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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
70,921 | 3.42655 | 1.49225 | 1.2743 | 0.0862 | 88.63 | -0.2364 | 0.0187 | 0.2551 | 1,075.0719 | 0.184199 | -349.899809 | -349.892378 | -349.891434 | -349.931015 | 31.424 | CC12CC3(C1)CC=CC23 | CC12CC3(CC=CC13)C2 | false | CC12CC3(CCCC13)C2 | C1=CC2C3CC2(C1)C3 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
1,968 | 6.9034 | 1.67937 | 1.47296 | 1.2437 | 55.23 | -0.2659 | 0.021 | 0.2869 | 807.6631 | 0.113694 | -361.707841 | -361.701076 | -361.700132 | -361.738859 | 24.5 | OCC1CC(=N)O1 | N=C1CC(CO)O1 | false | CCC1CC(C)C1 | N=C1CCO1 | 101.105 | 24.3025 | -0.25513 | 3 | 2 |
70,570 | 2.43733 | 1.9018 | 1.34867 | 1.287 | 78.12 | -0.2178 | 0.084 | 0.3017 | 1,018.2121 | 0.172055 | -403.097571 | -403.089874 | -403.08893 | -403.129092 | 31.677 | CC12CC1OCC1CN21 | CC12CC1OCC1CN12 | false | CC12CC1CCC1CC12 | C1OC2CC2N2CC12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
125,051 | 2.93784 | 1.2651 | 0.93762 | 3.3218 | 72.24 | -0.2109 | 0.0092 | 0.2201 | 1,226.564 | 0.135587 | -455.142685 | -455.133421 | -455.132477 | -455.176802 | 33.534 | CC1=C(N)ON=C1CO | Cc1c(CO)noc1N | false | CCC1CCC(C)C1C | c1cnoc1 | 128.131 | 31.5752 | 0.05752 | 4 | 2 |
113,316 | 2.47371 | 1.03624 | 0.83311 | 0.9801 | 90.54 | -0.2352 | 0.0391 | 0.2744 | 1,504.3363 | 0.191821 | -367.166645 | -367.155999 | -367.155055 | -367.202464 | 39.122 | CCC1NC1(CC)C#C | C#CC1(CC)NC1CC | false | CCC1CC1(CC)CC | C1CN1 | 123.199 | 39.0697 | 1.1502 | 1 | 1 |
96,823 | 3.00364 | 1.11684 | 0.93573 | 2.8862 | 76.62 | -0.2681 | -0.0097 | 0.2584 | 1,284.5301 | 0.134635 | -418.015061 | -418.005666 | -418.004721 | -418.049957 | 32.579 | CN=C1OC(C#N)C1C | CN=C1OC(C#N)C1C | true | CCC1CC(CC)C1C | N=C1CCO1 | 124.143 | 33.009 | 0.57318 | 3 | 0 |
106,121 | 2.64219 | 1.50382 | 1.21733 | 1.0608 | 75.1 | -0.2247 | 0.079 | 0.3036 | 1,107.087 | 0.158001 | -422.941746 | -422.933358 | -422.932414 | -422.974723 | 31.929 | COC12C3OC1C(C)C23 | COC12C3OC1C2C3C | false | CCC12C3CC1C2C3C | C1C2OC3C1C23 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
30,026 | 3.2273 | 1.6948 | 1.1841 | 3.9696 | 81.75 | -0.2021 | -0.0204 | 0.1817 | 1,021.7137 | 0.139409 | -380.922079 | -380.915043 | -380.914098 | -380.953457 | 27.755 | CC1C=CC2=CN=CN12 | CC1C=Cc2cncn21 | false | CC1CCC2CCCC12 | C1=Cc2cncn2C1 | 120.155 | 35.972 | 1.4709 | 2 | 0 |
122,966 | 5.63835 | 0.49855 | 0.47653 | 2.1053 | 87.49 | -0.2492 | 0.0765 | 0.3257 | 2,388.8306 | 0.225836 | -426.622661 | -426.610612 | -426.609668 | -426.661176 | 41.779 | CCCOCC(C)CO | CCCOCC(C)CO | true | CCCCCC(C)CC | 132.203 | 37.3598 | 1.0414 | 2 | 1 | |
122,979 | 6.30449 | 0.46923 | 0.45071 | 2.9146 | 80.15 | -0.2552 | 0.06 | 0.3152 | 2,426.3635 | 0.203218 | -462.546124 | -462.534761 | -462.533816 | -462.583814 | 39.721 | COCCCC(O)CO | COCCCC(O)CO | true | CCCCCC(C)CC | 134.175 | 34.2026 | -0.2338 | 3 | 2 | |
51,606 | 5.65971 | 0.60019 | 0.57884 | 1.6329 | 75.54 | -0.2471 | -0.0296 | 0.2175 | 1,838.4498 | 0.144839 | -439.071537 | -439.061785 | -439.060841 | -439.108534 | 33.074 | O=CCC1NC1CC=O | O=CCC1NC1CC=O | true | CCCC1CC1CCC | C1CN1 | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
90,579 | 3.43412 | 1.3428 | 1.03298 | 1.8988 | 80.8 | -0.2214 | -0.001 | 0.2205 | 1,168.7271 | 0.149523 | -398.12978 | -398.121692 | -398.120748 | -398.162856 | 30.202 | CC1CN2C1=NCC2=N | CC1CN2C(=N)CN=C12 | false | CC1CC2C(C)CCC12 | N=C1CN=C2CCN12 | 123.159 | 35.8987 | 0.32747 | 2 | 1 |
