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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
130,474 | 4.23623 | 1.64931 | 1.18712 | 3.5566 | 68.36 | -0.2519 | -0.0945 | 0.1573 | 915.2286 | 0.080567 | -431.644971 | -431.639235 | -431.638291 | -431.675128 | 22.355 | O1C=C2C=NN=CC2=N1 | c1nncc2nocc12 | false | C1CCC2CCCC2C1 | c1nncc2nocc12 | 121.099 | 29.599 | 0.6178 | 4 | 0 |
105,048 | 2.68685 | 1.26329 | 1.15495 | 2.6759 | 70.39 | -0.2603 | 0.0736 | 0.334 | 1,161.2671 | 0.156819 | -460.116353 | -460.107058 | -460.106114 | -460.150503 | 34.592 | CC1(CO1)C1(CO)CO1 | CC1(C2(CO)CO2)CO1 | false | CCC1(C2(C)CC2)CC1 | C1OC1C1CO1 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
106,405 | 2.45086 | 1.30768 | 1.22269 | 1.2259 | 86.05 | -0.2513 | 0.0751 | 0.3263 | 1,216.1349 | 0.204714 | -388.25048 | -388.240913 | -388.239969 | -388.28435 | 37.437 | CCC12CC(C1)C2(C)O | CCC12CC(C1)C2(C)O | true | CCC12CC(C1)C2(C)C | C1C2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
122,459 | 3.54006 | 0.69029 | 0.61205 | 0.8663 | 90.45 | -0.2281 | 0.0351 | 0.2631 | 1,884.5613 | 0.191978 | -367.153096 | -367.142703 | -367.141759 | -367.18926 | 37.847 | CCCCN1CC1C#C | C#CC1CN1CCCC | false | CCCCC1CC1CC | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
74,797 | 2.67989 | 1.71166 | 1.51035 | 2.2133 | 75.03 | -0.2454 | 0.0088 | 0.2542 | 981.5352 | 0.161532 | -423.037577 | -423.03017 | -423.029226 | -423.069103 | 29.75 | CC1=CC2CCOC1O2 | CC1=CC2CCOC1O2 | true | CC1CC2CCCC1C2 | C1=CC2OCCC1O2 | 126.155 | 32.987 | 1.0779 | 2 | 0 |
3,740 | 7.3369 | 2.04513 | 1.61925 | 2.5426 | 60.89 | -0.1914 | 0.0299 | 0.2212 | 747.7096 | 0.115351 | -320.769272 | -320.762279 | -320.761335 | -320.800604 | 24.701 | CN1C=C(N)C=N1 | Cn1cc(N)cn1 | false | CC1CCC(C)C1 | c1cn[nH]c1 | 97.121 | 27.6204 | 0.0023 | 3 | 1 |
58,782 | 2.50775 | 1.25054 | 1.19525 | 1.6842 | 79.29 | -0.2397 | 0.0757 | 0.3154 | 1,198.8985 | 0.180678 | -424.1951 | -424.185438 | -424.184494 | -424.229229 | 36.881 | CC(O)C12CC1(O)CC2 | CC(O)C12CCC1(O)C2 | false | CC(C)C12CCC1(C)C2 | C1CC2CC12 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
89,099 | 5.20453 | 0.56109 | 0.53543 | 4.7386 | 80.66 | -0.2641 | 0.0396 | 0.3038 | 2,005.3345 | 0.170008 | -403.149057 | -403.139157 | -403.138213 | -403.185097 | 35.445 | OC1CC1CCCC#N | N#CCCCC1CC1O | false | CCCCCC1CC1C | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
2,944 | 5.77565 | 1.68025 | 1.3991 | 1.7513 | 67 | -0.2377 | 0.0819 | 0.3196 | 911.0666 | 0.172656 | -310.930659 | -310.922937 | -310.921993 | -310.963411 | 27.53 | CCC1CCOC1 | CCC1CCOC1 | true | CCC1CCCC1 | C1CCOC1 | 100.161 | 29.217 | 1.4329 | 1 | 0 |
95,612 | 2.22285 | 1.68373 | 1.03938 | 3.5616 | 69.15 | -0.2477 | -0.0795 | 0.1682 | 1,120.9648 | 0.135811 | -459.003369 | -458.995135 | -458.994191 | -459.036415 | 30.944 | OC1CCCC(=O)C1=O | O=C1CCCC(O)C1=O | false | CC1CCCC(C)C1C | O=C1CCCCC1=O | 128.127 | 29.8718 | -0.3306 | 3 | 1 |
15,086 | 2.86618 | 1.53809 | 1.12871 | 2.4223 | 74.73 | -0.2374 | 0.0777 | 0.3151 | 1,135.5927 | 0.187775 | -366.226973 | -366.217443 | -366.216499 | -366.261553 | 33.939 | CCC(OC)C1CN1 | CCC(OC)C1CN1 | true | CCC(CC)C1CC1 | C1CN1 | 115.176 | 32.8787 | 0.3832 | 2 | 1 |
9,566 | 4.50726 | 1.32104 | 1.23044 | 4.4409 | 70.25 | -0.2667 | -0.0072 | 0.2596 | 987.1647 | 0.10553 | -341.538147 | -341.530024 | -341.52908 | -341.57047 | 29.489 | CC1(NC1C#N)C#C | C#CC1(C)NC1C#N | false | CCC1CC1(C)CC | C1CN1 | 106.128 | 29.7747 | -0.12632 | 2 | 1 |
