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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
132,456 | 3.21993 | 1.43525 | 0.99319 | 4.5884 | 67.77 | -0.2149 | -0.037 | 0.1779 | 1,071.8336 | 0.089679 | -494.06598 | -494.058514 | -494.05757 | -494.097912 | 28.329 | NC1=NC=C(F)C(=N)O1 | N=c1oc(N)ncc1F | false | CC1CCC(C)C(C)C1 | N=c1ccnco1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
126,070 | 3.8375 | 1.05122 | 1.02855 | 2.8742 | 70.58 | -0.2557 | -0.0177 | 0.2379 | 1,200.2045 | 0.124289 | -437.858522 | -437.85072 | -437.849776 | -437.891639 | 28.56 | CC1OC1C1=CON=C1 | CC1OC1c1cnoc1 | false | CC1CC1C1CCCC1 | c1nocc1C1CO1 | 125.127 | 29.791 | 1.1344 | 3 | 0 |
105,188 | 2.04393 | 1.50881 | 1.02222 | 1.587 | 72.73 | -0.2475 | 0.0147 | 0.2622 | 1,212.9898 | 0.159566 | -456.35774 | -456.348179 | -456.347234 | -456.392176 | 35.561 | CC1NC1(CO)C(N)=O | CC1NC1(CO)C(N)=O | true | CCC1(C(C)C)CC1C | C1CN1 | 130.147 | 31.6089 | -1.8055 | 3 | 3 |
118,792 | 4.81983 | 0.7546 | 0.71531 | 3.0977 | 73.83 | -0.2767 | -0.004 | 0.2727 | 1,557.4005 | 0.145068 | -439.073672 | -439.063745 | -439.062801 | -439.109039 | 35.025 | CC1(CCO)OC1C#N | CC1(CCO)OC1C#N | true | CCCC1(C)CC1CC | C1CO1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
115,880 | 2.48579 | 1.43914 | 1.07509 | 2.1876 | 78.55 | -0.2503 | 0.087 | 0.3372 | 1,214.2111 | 0.181492 | -424.225845 | -424.216683 | -424.215739 | -424.259632 | 34.416 | CCC1OCC2OC12C | CCC1OCC2OC12C | true | CCC1CCC2CC12C | C1OCC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
30,699 | 4.16971 | 0.95628 | 0.87968 | 5.7289 | 70.38 | -0.2297 | 0.0162 | 0.2459 | 1,314.4595 | 0.137871 | -455.175452 | -455.167094 | -455.16615 | -455.209262 | 31.101 | OCC(O)C1=CNC=N1 | OCC(O)c1c[nH]cn1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 128.131 | 30.6333 | -0.5646 | 3 | 3 |
101,345 | 3.19591 | 0.79025 | 0.73063 | 1.5863 | 86.96 | -0.2217 | 0.0738 | 0.2954 | 1,690.4197 | 0.215238 | -405.516073 | -405.50503 | -405.504086 | -405.55259 | 39.993 | CCN1CC1C(C)CO | CCN1CC1C(C)CO | true | CCC(C)C1CC1CC | C1CN1 | 129.203 | 37.2848 | 0.3189 | 2 | 1 |
133,375 | 3.30548 | 1.36345 | 0.96565 | 1.7969 | 71.25 | -0.1967 | -0.0157 | 0.181 | 1,102.6728 | 0.102332 | -474.16798 | -474.160316 | -474.159372 | -474.199886 | 29.721 | NC1=NNC(F)=CC1=N | N=c1cc(F)[nH]nc1N | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nc1 | 128.11 | 28.8128 | -0.38953 | 3 | 3 |
107,669 | 3.20252 | 1.25419 | 1.04853 | 2.4071 | 78.16 | -0.2514 | 0.0813 | 0.3327 | 1,228.4822 | 0.183205 | -424.220813 | -424.21217 | -424.211226 | -424.25417 | 33.158 | CCC12COCCC1O2 | CCC12COCCC1O2 | true | CCC12CCCCC1C2 | C1CC2OC2CO1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
69,814 | 3.28729 | 1.63123 | 1.28045 | 3.2768 | 72.8 | -0.2566 | -0.017 | 0.2395 | 996.3222 | 0.135979 | -421.798457 | -421.791126 | -421.790182 | -421.829883 | 29.207 | CC12OC1C1OC1C=C2 | CC12C=CC3OC3C1O2 | false | CC12CCC3CC3C1C2 | C1=CC2OC2C2OC12 | 124.139 | 31.079 | 0.4811 | 2 | 0 |
16,965 | 3.3501 | 2.17637 | 1.99078 | 1.7363 | 65.67 | -0.2456 | 0.0846 | 0.3302 | 788.0332 | 0.156345 | -384.956671 | -384.950051 | -384.949107 | -384.987226 | 26.502 | CC1OC2CCC1O2 | CC1OC2CCC1O2 | true | CC1CC2CCC1C2 | C1CC2OCC1O2 | 114.144 | 28.442 | 0.9102 | 2 | 0 |
9,107 | 7.79501 | 0.96287 | 0.86157 | 4.6334 | 73.34 | -0.2449 | -0.0476 | 0.1974 | 1,280.817 | 0.104809 | -378.70468 | -378.695956 | -378.695011 | -378.738443 | 29.893 | CN=CNC(=O)C#C | C#CC(=O)NC=NC | false | CCCCC(C)CC | 110.116 | 31.3917 | -0.6061 | 2 | 1 | |