90,505 | 2.1616 | 1.3932 | 1.22611 | 3.8206 | 70.18 | -0.2337 | -0.0147 | 0.2191 | 1,106.585 | 0.133969 | -458.929939 | -458.921166 | -458.920222 | -458.963307 | 32.819 | OC1CC2C(C=O)C12O | O=CC1C2CC(O)C12O | false | CCC1C2CC(C)C12C | C1CC2CC12 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
72,998 | 2.48584 | 1.61914 | 1.25541 | 2.0385 | 69.91 | -0.2502 | -0.0317 | 0.2184 | 1,033.6212 | 0.133406 | -458.925277 | -458.916673 | -458.915729 | -458.95805 | 32.389 | CC12COC1C2(O)C=O | CC12COC1C2(O)C=O | true | CCC1(C)C2CCC21C | C1OC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
1,451 | 9.32708 | 1.38782 | 1.21736 | 2.2159 | 54.6 | -0.268 | 0.0052 | 0.2731 | 932.7949 | 0.101303 | -377.815601 | -377.807799 | -377.806855 | -377.848312 | 25.52 | CNC(=O)OC=N | CNC(=O)OC=N | true | CCCC(C)CC | 102.093 | 24.3244 | -0.05053 | 3 | 2 | |
95,723 | 2.71697 | 1.32553 | 1.02341 | 2.9174 | 75.65 | -0.2589 | 0.0101 | 0.269 | 1,196.8755 | 0.172218 | -440.293757 | -440.284992 | -440.284048 | -440.3273 | 33.278 | OC1CCOC(=N)CC1 | N=C1CCC(O)CCO1 | false | CC1CCCC(C)CC1 | N=C1CCCCCO1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
24,577 | 3.56446 | 1.60384 | 1.12127 | 1.9179 | 83.85 | -0.1918 | 0.0209 | 0.2127 | 1,059.7357 | 0.151367 | -364.865386 | -364.858281 | -364.857336 | -364.897124 | 28.254 | C1C=CCC2=CC=CN12 | C1=CCn2cccc2C1 | false | C1CCC2CCCC2C1 | C1=CCn2cccc2C1 | 119.167 | 37.276 | 1.6004 | 1 | 0 |
68,717 | 2.36517 | 1.71434 | 1.36309 | 4.5741 | 77.6 | -0.2526 | 0.0057 | 0.2583 | 1,007.7698 | 0.136191 | -380.825347 | -380.817452 | -380.816508 | -380.857569 | 30.404 | CC12CC1(C#N)N1CC21 | CC12CC1(C#N)N1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1N1CC21 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
51,421 | 4.27236 | 1.05195 | 0.99548 | 1.9391 | 66.61 | -0.2551 | -0.0167 | 0.2384 | 1,176.2844 | 0.112123 | -457.725354 | -457.718069 | -457.717125 | -457.758085 | 27.092 | O=COC1C2C=CC1O2 | O=COC1C2C=CC1O2 | true | CCCC1C2CCC1C2 | C1=CC2CC1O2 | 126.111 | 28.738 | -0.1348 | 3 | 0 |
10,385 | 2.76973 | 1.94003 | 1.41063 | 3.3491 | 65.46 | -0.2511 | -0.0397 | 0.2114 | 909.524 | 0.128558 | -383.745282 | -383.737158 | -383.736214 | -383.778751 | 28.397 | O=CC1(CCC1)C=O | O=CC1(C=O)CCC1 | false | CCC1(CC)CCC1 | C1CCC1 | 112.128 | 28.412 | 0.5545 | 2 | 0 |
20,497 | 9.4139 | 0.99803 | 0.90748 | 5.2223 | 73.99 | -0.2382 | -0.0283 | 0.2099 | 1,213.4727 | 0.096526 | -357.625129 | -357.617688 | -357.616744 | -357.658722 | 25.36 | CC#CC1=CN=NN1 | CC#Cc1cnn[nH]1 | false | CCCC1CCCC1 | c1c[nH]nn1 | 107.116 | 28.9347 | 0.1761 | 2 | 1 |
36,793 | 7.62534 | 0.5013 | 0.49096 | 1.3019 | 86.68 | -0.2541 | 0.0347 | 0.2888 | 2,234.9934 | 0.179912 | -387.027311 | -387.01703 | -387.016086 | -387.063989 | 36.56 | C#CCOCCC1CC1 | C#CCOCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
50,419 | 2.26988 | 1.56 | 1.00769 | 4.6096 | 72.14 | -0.2655 | -0.0239 | 0.2416 | 1,127.9412 | 0.113417 | -416.84532 | -416.837309 | -416.836365 | -416.878766 | 28.506 | O=CN1CC=CC1C#N | N#CC1C=CCN1C=O | false | CCC1CCCC1CC | C1=CCNC1 | 122.127 | 31.311 | -0.09322 | 2 | 0 |
124,619 | 2.69321 | 1.36225 | 1.12872 | 2.3697 | 71.72 | -0.2419 | -0.039 | 0.2029 | 1,138.1935 | 0.134806 | -451.291565 | -451.282763 | -451.281819 | -451.326083 | 31.831 | CC(C)N1N=NOC1=N | CC(C)n1nnoc1=N | false | CC(C)C1CCCC1C | N=c1[nH]nno1 | 128.135 | 28.5277 | -0.06853 | 5 | 1 |
3,659 | 3.6429 | 3.53815 | 1.82407 | 3.9411 | 53.06 | -0.2287 | -0.0301 | 0.1986 | 652.8042 | 0.089955 | -356.676972 | -356.670229 | -356.669285 | -356.707806 | 23.379 | CC1=C(N)N=NO1 | Cc1onnc1N | false | CC1CCCC1C | c1conn1 | 99.093 | 23.4474 | -0.03978 | 4 | 1 |