107,494 | 2.20016 | 1.69812 | 1.24115 | 1.3505 | 75.32 | -0.2305 | 0.0637 | 0.2942 | 1,079.3725 | 0.157831 | -422.955239 | -422.94665 | -422.945706 | -422.988318 | 33.052 | OCC12CC1OC21CC1 | OCC12CC1OC21CC1 | true | CCC12CC1CC21CC1 | C1C2OC3(CC3)C12 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
54,692 | 3.34658 | 1.14845 | 0.88687 | 16.7971 | 77.95 | -0.1596 | -0.0305 | 0.129 | 1,272.0164 | 0.15039 | -439.055918 | -439.047747 | -439.046802 | -439.089393 | 30.52 | [O-]C(=O)C1=CC[NH2+]CC1 | O=C([O-])C1=CC[NH2+]CC1 | false | CC(C)C1CCCCC1 | C1=CC[NH2+]CC1 | 127.143 | 29.3664 | -2.3702 | 2 | 1 |
91,476 | 2.58635 | 1.62786 | 1.22844 | 1.8369 | 81.88 | -0.2497 | 0.051 | 0.3007 | 1,063.1138 | 0.159711 | -385.846356 | -385.83824 | -385.837295 | -385.878547 | 32.696 | OC1CC2CC1(C2)C#C | C#CC12CC(CC1O)C2 | false | CCC12CC(CC1C)C2 | C1CC2CC1C2 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
6,457 | 4.67071 | 1.26821 | 1.18582 | 0.9996 | 61.82 | -0.2636 | -0.0394 | 0.2242 | 1,017.2265 | 0.128533 | -420.871345 | -420.863367 | -420.862423 | -420.903637 | 29.979 | OC1CC(O)(C1)C=O | O=CC1(O)CC(O)C1 | false | CCC1(C)CC(C)C1 | C1CCC1 | 116.116 | 26.2546 | -0.9289 | 3 | 2 |
85,958 | 2.91161 | 1.1804 | 1.07043 | 2.6994 | 75.23 | -0.2303 | 0.0347 | 0.265 | 1,234.8346 | 0.169229 | -440.3219 | -440.312084 | -440.31114 | -440.356774 | 36.441 | CC1CC(C)(O1)C(N)=O | CC1CC(C)(C(N)=O)O1 | false | CC1CC(C)(C(C)C)C1 | C1COC1 | 129.159 | 32.7634 | 0.0392 | 2 | 1 |
22,771 | 1.9076 | 1.60495 | 1.08247 | 2.9397 | 69.77 | -0.2477 | -0.0389 | 0.2088 | 1,144.5099 | 0.120777 | -474.961619 | -474.952417 | -474.951472 | -474.996231 | 32.333 | CC1OC(C=O)C1=NO | CC1OC(C=O)C1=NO | true | CCC1CC(C)C1CC | N=C1COC1 | 129.115 | 29.6205 | -0.1972 | 4 | 1 |
65,392 | 2.0971 | 1.54653 | 1.09284 | 3.848 | 80.55 | -0.2477 | 0.0094 | 0.2571 | 1,184.3316 | 0.169596 | -403.131442 | -403.12222 | -403.121276 | -403.165441 | 34.378 | CC1(CN1C=O)C1CC1 | CC1(C2CC2)CN1C=O | false | CCC1CC1(C)C1CC1 | C1CC1C1CN1 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
91,185 | 2.05139 | 1.77426 | 1.60282 | 0.9283 | 75.19 | -0.2375 | 0.0159 | 0.2534 | 987.9774 | 0.159571 | -423.020458 | -423.012312 | -423.011368 | -423.053025 | 32.492 | OC1CC2C=CCC12O | OC1CC2C=CCC12O | true | CC1CC2CCCC12C | C1=CC2CCC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
48,010 | 4.79458 | 0.7461 | 0.72962 | 4.5411 | 77.59 | -0.2535 | -0.0669 | 0.1866 | 1,534.7739 | 0.110787 | -420.547296 | -420.539014 | -420.53807 | -420.581779 | 29.111 | O=CC#CC1OC2CC12 | O=CC#CC1OC2CC12 | true | CCCCC1CC2CC12 | C1OC2CC12 | 122.123 | 30.608 | -0.024 | 2 | 0 |
100,751 | 2.88249 | 0.88911 | 0.80375 | 1.54 | 78.17 | -0.2603 | 0.0595 | 0.3197 | 1,549.1342 | 0.202631 | -462.558836 | -462.54736 | -462.546416 | -462.595524 | 41.795 | CC(C)C(O)C(O)CO | CC(C)C(O)C(O)CO | true | CCC(C)C(C)C(C)C | 134.175 | 33.9374 | -0.6435 | 3 | 3 | |
45,071 | 2.54516 | 1.68852 | 1.15255 | 6.8126 | 69.25 | -0.2655 | -0.0387 | 0.2267 | 1,026.0453 | 0.113715 | -416.820717 | -416.813266 | -416.812322 | -416.853129 | 27.991 | O=C1CC2NC2C1C#N | N#CC1C(=O)CC2NC21 | false | CCC1C(C)CC2CC21 | O=C1CC2NC2C1 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
56,533 | 2.37803 | 1.3011 | 1.11123 | 1.7505 | 72.17 | -0.2725 | -0.0473 | 0.2251 | 1,164.7066 | 0.143524 | -439.113435 | -439.103089 | -439.102145 | -439.148621 | 36.847 | CC(C#N)C(C)(O)C=O | CC(C#N)C(C)(O)C=O | true | CCC(C)C(C)(C)CC | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
65,036 | 2.4907 | 1.40441 | 1.24534 | 3.0903 | 77.11 | -0.2429 | 0.0673 | 0.3102 | 1,135.379 | 0.180618 | -424.187289 | -424.177918 | -424.176974 | -424.22133 | 35.201 | CC1(CO1)C1(C)COC1 | CC1(C2(C)CO2)COC1 | false | CC1(C2(C)CC2)CCC1 | C1OCC1C1CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
