | 0.2681 | 1,026.5825 | 0.166012 | -365.08891 | -365.080585 | -365.07964 | -365.122432 | 30.383 | CCC1N=COC1C | CCC1N=COC1C | true | CCC1CCCC1C | C1=NCCO1 | 113.16 | 33.118 | 1.212 | 2 | 0 |
52,409 | 8.15339 | 0.44172 | 0.43555 | 2.7169 | 81.37 | -0.2493 | -0.0204 | 0.2289 | 2,426.8827 | 0.179958 | -424.216364 | -424.206054 | -424.20511 | -424.253912 | 35.299 | O=CCCCCC1CO1 | O=CCCCCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
42,179 | 2.16867 | 1.70625 | 1.04445 | 2.7001 | 71.38 | -0.2756 | -0.1028 | 0.1728 | 1,079.427 | 0.087171 | -415.557029 | -415.54851 | -415.547566 | -415.590661 | 30.341 | O=C(C#N)C1(CN1)C#C | C#CC1(C(=O)C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 120.111 | 30.1867 | -0.94572 | 3 | 1 |
32,318 | 2.74212 | 1.4997 | 0.97533 | 1.731 | 66.73 | -0.2563 | -0.0629 | 0.1934 | 1,113.201 | 0.101399 | -473.873257 | -473.865421 | -473.864477 | -473.906128 | 28.067 | OCC1=CN=COC1=O | O=c1ocncc1CO | false | CCC1CCCCC1C | O=c1ccnco1 | 127.099 | 28.6958 | -0.4729 | 4 | 1 |
93,894 | 2.65514 | 1.44635 | 1.15505 | 2.7442 | 80.88 | -0.2464 | 0.0632 | 0.3095 | 1,159.1872 | 0.196983 | -404.346545 | -404.338167 | -404.337223 | -404.379173 | 33.855 | CC1CCC(O)C2NC12 | CC1CCC(O)C2NC12 | true | CC1CCC(C)C2CC12 | C1CCC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
79,235 | 2.13729 | 1.71791 | 1.61139 | 2.0375 | 74.96 | -0.2418 | 0.0617 | 0.3035 | 995.075 | 0.158824 | -422.979312 | -422.971026 | -422.970082 | -423.0115 | 33.067 | CC12C3CC1(O)C(O)C23 | CC12C3CC1(O)C(O)C32 | false | CC1C2C3CC1(C)C32C | C1C2CC3C1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
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