129,979 | 4.75916 | 0.88182 | 0.78957 | 5.1521 | 65.08 | -0.2469 | -0.0291 | 0.2178 | 1,369.5215 | 0.100396 | -470.023333 | -470.015045 | -470.014101 | -470.057426 | 29.191 | NC1=NC(CC=O)=NO1 | Nc1nc(CC=O)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 127.103 | 28.4784 | -0.6068 | 5 | 1 |
103,831 | 2.45627 | 0.93623 | 0.88831 | 0.1004 | 96.82 | -0.2549 | 0.0833 | 0.3382 | 1,587.5675 | 0.249784 | -353.563861 | -353.552366 | -353.551422 | -353.600197 | 43.156 | CCC1(C)CC1C(C)C | CCC1(C)CC1C(C)C | true | CCC1(C)CC1C(C)C | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
83,101 | 2.5647 | 1.73911 | 1.30121 | 2.4423 | 76.81 | -0.225 | -0.0249 | 0.2001 | 1,014.6818 | 0.148255 | -401.948538 | -401.940771 | -401.939827 | -401.98087 | 30.005 | CC1N2CC=CC2C1=O | CC1C(=O)C2C=CCN12 | false | CC1C(C)C2CCCC12 | O=C1CN2CC=CC12 | 123.155 | 34.103 | 0.198 | 2 | 0 |
14,645 | 7.56283 | 0.66972 | 0.62243 | 4.7561 | 72.6 | -0.26 | -0.0021 | 0.2578 | 1,715.9753 | 0.115957 | -362.629996 | -362.620516 | -362.619571 | -362.666514 | 30.43 | CC#CCOCC#N | CC#CCOCC#N | true | CCCCCCCC | 109.128 | 29.882 | 0.54988 | 2 | 0 | |
123,151 | 5.70068 | 0.46391 | 0.4432 | 1.9243 | 88.42 | -0.2466 | 0.0848 | 0.3314 | 2,562.3316 | 0.225273 | -426.616861 | -426.604813 | -426.603869 | -426.6559 | 41.392 | COCCCOC(C)C | COCCCOC(C)C | true | CCCCCCC(C)C | 132.203 | 37.581 | 1.4479 | 2 | 0 | |
128,925 | 7.27267 | 0.76715 | 0.73395 | 0.9648 | 64.15 | -0.3343 | -0.0657 | 0.2686 | 1,423.4014 | 0.090036 | -445.064522 | -445.056782 | -445.055838 | -445.098766 | 25.855 | N#CCCN1N=NN=N1 | N#CCCn1nnnn1 | false | CCCCC1CCCC1 | n1nn[nH]n1 | 124.107 | 25.842 | -1.01822 | 6 | 0 |
126,225 | 3.02028 | 1.22056 | 0.93015 | 2.1031 | 71.97 | -0.2252 | 0.0052 | 0.2304 | 1,255.8196 | 0.135672 | -455.144404 | -455.135097 | -455.134153 | -455.179378 | 33.15 | CCC1=C(N)C(O)=NO1 | CCc1onc(O)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 128.131 | 31.9582 | 0.5248 | 4 | 2 |
29,390 | 5.94948 | 0.9208 | 0.80131 | 1.0181 | 68.31 | -0.2101 | 0.0126 | 0.2227 | 1,311.4848 | 0.102342 | -432.922957 | -432.914946 | -432.914002 | -432.956809 | 29.022 | OC1=CNC(CC#N)=N1 | N#CCc1nc(O)c[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 123.115 | 29.5695 | 0.18138 | 3 | 2 |
78,164 | 2.28187 | 1.75621 | 1.37301 | 5.0949 | 71.28 | -0.2636 | 0.0169 | 0.2805 | 1,019.8248 | 0.147976 | -439.111131 | -439.102934 | -439.10199 | -439.143695 | 31.077 | CC1C2C(C)OC(=O)N12 | CC1OC(=O)N2C(C)C12 | false | CC1CC(C)C2C(C)C12 | O=C1OCC2CN12 | 127.143 | 31.032 | 0.5978 | 2 | 0 |
50,602 | 2.27063 | 1.45876 | 0.99336 | 2.1529 | 84.11 | -0.23 | -0.0347 | 0.1953 | 1,192.266 | 0.134715 | -384.686042 | -384.677379 | -384.676435 | -384.720086 | 31.72 | O=CC1CCC=C1C#C | C#CC1=CCCC1C=O | false | CCC1CCCC1CC | C1=CCCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
63,060 | 3.14982 | 1.66652 | 1.41078 | 1.5138 | 81.43 | -0.2356 | 0.0875 | 0.3231 | 1,012.4095 | 0.183405 | -387.053824 | -387.046138 | -387.045194 | -387.085302 | 31.936 | CC1(C)C2OC3CC2C13 | CC1(C)C2OC3CC2C31 | false | CC1(C)C2CC3CC2C31 | C1C2OC3CC2C13 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
44,531 | 4.68452 | 1.15361 | 0.9706 | 4.3177 | 79.57 | -0.2259 | -0.0515 | 0.1744 | 1,159.4668 | 0.114775 | -416.804417 | -416.796958 | -416.796014 | -416.836256 | 28.827 | O=C1N[C-]2C3[NH2+]C3C2=C1 | O=c1cc2[c-]([nH]1)C1[NH2+]C21 | false | CC1CC2C(C1)C1CC21 | O=c1cc2[c-]([nH]1)C1[NH2+]C21 | 122.127 | 30.0631 | -1.2334 | 1 | 2 |