80,507 | 2.29985 | 1.46724 | 1.23769 | 4.5244 | 74.21 | -0.2518 | 0.0106 | 0.2624 | 1,083.1597 | 0.136401 | -417.974281 | -417.965973 | -417.965029 | -418.006947 | 31.76 | CC1NC2C(O)C12C#N | CC1NC2C(O)C12C#N | true | CCC12C(C)CC1C2C | C1NC2CC12 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
10,699 | 2.48165 | 1.93747 | 1.54461 | 3.1497 | 68.66 | -0.2561 | -0.0291 | 0.227 | 929.3235 | 0.1521 | -384.944222 | -384.935707 | -384.934763 | -384.976802 | 31.878 | CC(O)C1(CC1)C=O | CC(O)C1(C=O)CC1 | false | CCC1(C(C)C)CC1 | C1CC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
54,587 | 2.58971 | 1.47685 | 1.26587 | 2.4922 | 78.23 | -0.2188 | -0.0153 | 0.2035 | 1,101.1194 | 0.170332 | -403.124146 | -403.115287 | -403.114343 | -403.158527 | 32.841 | CC(=O)C12CCN1CC2 | CC(=O)C12CCN1CC2 | true | CC(C)C12CCC1CC2 | C1CN2CCC12 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
41,114 | 3.52893 | 1.98193 | 1.59822 | 2.0692 | 74.54 | -0.238 | -0.0099 | 0.2281 | 854.1347 | 0.138794 | -380.804225 | -380.798144 | -380.7972 | -380.834231 | 26 | C1CC23N=CN4C(C24)C13 | C1=NC23CCC2C2C3N12 | false | C1CC23CCC2C2C1C23 | C1=NC23CCC2C2C3N12 | 120.155 | 33.362 | 0.2435 | 2 | 0 |
35,859 | 2.11761 | 1.76006 | 1.16955 | 1.5866 | 80.25 | -0.255 | 0.0359 | 0.2909 | 1,107.7771 | 0.159052 | -385.841685 | -385.833234 | -385.83229 | -385.875736 | 32.535 | C#CC1OCCC11CC1 | C#CC1OCCC12CC2 | false | CCC1CCCC12CC2 | C1CC2(CC2)CO1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
79,459 | 2.42363 | 1.8317 | 1.45013 | 1.4569 | 81.17 | -0.2495 | 0.0706 | 0.3201 | 1,009.9605 | 0.184315 | -387.064863 | -387.057108 | -387.056164 | -387.096466 | 32.117 | CC12CC3CC1C3C2O | CC12CC3CC1C3C2O | true | CC1C2C3CC2C1(C)C3 | C1C2CC3C1CC23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
55,804 | 4.19729 | 1.0088 | 0.93634 | 4.2643 | 76.88 | -0.2342 | 0.0409 | 0.2751 | 1,281.9061 | 0.161391 | -419.160963 | -419.152974 | -419.15203 | -419.194194 | 31.059 | NC(=O)CC1C2CN1C2 | NC(=O)CC1C2CN1C2 | true | CC(C)CC1C2CC1C2 | C1C2CN1C2 | 126.159 | 32.6624 | -0.8242 | 2 | 1 |
7,610 | 3.33884 | 1.59404 | 1.30998 | 3.5765 | 69.11 | -0.2438 | 0.0224 | 0.2662 | 998.7414 | 0.152895 | -381.144744 | -381.135549 | -381.134605 | -381.178273 | 33.336 | CC1NC1(C)C(N)=O | CC1NC1(C)C(N)=O | true | CC(C)C1(C)CC1C | C1CN1 | 114.148 | 30.1971 | -0.7779 | 2 | 2 |
48,532 | 2.78271 | 1.50216 | 1.26122 | 3.7597 | 68.17 | -0.2404 | -0.052 | 0.1883 | 992.7177 | 0.100916 | -436.63716 | -436.63006 | -436.629116 | -436.669229 | 26.477 | O=CC12C3NC1C(=O)C23 | O=CC12C3NC1C2C3=O | false | CCC12C3CC1C2C3C | O=C1C2NC3C1C23 | 123.111 | 27.7057 | -1.2754 | 3 | 1 |
117,041 | 4.49979 | 0.73034 | 0.63823 | 2.7486 | 78.38 | -0.2485 | -0.0526 | 0.1959 | 1,790.4878 | 0.168052 | -440.307555 | -440.296933 | -440.295989 | -440.344557 | 36.694 | CCCC(=O)C(=N)OC | CCCC(=O)C(=N)OC | true | CCCC(C)C(C)CC | 129.159 | 34.6507 | 0.97927 | 3 | 1 | |
3,518 | 7.09898 | 1.61414 | 1.42137 | 1.7979 | 64.6 | -0.2603 | 0.0882 | 0.3485 | 872.723 | 0.149025 | -309.683546 | -309.676732 | -309.675788 | -309.71472 | 25.143 | C1OC1C1CCC1 | C1CC(C2CO2)C1 | false | C1CC(C2CC2)C1 | C1CC(C2CO2)C1 | 98.145 | 27.081 | 1.1853 | 1 | 0 |
58,499 | 2.39373 | 1.1412 | 0.97422 | 4.2247 | 80.44 | -0.2459 | -0.0204 | 0.2255 | 1,324.9108 | 0.178833 | -424.228712 | -424.218324 | -424.21738 | -424.263861 | 38.267 | CC(C)C1(O)CC1C=O | CC(C)C1(O)CC1C=O | true | CCC1CC1(C)C(C)C | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
43,067 | 2.80283 | 2.09678 | 1.63152 | 3.7107 | 72.56 | -0.228 | -0.0113 | 0.2168 | 850.8034 | 0.127397 | -400.742312 | -400.73612 | -400.735176 | -400.77273 | 25.366 | O=C1C2C=CC3CN1C23 | O=C1C2C=CC3CN1C32 | false | CC1C2CCC3CC1C32 | O=C1C2C=CC3CN1C32 | 121.139 | 31.621 | 0.013 | 1 | 0 |