83,914 | 2.58753 | 1.51551 | 1.25153 | 1.8819 | 75.14 | -0.2366 | 0.0257 | 0.2623 | 1,054.5387 | 0.135394 | -421.771623 | -421.763543 | -421.762599 | -421.804001 | 31.573 | OC1C2CCOC12C#C | C#CC12OCCC1C2O | false | CCC12CCCC1C2C | C1CC2CC2O1 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
39,075 | 2.49629 | 2.2581 | 1.63862 | 2.1792 | 68.75 | -0.2423 | -0.0058 | 0.2365 | 854.448 | 0.127249 | -437.894764 | -437.888292 | -437.887348 | -437.925445 | 26.074 | C1N=COC2OC1C=C2 | C1=CC2OC=NCC1O2 | false | C1CCC2CCC(C1)C2 | C1=CC2OC=NCC1O2 | 125.127 | 32.245 | 0.326 | 3 | 0 |
22,656 | 4.90052 | 0.87907 | 0.79375 | 1.9704 | 72.97 | -0.232 | -0.0338 | 0.1981 | 1,386.7586 | 0.135528 | -455.109436 | -455.100739 | -455.099795 | -455.143532 | 31.547 | ON=C1CNC(C1)C=O | O=CC1CC(=NO)CN1 | false | CCC1CCC(CC)C1 | N=C1CCNC1 | 128.131 | 31.6932 | -0.6226 | 4 | 2 |
16,061 | 2.97166 | 1.70676 | 1.37174 | 1.2875 | 74.94 | -0.2417 | 0.0727 | 0.3144 | 1,000.777 | 0.177165 | -348.972621 | -348.964192 | -348.963248 | -349.005288 | 31.936 | CC1C2CCC12CO | CC1C2CCC12CO | true | CCC12CCC1C2C | C1CC2CC12 | 112.172 | 31.4068 | 1.0248 | 1 | 1 |
25,132 | 3.71475 | 1.20588 | 0.91036 | 3.0965 | 85.48 | -0.2175 | -0.0676 | 0.1499 | 1,192.2889 | 0.101194 | -399.549529 | -399.542002 | -399.541058 | -399.581615 | 28.838 | N=C1OC=CC(=C1)C#C | C#Cc1ccoc(=N)c1 | false | CCC1CCCC(C)C1 | N=c1cccco1 | 119.123 | 32.4977 | 0.74037 | 2 | 1 |
25,073 | 3.422 | 1.70814 | 1.27731 | 3.7125 | 73.06 | -0.1945 | 0.0109 | 0.2054 | 950.4458 | 0.114433 | -416.755807 | -416.749233 | -416.748289 | -416.786747 | 26.448 | N=C1OC=C2C3CC3N12 | N=c1occ2n1C1CC21 | false | CC1CCC2C3CC3C12 | N=c1occ2n1C1CC21 | 122.127 | 28.9477 | 0.60257 | 3 | 1 |
92,557 | 2.47765 | 1.8412 | 1.75962 | 0.2788 | 76.89 | -0.2279 | 0.0883 | 0.3162 | 934.8967 | 0.173918 | -403.131327 | -403.12405 | -403.123106 | -403.162935 | 29.462 | CC1CC2OCC3C2N13 | CC1CC2OCC3C2N13 | true | CC1CC2CCC3C1C23 | C1CN2C3COC1C32 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
65,907 | 3.36416 | 1.20958 | 1.02757 | 4.4974 | 67.02 | -0.2546 | -0.0953 | 0.1593 | 1,136.6876 | 0.111315 | -453.924424 | -453.915649 | -453.914704 | -453.959099 | 31.126 | OC1(CNC1)C(=O)C#N | N#CC(=O)C1(O)CNC1 | false | CCC(C)C1(C)CCC1 | C1CNC1 | 126.115 | 28.4395 | -1.58662 | 4 | 2 |
20,414 | 4.93919 | 2.16681 | 1.53596 | 5.1746 | 55.49 | -0.2636 | -0.0422 | 0.2214 | 746.8897 | 0.085735 | -414.606324 | -414.600522 | -414.599577 | -414.63704 | 21.211 | C1CC2=NON=C2O1 | C1Cc2nonc2O1 | false | C1CC2CCCC2C1 | C1Cc2nonc2O1 | 112.088 | 23.497 | 0.0045 | 4 | 0 |
50,417 | 2.22529 | 1.8124 | 1.1651 | 2.5497 | 67.61 | -0.2564 | -0.0366 | 0.2198 | 1,018.2522 | 0.099464 | -436.656281 | -436.648206 | -436.647262 | -436.689935 | 28.721 | O=CC1OC=NC1C#C | C#CC1N=COC1C=O | false | CCC1CCCC1CC | C1=NCCO1 | 123.111 | 32.05 | -0.3858 | 3 | 0 |
23,694 | 3.89155 | 1.96171 | 1.30425 | 1.6329 | 60.66 | -0.2273 | -0.0386 | 0.1888 | 833.6358 | 0.08609 | -418.850888 | -418.844832 | -418.843888 | -418.881167 | 23.127 | FC1=NC=CC(=N)N1 | N=c1ccnc(F)[nH]1 | false | CC1CCCC(C)C1 | N=c1ccnc[nH]1 | 113.095 | 24.4004 | 0.02827 | 2 | 2 |
65,050 | 2.33418 | 1.53954 | 1.20741 | 4.8162 | 75.88 | -0.2625 | 0.02 | 0.2826 | 1,091.8968 | 0.147927 | -398.089999 | -398.081243 | -398.080299 | -398.123405 | 32.907 | CC1(CN1)C1(CN1)C#N | CC1(C2(C#N)CN2)CN1 | false | CCC1(C2(C)CC2)CC1 | C1NC1C1CN1 | 123.159 | 32.7544 | -0.78612 | 3 | 2 |
57,344 | 1.78636 | 1.54854 | 1.03851 | 3.9239 | 78.15 | -0.2449 | -0.0251 | 0.2199 | 1,226.827 | 0.153592 | -423.001826 | -422.991078 | -422.990134 | -423.037406 | 39.029 | CC(C)(O)C(C=O)C#C | C#CC(C=O)C(C)(C)O | false | CCC(CC)C(C)(C)C | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