90,117 | 2.92259 | 1.68295 | 1.49059 | 1.4658 | 83.17 | -0.2193 | 0.0745 | 0.2937 | 999.7416 | 0.184145 | -387.001757 | -386.994373 | -386.993429 | -387.032939 | 31.201 | CC1CC23CC(CO2)C13 | CC1CC23CC(CO2)C13 | true | CC1CC23CCC(C2)C13 | C1OC23CCC2C1C3 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
19,310 | 4.6304 | 1.28055 | 1.08327 | 1.3784 | 68.4 | -0.2382 | 0.0882 | 0.3264 | 1,107.8647 | 0.152444 | -384.883332 | -384.875161 | -384.874217 | -384.917038 | 29.512 | C(OC1CC1)C1CO1 | C1CC1OCC1CO1 | false | C1CC1CCC1CC1 | C1CC1OCC1CO1 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
128,065 | 4.63452 | 1.13235 | 0.91535 | 3.6686 | 66.26 | -0.2606 | -0.0772 | 0.1834 | 1,197.1819 | 0.101013 | -462.314196 | -462.305773 | -462.304828 | -462.3485 | 28.398 | CNC(=N)N1N=NN=N1 | CNC(=N)n1nnnn1 | false | CCC(C)C1CCCC1 | n1nn[nH]n1 | 127.111 | 27.7964 | -1.92963 | 6 | 2 |
111,892 | 2.70044 | 1.20194 | 0.92832 | 0.2694 | 92.22 | -0.2165 | 0.0282 | 0.2447 | 1,378.0763 | 0.206142 | -351.166893 | -351.157659 | -351.156715 | -351.200704 | 35.797 | CCC1C=C(C)C2CC12 | CCC1C=C(C)C2CC12 | true | CCC1CC(C)C2CC12 | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
124,531 | 3.94574 | 0.97025 | 0.94309 | 2.7784 | 82.25 | -0.2483 | 0.0149 | 0.2632 | 1,381.9351 | 0.171615 | -399.371872 | -399.362379 | -399.361434 | -399.406873 | 33.904 | CC(C)C1=NN(C)C=N1 | CC(C)c1ncn(C)n1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 125.175 | 35.092 | 0.9385 | 3 | 0 |
54,411 | 3.31768 | 1.38512 | 1.19016 | 4.6707 | 70.96 | -0.2594 | 0.0071 | 0.2665 | 1,063.9393 | 0.150762 | -439.103245 | -439.095934 | -439.094989 | -439.135188 | 28.98 | [O-]C(=O)C12CC(CC1)[NH2+]2 | O=C([O-])C12CCC(C1)[NH2+]2 | false | CC(C)C12CCC(C1)C2 | C1CC2CC1[NH2+]2 | 127.143 | 27.3024 | -2.3954 | 2 | 1 |
112,929 | 2.55015 | 1.31508 | 0.91574 | 1.4951 | 81.57 | -0.249 | 0.0162 | 0.2652 | 1,323.4687 | 0.181821 | -424.232662 | -424.223392 | -424.222448 | -424.266736 | 34.602 | COC1OC(C)CC=C1 | COC1C=CCC(C)O1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 128.171 | 35.101 | 1.3239 | 2 | 0 |
99,649 | 2.50549 | 1.18664 | 0.89843 | 3.798 | 77.1 | -0.25 | 0.0245 | 0.2745 | 1,329.927 | 0.158043 | -419.18646 | -419.176631 | -419.175686 | -419.221479 | 35.048 | CNC(C#N)C1OC1C | CNC(C#N)C1OC1C | true | CCC(CC)C1CC1C | C1CO1 | 126.159 | 32.7957 | -0.11472 | 3 | 1 |
85,660 | 2.53104 | 1.22358 | 0.90938 | 0.6283 | 91.76 | -0.2339 | 0.0242 | 0.2582 | 1,356.306 | 0.181125 | -349.947959 | -349.938338 | -349.937394 | -349.982183 | 36.532 | CC1CC(C#C)C(C)=C1 | C#CC1CC(C)C=C1C | false | CCC1CC(C)CC1C | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
73,502 | 2.69648 | 1.73837 | 1.39051 | 1.2296 | 80.08 | -0.2432 | 0.0786 | 0.3218 | 1,014.7861 | 0.18592 | -387.102024 | -387.09463 | -387.093686 | -387.133401 | 31.082 | OC12CCC3CCC1C23 | OC12CCC3CCC1C32 | false | CC12CCC3CCC1C32 | C1CC2C3CCC1C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
102,229 | 1.88114 | 1.31828 | 0.86692 | 4.5139 | 74.36 | -0.2628 | 0.0061 | 0.2689 | 1,362.3437 | 0.146321 | -435.274627 | -435.264462 | -435.263518 | -435.310466 | 35.499 | CC(=N)OC(CN)C#N | CC(=N)OC(C#N)CN | false | CCC(CC)CC(C)C | 127.147 | 32.9411 | -0.14895 | 4 | 2 | |
29,447 | 3.15956 | 1.64821 | 1.09785 | 1.6454 | 76.48 | -0.2064 | -0.0083 | 0.1981 | 1,058.3984 | 0.126043 | -400.786499 | -400.77929 | -400.778346 | -400.818082 | 27.714 | CC1=CCC2=C1N=CO2 | CC1=CCc2ocnc21 | false | CC1CCC2CCCC12 | C1=Cc2ncoc2C1 | 121.139 | 33.858 | 1.634 | 2 | 0 |