72,132 | 2.17018 | 1.97502 | 1.75737 | 0.9617 | 74.31 | -0.2296 | 0.0689 | 0.2986 | 930.6498 | 0.159425 | -422.986115 | -422.978419 | -422.977475 | -423.017604 | 31.436 | CC12CC3OC1CC23O | CC12CC3OC1CC32O | false | CC12CC3CC1CC32C | C1C2OC3CC2C13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
46,236 | 2.75414 | 1.38751 | 1.10485 | 4.6305 | 68.73 | -0.2713 | -0.0546 | 0.2166 | 1,078.8968 | 0.099396 | -436.672576 | -436.664637 | -436.663693 | -436.70558 | 28.692 | O=C1COC11CC1C#N | N#CC1CC12OCC2=O | false | CCC1CC12CCC2C | O=C1COC12CC2 | 123.111 | 27.41 | -0.13202 | 3 | 0 |
115,360 | 2.88336 | 1.08784 | 1.00132 | 1.7987 | 80.92 | -0.2459 | 0.0086 | 0.2545 | 1,309.0228 | 0.182913 | -424.229757 | -424.22063 | -424.219686 | -424.263714 | 34.678 | CC1OCC(CO)C=C1 | CC1C=CC(CO)CO1 | false | CCC1CCC(C)CC1 | C1=CCOCC1 | 128.171 | 35.1298 | 0.5698 | 2 | 1 |
80,715 | 2.50014 | 1.99473 | 1.58115 | 1.4512 | 64.23 | -0.2362 | -0.0376 | 0.1986 | 871.6333 | 0.113551 | -457.76206 | -457.755154 | -457.75421 | -457.793255 | 27.287 | OC1C2OC(C=C2)C1=O | O=C1C2C=CC(O2)C1O | false | CC1C2CCC(C2)C1C | O=C1CC2C=CC1O2 | 126.111 | 28.8148 | -0.7464 | 3 | 1 |
25,817 | 4.12204 | 1.13492 | 0.8916 | 3.9805 | 73.44 | -0.2118 | -0.0206 | 0.1912 | 1,227.0958 | 0.114857 | -450.172052 | -450.163882 | -450.162937 | -450.205183 | 30.802 | NC(=N)C1=CN=C(N)O1 | N=C(N)c1cnc(N)o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 126.119 | 31.9315 | -0.45913 | 4 | 3 |
128,114 | 2.41075 | 1.31353 | 0.90362 | 4.5725 | 74.05 | -0.2143 | -0.0143 | 0.2 | 1,284.3351 | 0.135602 | -451.294253 | -451.284706 | -451.283762 | -451.329744 | 33.199 | CNC1=C(CN)N=NO1 | CNc1onnc1CN | false | CCC1CCCC1CC | c1conn1 | 128.135 | 31.7361 | -0.43 | 5 | 2 |
72,311 | 2.30906 | 1.93178 | 1.5574 | 4.7091 | 73.24 | -0.2056 | -0.0513 | 0.1543 | 940.6946 | 0.133909 | -417.860931 | -417.852717 | -417.851773 | -417.892995 | 31.981 | CC12CN=C3OC1C23N | CC12CN=C3OC1C32N | false | CC12CCC3CC1C32C | C1N=C2OC3C1C23 | 124.143 | 32.2004 | -0.4853 | 3 | 1 |
75,922 | 2.74319 | 1.56351 | 1.12263 | 2.2257 | 67.89 | -0.2468 | 0.0031 | 0.2498 | 1,065.7365 | 0.13807 | -455.150636 | -455.142594 | -455.14165 | -455.183327 | 30.361 | NC1C(=O)OCC11CN1 | NC1C(=O)OCC12CN2 | false | CC1CCC2(CC2)C1C | O=C1CC2(CN2)CO1 | 128.131 | 29.6681 | -1.7875 | 4 | 2 |
52,055 | 2.93044 | 0.88949 | 0.73822 | 4.642 | 70.72 | -0.2634 | -0.0345 | 0.2289 | 1,476.5776 | 0.121501 | -437.878673 | -437.869414 | -437.86847 | -437.914344 | 31.714 | O=CCCC1(CO1)C#N | N#CC1(CCC=O)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 125.127 | 29.594 | 0.25808 | 3 | 0 |
48,500 | 4.0328 | 1.49567 | 1.38029 | 2.8823 | 74.02 | -0.236 | -0.0241 | 0.2119 | 939.971 | 0.125171 | -400.661855 | -400.655269 | -400.654325 | -400.692943 | 26.076 | O=CC12C3C1N1CC2C31 | O=CC12C3CN4C3C1C42 | false | CCC12C3CC4C3C1C42 | C1C2C3C4C2N1C34 | 121.139 | 29.759 | -0.5023 | 2 | 0 |
108,976 | 5.11046 | 1.08906 | 1.01247 | 1.104 | 77.27 | -0.2158 | -0.0046 | 0.2111 | 1,194.8396 | 0.148992 | -401.856705 | -401.849367 | -401.848423 | -401.888632 | 29.1 | OCC1=CC2C3CN2C13 | OCC1=CC2C3CN2C13 | true | CCC1CC2C3CC2C13 | C1=CC2C3CN2C13 | 123.155 | 32.9408 | -0.3987 | 2 | 1 |
100,802 | 3.88563 | 0.72752 | 0.70197 | 0.8584 | 81.05 | -0.2555 | 0.0489 | 0.3044 | 1,666.613 | 0.178474 | -424.185049 | -424.173746 | -424.172802 | -424.221749 | 40.425 | CC(CO)C(O)CC#C | C#CCC(O)C(C)CO | false | CCCC(C)C(C)CC | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