68,206 | 3.61675 | 1.21433 | 1.16809 | 2.0162 | 75.27 | -0.246 | -0.0255 | 0.2205 | 1,128.9826 | 0.158796 | -423.023316 | -423.015109 | -423.014165 | -423.056229 | 31.43 | CC12CC(O1)C(C2)C=O | CC12CC(C=O)C(C1)O2 | false | CCC1CC2(C)CC1C2 | C1CC2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
31,814 | 4.57774 | 0.99468 | 0.88526 | 2.0304 | 85.93 | -0.2399 | -0.0329 | 0.207 | 1,383.3165 | 0.160084 | -382.14363 | -382.134561 | -382.133616 | -382.1801 | 32.122 | CCC1=NC=C(C)C=N1 | CCc1ncc(C)cn1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 122.171 | 36.147 | 1.34742 | 2 | 0 |
39,882 | 3.98542 | 1.50282 | 1.39178 | 1.8947 | 74.57 | -0.2374 | 0.075 | 0.3124 | 962.3112 | 0.150375 | -401.868035 | -401.861635 | -401.860691 | -401.898566 | 27.143 | C1NC11C2CC3OC2C13 | C1C2OC3C1C1(CN1)C23 | false | C1C2CC3C1C2C31CC1 | C1C2OC3C1C1(CN1)C23 | 123.155 | 30.9917 | -0.2545 | 2 | 1 |
56,337 | 2.49225 | 0.98643 | 0.81426 | 2.1492 | 70.75 | -0.2492 | 0.0265 | 0.2758 | 1,428.8867 | 0.14731 | -472.437704 | -472.427548 | -472.426603 | -472.474838 | 35.122 | NC(=O)NCCOC=N | N=COCCNC(N)=O | false | CCCCCCC(C)C | 131.135 | 32.3218 | -0.72163 | 3 | 3 | |
55,233 | 3.01931 | 1.33796 | 1.08822 | 1.6113 | 66.65 | -0.2494 | 0.005 | 0.2543 | 1,108.7975 | 0.125877 | -471.220236 | -471.212125 | -471.211181 | -471.253534 | 30.292 | NC(=N)C1OCC(=N)O1 | N=C1COC(C(=N)N)O1 | false | CC1CCC(C(C)C)C1 | N=C1COCO1 | 129.119 | 30.4658 | -0.72746 | 4 | 3 |
116,214 | 2.16184 | 1.57478 | 1.02984 | 2.3113 | 82.09 | -0.2335 | 0.0741 | 0.3076 | 1,236.4274 | 0.195425 | -404.326469 | -404.317348 | -404.316404 | -404.360939 | 34.23 | COC1CCCC11CN1 | COC1CCCC12CN2 | false | CCC1CCCC12CC2 | C1CCC2(C1)CN2 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
22,034 | 2.49994 | 1.56224 | 0.96143 | 4.5644 | 73.57 | -0.1765 | -0.0037 | 0.1728 | 1,114.3912 | 0.10135 | -477.952456 | -477.944717 | -477.943772 | -477.984588 | 29.462 | ON=C1C=CNC=C1F | ON=c1cc[nH]cc1F | false | CCC1CCCCC1C | N=c1cc[nH]cc1 | 128.106 | 28.1002 | 0.4437 | 2 | 2 |
117,141 | 4.10686 | 0.85788 | 0.71923 | 4.1023 | 71.99 | -0.2655 | -0.0136 | 0.2519 | 1,546.3062 | 0.145675 | -476.294779 | -476.284634 | -476.28369 | -476.33123 | 34.334 | CCOC(=O)N(C)C=O | CCOC(=O)N(C)C=O | true | CCCC(C)C(C)CC | 131.131 | 30.849 | 0.2311 | 3 | 0 | |
54,216 | 2.92488 | 1.32351 | 1.19429 | 4.8592 | 71.93 | -0.2484 | 0.0097 | 0.2581 | 1,094.976 | 0.149083 | -439.132217 | -439.12402 | -439.123076 | -439.16516 | 31.632 | [NH3+]C1(CC=CC1)C([O-])=O | [NH3+]C1(C(=O)[O-])CC=CC1 | false | CC(C)C1(C)CCCC1 | C1=CCCC1 | 127.143 | 29.0001 | -1.933 | 2 | 1 |
79,717 | 2.43673 | 1.74594 | 1.41073 | 2.8625 | 78.07 | -0.2263 | -0.0188 | 0.2075 | 1,008.1927 | 0.159249 | -385.854516 | -385.846647 | -385.845703 | -385.886713 | 30.969 | CC1C2C3CC3C2C1=O | CC1C(=O)C2C3CC3C12 | false | CC1C(C)C2C3CC3C12 | O=C1CC2C3CC3C12 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
53,422 | 2.52205 | 1.07046 | 0.90234 | 2.7604 | 84.43 | -0.2277 | -0.0187 | 0.2089 | 1,395.62 | 0.158468 | -385.904581 | -385.895087 | -385.894143 | -385.941392 | 33.539 | CC#CC1CCCC1=O | CC#CC1CCCC1=O | true | CCCC1CCCC1C | O=C1CCCC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
95,138 | 2.23945 | 1.91143 | 1.50053 | 2.0775 | 70.94 | -0.2461 | -0.0219 | 0.2242 | 960.9094 | 0.148982 | -439.07214 | -439.064458 | -439.063513 | -439.104189 | 29.877 | CC1OCC2NC1C2=O | CC1OCC2NC1C2=O | true | CC1CCC2CC1C2C | O=C1C2COCC1N2 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