34,772 | 2.18137 | 1.92764 | 1.26809 | 3.1912 | 74.77 | -0.2569 | -0.0006 | 0.2563 | 990.7023 | 0.112192 | -379.591779 | -379.583893 | -379.582949 | -379.62421 | 29.667 | C#CC1CC2C(C#N)N12 | C#CC1CC2C(C#N)N12 | true | CCC1CC2C(CC)C12 | C1CN2CC12 | 118.139 | 32.266 | -0.03172 | 2 | 0 |
104,116 | 2.43013 | 1.28789 | 1.1274 | 4.2896 | 78.28 | -0.2602 | 0.0183 | 0.2785 | 1,223.1537 | 0.181946 | -424.294927 | -424.285623 | -424.284679 | -424.328921 | 35.17 | CCC1(C)CCC(=O)O1 | CCC1(C)CCC(=O)O1 | true | CCC1(C)CCC(C)C1 | O=C1CCCO1 | 128.171 | 34.022 | 1.4921 | 2 | 0 |
18,175 | 4.85604 | 1.73935 | 1.39248 | 1.7264 | 70.79 | -0.245 | -0.0387 | 0.2062 | 864.4572 | 0.10799 | -341.529792 | -341.523196 | -341.522252 | -341.560415 | 25.338 | C#CC1=NCC2CN12 | C#CC1=NCC2CN12 | true | CCC1CCC2CC12 | C1=NCC2CN12 | 106.128 | 31.629 | -0.2841 | 2 | 0 |
114,214 | 2.72525 | 1.15486 | 0.98281 | 1.6203 | 78.8 | -0.2447 | 0.0592 | 0.3038 | 1,288.0855 | 0.181599 | -424.189752 | -424.180254 | -424.17931 | -424.224078 | 35.954 | OCC1CC2(CC2)C1O | OCC1CC2(CC2)C1O | true | CCC1CC2(CC2)C1C | C1CC2(C1)CC2 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
72,920 | 2.44685 | 1.92172 | 1.49995 | 0.1024 | 87.92 | -0.2658 | 0.0904 | 0.3562 | 1,016.3194 | 0.209087 | -351.138397 | -351.131006 | -351.130061 | -351.169475 | 32.045 | CC12CCC1C1CC2C1 | CC12CCC1C1CC2C1 | true | CC12CCC1C1CC2C1 | C1C2CC1C1CCC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
123,355 | 6.8657 | 0.76086 | 0.72395 | 4.1307 | 77.08 | -0.2601 | -0.0059 | 0.2543 | 1,508.7341 | 0.124635 | -396.893537 | -396.885174 | -396.884229 | -396.928281 | 29.771 | C#CCCN1C=CN=N1 | C#CCCn1ccnn1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 121.143 | 33.472 | 0.3014 | 3 | 0 |
41,257 | 3.36076 | 1.85399 | 1.4724 | 1.9 | 78.05 | -0.2367 | 0.073 | 0.3096 | 923.7625 | 0.162003 | -385.816842 | -385.810466 | -385.809522 | -385.847169 | 27.264 | C1C2CC34COC3C1C24 | C1C2CC34COC3C1C24 | true | C1C2CC34CCC3C1C24 | C1C2CC34COC3C1C24 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
115,449 | 3.12564 | 0.9535 | 0.94948 | 3.1906 | 78.89 | -0.2382 | -0.0225 | 0.2156 | 1,389.4701 | 0.181747 | -424.244357 | -424.234856 | -424.233912 | -424.279717 | 34.092 | CCC1COC(C1)C=O | CCC1COC(C=O)C1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
93,284 | 2.23323 | 1.8135 | 1.12476 | 3.7135 | 79.31 | -0.2378 | 0.0333 | 0.2711 | 1,117.889 | 0.172684 | -403.193292 | -403.184827 | -403.183883 | -403.226173 | 32.904 | CC1CNC(=O)C11CC1 | CC1CNC(=O)C12CC2 | false | CC1CCC(C)C12CC2 | O=C1NCCC12CC2 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
13,447 | 3.62289 | 1.5043 | 1.38659 | 3.4742 | 54.52 | -0.2602 | -0.0006 | 0.2596 | 910.2988 | 0.105336 | -456.796506 | -456.788721 | -456.787777 | -456.828865 | 28.034 | OC1C(O)C1OC=O | O=COC1C(O)C1O | false | CCCC1C(C)C1C | C1CC1 | 118.088 | 22.9506 | -1.7366 | 4 | 2 |
101,935 | 2.14569 | 1.32273 | 0.89044 | 4.2831 | 71.88 | -0.2389 | 0.0305 | 0.2694 | 1,302.8582 | 0.159273 | -456.341191 | -456.331522 | -456.330577 | -456.376469 | 35.237 | NC(=O)C(CO)C1CN1 | NC(=O)C(CO)C1CN1 | true | CCC(C(C)C)C1CC1 | C1CN1 | 130.147 | 31.5609 | -1.948 | 3 | 3 |
77,039 | 3.16635 | 0.91204 | 0.80497 | 2.4506 | 76.73 | -0.2472 | -0.0265 | 0.2207 | 1,417.1545 | 0.132863 | -421.777074 | -421.767575 | -421.766631 | -421.812056 | 34.299 | OC1C(CC#C)C1C=O | C#CCC1C(O)C1C=O | false | CCCC1C(C)C1CC | C1CC1 | 124.139 | 32.5008 | -0.1845 | 2 | 1 |
111,840 | 2.58988 | 1.5097 | 1.35641 | 2.9323 | 71.42 | -0.2414 | 0.0116 | 0.253 | 1,025.6206 | 0.150088 | -439.071 | -439.063101 | -439.062156 | -439.103824 | 29.854 | OCC1C2COC=NC12 | OCC1C2COC=NC12 | true | CCC1C2CCCCC12 | C1=NC2CC2CO1 | 127.143 | 32.2978 | -0.3482 | 3 | 1 |