54,439 | 3.33534 | 1.29286 | 1.05122 | 1.4252 | 66.94 | -0.2683 | -0.0484 | 0.2199 | 1,110.7693 | 0.110342 | -457.781519 | -457.773314 | -457.772369 | -457.814939 | 29.725 | CC(=O)C12CC1C(=O)O2 | CC(=O)C12CC1C(=O)O2 | true | CC1CC2(C(C)C)CC12 | O=C1OC2CC12 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
11,836 | 3.33427 | 1.92005 | 1.55591 | 2.8049 | 64.05 | -0.252 | 0.0701 | 0.3221 | 861.2866 | 0.142738 | -400.954299 | -400.946895 | -400.945951 | -400.985946 | 28.854 | OC1CC2(CN2)C1O | OC1CC2(CN2)C1O | true | CC1CC2(CC2)C1C | C1CC2(C1)CN2 | 115.132 | 27.3643 | -1.5461 | 3 | 3 |
116,576 | 4.53756 | 0.91614 | 0.84875 | 2.5917 | 82.61 | -0.2378 | 0.0268 | 0.2646 | 1,447.1953 | 0.171209 | -403.155095 | -403.146443 | -403.145499 | -403.189418 | 32.467 | CCN=C1CC2CC2O1 | CCN=C1CC2CC2O1 | true | CCCC1CC2CC2C1 | N=C1CC2CC2O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
133,295 | 4.05954 | 1.20099 | 0.93355 | 1.0599 | 63.21 | -0.2749 | -0.1245 | 0.1504 | 1,137.7862 | 0.074591 | -510.028146 | -510.020241 | -510.019297 | -510.062275 | 27.058 | CN=C1ON=NC(F)=N1 | CN=c1nc(F)nno1 | false | CCC1CCCC(C)C1 | N=c1ncnno1 | 130.082 | 23.538 | -0.8658 | 5 | 0 |
108,211 | 2.89638 | 1.45825 | 1.28628 | 2.2179 | 76.39 | -0.2593 | 0.0703 | 0.3296 | 1,081.5121 | 0.18561 | -424.246862 | -424.239007 | -424.238062 | -424.279028 | 31.76 | OCC12CCC(CC1)O2 | OCC12CCC(CC1)O2 | true | CCC12CCC(CC1)C2 | C1CC2CCC1O2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
121,201 | 2.37558 | 1.0172 | 0.77221 | 5.8277 | 76.25 | -0.2509 | 0.0143 | 0.2651 | 1,466.6193 | 0.15952 | -419.185103 | -419.175634 | -419.174689 | -419.220226 | 33.701 | OCCC1CNC1C#N | N#CC1NCC1CCO | false | CCCC1CCC1CC | C1CNC1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
101,498 | 2.71985 | 0.97158 | 0.83773 | 2.1469 | 86.67 | -0.2469 | 0.0304 | 0.2773 | 1,514.4728 | 0.19299 | -404.355685 | -404.345585 | -404.344641 | -404.392104 | 36.359 | CCC(C)N=C1CCO1 | CCC(C)N=C1CCO1 | true | CCC(C)CC1CCC1 | N=C1CCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
16,470 | 3.19169 | 2.81924 | 1.84575 | 2.0371 | 67.42 | -0.228 | 0.0689 | 0.2969 | 749.4163 | 0.144173 | -363.801905 | -363.795616 | -363.794672 | -363.831803 | 26.041 | OC12CCN3C1CC23 | OC12CCN3C1CC32 | false | CC12CCC3C1CC32 | C1CN2C3CC2C13 | 111.144 | 28.4658 | -0.4223 | 2 | 1 |
82,165 | 2.71628 | 1.64139 | 1.27994 | 2.752 | 77.26 | -0.2303 | 0.0682 | 0.2986 | 1,053.2302 | 0.17248 | -403.118629 | -403.110678 | -403.109734 | -403.150526 | 32.518 | CC12NC1C(O)C1CC21 | CC12NC1C(O)C1CC12 | false | CC1C2CC2C2(C)CC12 | C1C2CC2C2NC12 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
87,301 | 2.17482 | 1.32111 | 0.95473 | 4.8518 | 79.87 | -0.2551 | 0.0185 | 0.2736 | 1,259.8886 | 0.133924 | -380.828205 | -380.818679 | -380.817735 | -380.862873 | 34.462 | CC1NC1(CC#N)C#C | C#CC1(CC#N)NC1C | false | CCCC1(CC)CC1C | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
28,890 | 2.38868 | 1.81955 | 1.03954 | 2.4696 | 74.98 | -0.2243 | -0.0019 | 0.2224 | 1,092.8817 | 0.124752 | -437.956982 | -437.948682 | -437.947737 | -437.989602 | 31.3 | CC1=C(O)C(O)=CC=N1 | Cc1nccc(O)c1O | false | CC1CCCC(C)C1C | c1ccncc1 | 125.127 | 32.3036 | 0.80122 | 3 | 2 |
31,490 | 3.20939 | 1.11786 | 0.84369 | 2.3836 | 77.49 | -0.1745 | 0.0376 | 0.2121 | 1,349.9858 | 0.148087 | -435.306124 | -435.296371 | -435.295426 | -435.341048 | 34.67 | CC1=C(N)N=C(CO)N1 | Cc1[nH]c(CO)nc1N | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 127.147 | 33.6599 | -0.20738 | 3 | 3 |
26,998 | 3.29951 | 1.18142 | 0.89066 | 2.4898 | 77.14 | -0.1891 | 0.0351 | 0.2243 | 1,248.6582 | 0.125143 | -396.931893 | -396.923157 | -396.922212 | -396.965953 | 32.095 | NC1=C(CC#C)NC=N1 | C#CCc1[nH]cnc1N | false | CCCC1CCCC1C | c1c[nH]cn1 | 121.143 | 35.5371 | 0.1676 | 2 | 2 |
18,335 | 3.42493 | 2.30478 | 1.58756 | 5.0866 | 60.48 | -0.2318 | 0.0128 | 0.2446 | 791.9777 | 0.12159 | -399.815409 | -399.808906 | -399.807961 | -399.846416 | 24.269 | O=C1NCC2COC12 | O=C1NCC2COC12 | true | CC1CCC2CCC12 | O=C1NCC2COC12 | 113.116 | 26.2397 | -0.8688 | 2 | 1 |
44,694 | 3.16527 | 1.45075 | 1.20687 | 3.8797 | 71.84 | -0.2447 | 0.0181 | 0.2628 | 1,035.1476 | 0.126366 | -434.074933 | -434.067474 | -434.066529 | -434.107417 | 28.448 | N=C1NC2CC(=N)OC12 | N=C1CC2NC(=N)C2O1 | false | CC1CC2CC(C)C2C1 | N=C1CC2NC(=N)C2O1 | 125.131 | 31.8671 | -0.29836 | 3 | 3 |
51,070 | 3.51242 | 1.35522 | 1.20218 | 3.3455 | 76.88 | -0.2404 | 0.0209 | 0.2613 | 1,070.8094 | 0.149156 | -401.92038 | -401.912801 | -401.911857 | -401.953004 | 29.322 | O=CNC12C3CC1CC23 | O=CNC12C3CC1C2C3 | false | CCCC12C3CC1C2C3 | C1C2CC3C1C23 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
82,086 | 2.643 | 1.59228 | 1.18373 | 2.9407 | 63.94 | -0.242 | 0.0289 | 0.2709 | 1,027.6498 | 0.124523 | -475.009112 | -475.001177 | -475.000233 | -475.041902 | 30.347 | NC(=O)C1C2OC2C1O | NC(=O)C1C(O)C2OC21 | false | CC(C)C1C(C)C2CC21 | C1CC2OC12 | 129.115 | 27.3522 | -1.7702 | 3 | 2 |
26,784 | 3.6876 | 1.0869 | 0.84389 | 4.0051 | 80.26 | -0.2076 | -0.0218 | 0.1858 | 1,283.5639 | 0.112877 | -416.866084 | -416.857244 | -416.8563 | -416.899909 | 31.592 | CC1=C(O)C=C(N1)C#N | Cc1[nH]c(C#N)cc1O | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 122.127 | 31.9095 | 0.9004 | 2 | 2 |
65,953 | 2.29174 | 1.53035 | 1.33819 | 2.1699 | 72.78 | -0.2484 | 0.0177 | 0.2661 | 1,046.68 | 0.135244 | -417.971593 | -417.962873 | -417.961929 | -418.005102 | 32.397 | NC1(COC11CC1)C#N | N#CC1(N)COC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(CC2)O1 | 124.143 | 30.4484 | -0.22972 | 3 | 1 |
98,867 | 3.5608 | 1.11496 | 0.92644 | 2.0871 | 70.36 | -0.2406 | 0.0086 | 0.2492 | 1,258.5727 | 0.137369 | -455.191502 | -455.182786 | -455.181842 | -455.226163 | 30.336 | CNC(=O)C1COC=N1 | CNC(=O)C1COC=N1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 128.131 | 32.2987 | -0.8405 | 3 | 1 |
124,185 | 4.45102 | 0.76829 | 0.69905 | 3.247 | 78.14 | -0.2511 | -0.0106 | 0.2405 | 1,596.8353 | 0.12363 | -400.718291 | -400.709402 | -400.708458 | -400.75479 | 30.361 | CC#CCC1=CON=C1 | CC#CCc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 121.139 | 33.657 | 1.2404 | 2 | 0 |
116,169 | 2.8205 | 1.02541 | 0.80121 | 1.1232 | 89.81 | -0.2437 | 0.0831 | 0.3268 | 1,536.2834 | 0.229837 | -389.514143 | -389.504307 | -389.503363 | -389.548733 | 37.584 | COC1CCCC(C)C1 | COC1CCCC(C)C1 | true | CCC1CCCC(C)C1 | C1CCCCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
114,916 | 2.93458 | 1.31817 | 0.95605 | 2.2084 | 71.22 | -0.246 | -0.0654 | 0.1806 | 1,191.5955 | 0.136867 | -455.181226 | -455.17253 | -455.171586 | -455.214772 | 32.32 | NC1=NCC(CO)C1=O | NC1=NCC(CO)C1=O | true | CCC1CCC(C)C1C | O=C1C=NCC1 | 128.131 | 32.0722 | -1.4652 | 4 | 2 |
652 | 7.23422 | 3.33967 | 3.08029 | 1.993 | 53.28 | -0.2338 | 0.0894 | 0.3232 | 501.501 | 0.120022 | -270.359564 | -270.354228 | -270.353283 | -270.387995 | 20.486 | CC1C2CC1O2 | CC1C2CC1O2 | true | CC1C2CC1C2 | C1C2CC1O2 | 84.118 | 22.442 | 0.7936 | 1 | 0 |
109,748 | 1.98135 | 1.44468 | 1.09105 | 6.2773 | 76.24 | -0.2457 | 0.0262 | 0.272 | 1,219.8362 | 0.171064 | -440.306163 | -440.29675 | -440.295806 | -440.340464 | 34.62 | C[NH2+]C1C(C)C1C([O-])=O | C[NH2+]C1C(C)C1C(=O)[O-] | false | CCC1C(C)C1C(C)C | C1CC1 | 129.159 | 29.2984 | -2.436 | 2 | 1 |