9,698 | 3.52319 | 1.79095 | 1.64575 | 3.1646 | 61.72 | -0.2757 | -0.0046 | 0.2711 | 827.3367 | 0.107563 | -378.748395 | -378.741126 | -378.740182 | -378.780173 | 26.228 | CC1(CN=CO1)C#N | CC1(C#N)CN=CO1 | false | CCC1(C)CCCC1 | C1=NCCO1 | 110.116 | 28.462 | 0.32718 | 3 | 0 |
71,247 | 2.22658 | 2.09726 | 1.68592 | 2.1292 | 74.6 | -0.2359 | 0.0709 | 0.3068 | 924.8713 | 0.159415 | -422.991401 | -422.983821 | -422.982877 | -423.022716 | 31.373 | CC12CC3C(CC13O)O2 | CC12CC3C(CC31O)O2 | false | CC12CC3CC1(C)C3C2 | C1C2OC3CC2C13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
53,811 | 3.40718 | 1.05311 | 0.89295 | 1.7602 | 78.58 | -0.2459 | -0.0506 | 0.1953 | 1,340.5167 | 0.159681 | -419.225299 | -419.216107 | -419.215163 | -419.260204 | 33.861 | NC(=N)C(=O)C1CCC1 | N=C(N)C(=O)C1CCC1 | false | CC(C)C(C)C1CCC1 | C1CCC1 | 126.159 | 34.2621 | 0.29157 | 2 | 2 |
90,765 | 3.17581 | 1.30927 | 1.13612 | 1.3966 | 84.51 | -0.2372 | 0.0771 | 0.3144 | 1,203.9721 | 0.206952 | -388.297267 | -388.288431 | -388.287487 | -388.330555 | 34.453 | CC1CC2C1OCC2C | CC1COC2C(C)CC12 | false | CC1CC2C(C)CCC12 | C1CC2CCC2O1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
50,463 | 4.41267 | 1.04552 | 0.87239 | 0.9607 | 67.43 | -0.2683 | -0.0476 | 0.2207 | 1,253.6686 | 0.123751 | -475.02712 | -475.018857 | -475.017912 | -475.060853 | 29.517 | N=C1COC(CO1)C=O | N=C1COC(C=O)CO1 | false | CCC1CCC(C)CC1 | N=C1COCCO1 | 129.115 | 29.4827 | -0.42203 | 4 | 1 |
24,987 | 4.86287 | 1.21669 | 0.98617 | 2.0243 | 68.09 | -0.1942 | 0.0398 | 0.234 | 1,116.2267 | 0.115284 | -453.986237 | -453.978759 | -453.977815 | -454.01849 | 27.589 | O=C1NC2=C(COC2)N1 | O=c1[nH]c2c([nH]1)COC2 | false | CC1CC2CCCC2C1 | O=c1[nH]c2c([nH]1)COC2 | 126.115 | 29.9064 | -0.2668 | 2 | 2 |
99,857 | 1.81394 | 1.44328 | 1.2034 | 1.256 | 72.97 | -0.2481 | 0.0266 | 0.2747 | 1,177.0964 | 0.155277 | -460.118963 | -460.108436 | -460.107492 | -460.153875 | 39.327 | CC(O)C(O)(CO)C#C | C#CC(O)(CO)C(C)O | false | CCC(C)(CC)C(C)C | 130.143 | 32.5494 | -1.2762 | 3 | 3 | |
38,747 | 2.54633 | 2.3526 | 1.87357 | 0.7397 | 70.04 | -0.2398 | -0.0065 | 0.2333 | 816.5822 | 0.139901 | -421.819789 | -421.813935 | -421.812991 | -421.849643 | 25.324 | C1C2OC3C=CC1OC23 | C1=CC2OC3CC1OC23 | false | C1CC2CC3CC1CC23 | C1=CC2OC3CC1OC23 | 124.139 | 31.079 | 0.4811 | 2 | 0 |
67,513 | 2.49062 | 1.51067 | 1.13897 | 2.5751 | 70.73 | -0.2351 | -0.0379 | 0.1972 | 1,070.6098 | 0.122436 | -437.781406 | -437.773485 | -437.77254 | -437.814122 | 30.22 | OC12C(C=O)C1N1CC21 | O=CC1C2N3CC3C12O | false | CCC1C2C3CC3C12C | C1C2C1N1CC21 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
129,254 | 3.36052 | 1.80963 | 1.18504 | 4.5309 | 71.17 | -0.2586 | -0.0222 | 0.2364 | 955.2363 | 0.104767 | -432.896034 | -432.889654 | -432.88871 | -432.926943 | 24.581 | N=C1OCC2=CC=NN12 | N=C1OCc2ccnn21 | false | CC1CCC2CCCC12 | N=C1OCc2ccnn21 | 123.115 | 30.1407 | 0.19617 | 4 | 1 |
58,819 | 2.9183 | 1.27622 | 1.23806 | 1.4617 | 84.86 | -0.2159 | 0.0737 | 0.2896 | 1,178.3606 | 0.193404 | -367.132708 | -367.123803 | -367.122859 | -367.166053 | 35.167 | CC(C)C12CN1C1CC21 | CC(C)C12CN1C1CC12 | false | CC(C)C12CC1C1CC12 | C1C2C1N1CC21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
56,284 | 6.71029 | 0.48214 | 0.45609 | 2.3872 | 86.21 | -0.245 | -0.0108 | 0.2342 | 2,341.5797 | 0.178264 | -387.088141 | -387.076942 | -387.075998 | -387.12676 | 38.614 | CC(=O)CCCCC#C | C#CCCCCC(C)=O | false | CCCCCCC(C)C | 124.183 | 37.982 | 1.769 | 1 | 0 | |