10,715 | 2.55029 | 2.15649 | 1.34736 | 4.6717 | 64.62 | -0.2496 | 0.0165 | 0.2661 | 928.167 | 0.141766 | -401.019714 | -401.011076 | -401.010131 | -401.053123 | 31.584 | NC(=O)C1(CO)CC1 | NC(=O)C1(CO)CC1 | true | CCC1(C(C)C)CC1 | C1CC1 | 115.132 | 27.9472 | -0.7558 | 2 | 2 |
19,929 | 3.7825 | 2.29398 | 1.87579 | 1.3654 | 65.9 | -0.2301 | 0.0609 | 0.291 | 757.0972 | 0.145142 | -363.816218 | -363.81009 | -363.809146 | -363.846525 | 24.448 | C1C2C3OCC3CN12 | C1OC2C1CN1CC21 | false | C1CC2C1CC1CC12 | C1OC2C1CN1CC21 | 111.144 | 28.591 | -0.3008 | 2 | 0 |
117,418 | 5.12549 | 0.6528 | 0.61157 | 3.9834 | 71.89 | -0.269 | 0.0066 | 0.2755 | 1,796.8404 | 0.134541 | -455.197805 | -455.187665 | -455.186721 | -455.236245 | 33.759 | CCNC(=O)OCC#N | CCNC(=O)OCC#N | true | CCCCC(C)CCC | 128.131 | 30.6377 | 0.25608 | 3 | 1 | |
13,619 | 3.79985 | 1.18425 | 1.01759 | 2.6228 | 71.41 | -0.2519 | 0.0645 | 0.3164 | 1,204.475 | 0.175981 | -386.122548 | -386.113274 | -386.112329 | -386.156559 | 34.146 | CC1CC1C(O)CO | CC1CC1C(O)CO | true | CCC(C)C1CC1C | C1CC1 | 116.16 | 30.3636 | -0.0044 | 2 | 2 |
113,138 | 2.45983 | 1.18696 | 0.89828 | 3.4559 | 68.62 | -0.291 | -0.0389 | 0.2521 | 1,244.6697 | 0.100343 | -432.844128 | -432.83531 | -432.834365 | -432.878247 | 30.904 | OCC1NC1(C#N)C#N | N#CC1(C#N)NC1CO | false | CCC1CC1(CC)CC | C1CN1 | 123.115 | 27.9665 | -1.26354 | 4 | 2 |
18,069 | 4.26317 | 1.44419 | 1.3153 | 2.9359 | 67.89 | -0.2336 | -0.025 | 0.2087 | 967.3887 | 0.142264 | -363.8172 | -363.809728 | -363.808784 | -363.849871 | 27.39 | O=CCC1C2CCN12 | O=CCC1C2CCN12 | true | CCCC1C2CCC12 | C1CN2CC12 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
67,307 | 3.13336 | 1.42099 | 1.20035 | 0.7386 | 86.34 | -0.2503 | 0.0493 | 0.2996 | 1,096.08 | 0.158312 | -348.65289 | -348.644839 | -348.643895 | -348.685092 | 32.157 | CC12C3CC1C3C2C#C | C#CC1C2C3CC2C13C | false | CCC1C2C3CC2C13C | C1C2C3CC2C13 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
4,793 | 6.88261 | 1.27309 | 1.08902 | 0.7803 | 68.71 | -0.1899 | 0.0422 | 0.2321 | 1,083.7046 | 0.129738 | -383.763415 | -383.755274 | -383.75433 | -383.796641 | 28.849 | COC1=CC(C)=CO1 | COc1cc(C)co1 | false | CCC1CCC(C)C1 | c1ccoc1 | 112.128 | 29.997 | 1.59662 | 2 | 0 |
62,031 | 4.69766 | 0.69601 | 0.62231 | 2.1212 | 67.37 | -0.2497 | -0.0465 | 0.2031 | 1,693.2087 | 0.134335 | -492.326268 | -492.316325 | -492.315381 | -492.363032 | 34.841 | NC(=O)NCC(O)C=O | NC(=O)NCC(O)C=O | true | CCC(C)CCC(C)C | 132.119 | 29.6569 | -1.7855 | 3 | 3 | |
68,527 | 2.96023 | 1.61398 | 1.37101 | 2.2742 | 71.95 | -0.2296 | -0.0226 | 0.207 | 964.7503 | 0.136823 | -421.849689 | -421.842452 | -421.841508 | -421.880951 | 29.645 | OC12CC(C=C1)C(=O)C2 | O=C1CC2(O)C=CC1C2 | false | CC1CC2(C)CCC1C2 | O=C1CC2C=CC1C2 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
71,210 | 2.41649 | 2.07402 | 1.6437 | 2.1842 | 67.64 | -0.2224 | -0.0283 | 0.1941 | 880.9915 | 0.124985 | -437.836825 | -437.829794 | -437.82885 | -437.868084 | 27.749 | CC12NC3C(OC13)C2=O | CC12NC3C(OC31)C2=O | false | CC1C2CC3C2CC13C | O=C1C2NC3C1OC23 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
100,833 | 3.62304 | 0.73126 | 0.64493 | 3.0139 | 83.39 | -0.2479 | -0.0163 | 0.2316 | 1,781.761 | 0.201982 | -425.442574 | -425.431216 | -425.430272 | -425.4798 | 40.333 | CCC(C)C(O)CC=O | CCC(C)C(O)CC=O | true | CCCC(C)C(C)CC | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
43,937 | 3.71877 | 1.56316 | 1.36943 | 4.136 | 64.59 | -0.2605 | -0.0129 | 0.2476 | 922.7636 | 0.113764 | -457.706847 | -457.700607 | -457.699663 | -457.737392 | 25.571 | O=C1OC23CC(C2)OC13 | O=C1OC23CC(C2)OC13 | true | CC1CC23CC(CC12)C3 | O=C1OC23CC(C2)OC13 | 126.111 | 26.718 | -0.1568 | 3 | 0 |
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