19,053 | 3.69079 | 2.24875 | 2.05126 | 0.6507 | 66.28 | -0.23 | 0.0816 | 0.3116 | 750.6129 | 0.144058 | -363.813537 | -363.807192 | -363.806248 | -363.843677 | 25.58 | CC1OC2CN3C2C13 | CC1OC2CN3C1C23 | false | CC1CC2CC3C1C23 | C1OC2CN3C1C23 | 111.144 | 28.617 | -0.1599 | 2 | 0 |
125,391 | 3.31459 | 1.66941 | 1.11793 | 3.063 | 70.13 | -0.2321 | -0.028 | 0.204 | 1,011.8262 | 0.10262 | -436.678887 | -436.672063 | -436.671119 | -436.710218 | 25.89 | CC1=COC2=C1ON=C2 | Cc1coc2cnoc12 | false | CC1CCC2CCCC12 | c1cc2oncc2o1 | 123.111 | 31.012 | 1.72922 | 3 | 0 |
22,156 | 4.37372 | 0.56236 | 0.54404 | 1.2608 | 81.18 | -0.2482 | 0.0063 | 0.2545 | 2,017.1036 | 0.144035 | -439.011348 | -439.000451 | -438.999507 | -439.049768 | 37.051 | CC(CC#CCO)=NO | CC(CC#CCO)=NO | true | CCCCCC(C)CC | 127.143 | 34.3743 | 0.2223 | 3 | 2 | |
113,987 | 3.96518 | 0.62449 | 0.57321 | 0.9169 | 85.89 | -0.2561 | 0.057 | 0.3131 | 1,927.2145 | 0.180254 | -387.036382 | -387.025947 | -387.025003 | -387.07283 | 37.625 | OCC1CC1CCC#C | C#CCCC1CC1CO | false | CCCCC1CC1CC | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
42,243 | 3.7932 | 1.03691 | 0.82285 | 2.7129 | 66.59 | -0.2884 | -0.0729 | 0.2154 | 1,262.3136 | 0.087686 | -452.769383 | -452.761028 | -452.760084 | -452.804369 | 28.397 | O=C(C#N)N1CC(=O)C1 | N#CC(=O)N1CC(=O)C1 | false | CCC(C)C1CC(C)C1 | O=C1CNC1 | 124.099 | 27.2 | -1.07872 | 3 | 0 |
46,201 | 3.28691 | 1.57626 | 1.21184 | 2.1893 | 64.84 | -0.2546 | -0.0096 | 0.2451 | 980.7002 | 0.112886 | -457.706576 | -457.699693 | -457.698749 | -457.738079 | 26.392 | O=C1OCC11C2CC1O2 | O=C1OCC12C1CC2O1 | false | CC1CCC12C1CC2C1 | O=C1OCC12C1CC2O1 | 126.111 | 26.67 | -0.2993 | 3 | 0 |
36,624 | 4.01394 | 1.05459 | 0.93396 | 2.5964 | 68.72 | -0.2477 | 0.0021 | 0.2497 | 1,222.4629 | 0.123073 | -437.824917 | -437.816685 | -437.815741 | -437.85894 | 29.826 | N#CCOC12CC1OC2 | N#CCOC12COC1C2 | false | CCCCC12CCC1C2 | C1OC2CC12 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
90,567 | 2.73674 | 1.35905 | 1.13039 | 3.5325 | 76.77 | -0.205 | 0.0247 | 0.2297 | 1,138.5155 | 0.159218 | -419.174085 | -419.165208 | -419.164264 | -419.209072 | 32.385 | CN1CC2C(NC=O)C12 | CN1CC2C(NC=O)C21 | false | CCCC1C2CC(C)C12 | C1NC2CC12 | 126.159 | 32.8957 | -0.9552 | 2 | 1 |
99,797 | 2.37982 | 0.96243 | 0.84715 | 4.704 | 85.18 | -0.2602 | 0.0105 | 0.2707 | 1,502.6464 | 0.156487 | -382.051901 | -382.0408 | -382.039856 | -382.089239 | 38.456 | CCC(N)(C#N)C#CC | CC#CC(N)(C#N)CC | false | CCCC(C)(CC)CC | 122.171 | 36.2724 | 0.64078 | 2 | 1 | |
102,470 | 2.54758 | 1.01615 | 0.89719 | 1.6745 | 79.24 | -0.2144 | 0.0152 | 0.2295 | 1,458.0052 | 0.191987 | -441.509439 | -441.49821 | -441.497266 | -441.546532 | 38.863 | CCC(NC)C(=O)OC | CCC(NC)C(=O)OC | true | CCC(C)C(CC)CC | 131.175 | 35.1547 | 0.1574 | 3 | 1 | |
23,081 | 3.15319 | 1.20207 | 1.08265 | 0.9163 | 81.29 | -0.2387 | 0.0123 | 0.2509 | 1,195.9015 | 0.172284 | -403.116107 | -403.107945 | -403.107 | -403.149519 | 31.854 | ON=C1CC2CCC2C1 | ON=C1CC2CCC2C1 | true | CCC1CC2CCC2C1 | N=C1CC2CCC2C1 | 125.171 | 34.6695 | 1.6366 | 2 | 1 |
126,357 | 5.59559 | 0.90659 | 0.82893 | 1.8871 | 76.72 | -0.2673 | -0.0437 | 0.2235 | 1,374.4839 | 0.111646 | -416.785464 | -416.777036 | -416.776092 | -416.819632 | 30.037 | CCC1=NC(=NO1)C#C | C#Cc1noc(CC)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 122.127 | 31.611 | 0.6133 | 3 | 0 |
19,736 | 3.86739 | 2.42881 | 2.20706 | 1.5499 | 69.82 | -0.2319 | 0.0922 | 0.3241 | 721.925 | 0.158033 | -347.79769 | -347.792124 | -347.79118 | -347.826963 | 24.072 | C1C2OC3CCC2C13 | C1CC2C3CC2C1O3 | false | C1CC2C3CC1C2C3 | C1CC2C3CC2C1O3 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
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