57,979 | 3.23328 | 0.90408 | 0.82403 | 1.5751 | 77.87 | -0.2692 | 0.0109 | 0.2801 | 1,479.0995 | 0.155534 | -423.030587 | -423.020038 | -423.019094 | -423.068014 | 36.846 | CC(C)C(=O)OCC#C | C#CCOC(=O)C(C)C | false | CCCCC(C)C(C)C | 126.155 | 34.63 | 0.8188 | 2 | 0 | |
131,599 | 4.66683 | 1.04198 | 0.85637 | 5.0886 | 64.11 | -0.2731 | -0.0619 | 0.2111 | 1,240.6858 | 0.100954 | -470.020423 | -470.01236 | -470.011416 | -470.053874 | 28.08 | OCC(=O)N1C=NN=C1 | O=C(CO)n1cnnc1 | false | CCC(C)C1CCCC1 | c1nnc[nH]1 | 127.103 | 27.7343 | -1.0894 | 5 | 1 |
38,526 | 3.23879 | 1.55365 | 1.24902 | 0.2942 | 87.53 | -0.2267 | 0.027 | 0.2537 | 1,070.8887 | 0.186389 | -349.970826 | -349.963742 | -349.962797 | -350.00203 | 29.873 | C1C2CC3=CCCC3C12 | C1=C2CC3CC3C2CC1 | false | C1CC2CC3CC3C2C1 | C1=C2CC3CC3C2CC1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
82,600 | 3.66236 | 1.37998 | 1.29911 | 2.3174 | 77.81 | -0.2332 | 0.084 | 0.3172 | 1,057.384 | 0.173325 | -403.093978 | -403.08661 | -403.085666 | -403.125368 | 30.529 | CC1C2CC3C(O)C2N13 | CC1C2CC3C(O)C2N13 | true | CC1C2CC3C(C)C2C13 | C1C2CN3C1CC23 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
83,854 | 2.13187 | 1.74408 | 1.30127 | 2.4763 | 75.33 | -0.2312 | -0.0087 | 0.2225 | 1,052.3889 | 0.161023 | -423.045144 | -423.037178 | -423.036234 | -423.077566 | 31.373 | OC1C2CCCC(=O)C12 | O=C1CCCC2C(O)C12 | false | CC1CCCC2C(C)C12 | O=C1CCCC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
99,727 | 1.75471 | 1.64093 | 0.98204 | 1.723 | 69.75 | -0.2329 | 0.0116 | 0.2445 | 1,229.9155 | 0.147989 | -472.471036 | -472.461348 | -472.460404 | -472.50602 | 35.384 | CNC(C(N)=O)C(N)=O | CNC(C(N)=O)C(N)=O | true | CCC(C(C)C)C(C)C | 131.135 | 31.2365 | -2.455 | 3 | 3 | |
40,686 | 3.72821 | 0.99134 | 0.90912 | 0.4175 | 76.77 | -0.262 | 0.0604 | 0.3225 | 1,344.8337 | 0.1583 | -422.969984 | -422.961594 | -422.96065 | -423.003803 | 31.379 | C1OC1C1OC11CCC1 | C1CC2(C1)OC2C1CO1 | false | C1CC2(C1)CC2C1CC1 | C1CC2(C1)OC2C1CO1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
24,600 | 4.9866 | 1.02295 | 0.9688 | 0.6745 | 70.78 | -0.2435 | -0.0066 | 0.2369 | 1,207.6071 | 0.126413 | -437.889368 | -437.882026 | -437.881082 | -437.922347 | 26.502 | C1OCC1C1=CN=CO1 | c1ncc(C2COC2)o1 | false | C1CCC(C2CCC2)C1 | c1ncc(C2COC2)o1 | 125.127 | 30.063 | 0.7884 | 3 | 0 |
91,667 | 2.56991 | 1.73865 | 1.37865 | 2.1139 | 71.36 | -0.245 | 0.0652 | 0.3102 | 987.254 | 0.148644 | -439.017007 | -439.009448 | -439.008504 | -439.048759 | 30.134 | OC1CC2OC1C21CN1 | OC1CC2OC1C21CN1 | true | CC1CC2CC1C21CC1 | C1CC2OC1C21CN1 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
92,584 | 2.9535 | 1.56772 | 1.26373 | 3.1444 | 72.17 | -0.2382 | 0.0267 | 0.265 | 1,020.5074 | 0.149711 | -439.07717 | -439.069517 | -439.068573 | -439.109405 | 29.577 | OC1CC2COC=NC12 | OC1CC2COC=NC12 | true | CC1CC2CCCCC12 | C1=NC2CCC2CO1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
132,531 | 3.13942 | 1.37787 | 0.96903 | 1.6864 | 74.93 | -0.2575 | -0.0333 | 0.2243 | 1,176.6619 | 0.123701 | -442.112859 | -442.104421 | -442.103477 | -442.146779 | 30.054 | CC1=NC=C(C)C(F)=N1 | Cc1ncc(C)c(F)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 126.134 | 31.464 | 1.23254 | 2 | 0 |
108,079 | 2.55483 | 1.4806 | 1.25398 | 2.5889 | 78.85 | -0.2376 | 0.0869 | 0.3245 | 1,107.1123 | 0.171316 | -403.086304 | -403.077831 | -403.076887 | -403.119362 | 32.734 | CC12C3CN1C2(CO)C3 | CC12C3CN1C2(CO)C3 | true | CCC12CC3CC1C32C | C1C2CN3C1C23 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
119,901 | 2.57049 | 0.85946 | 0.79118 | 1.713 | 82.72 | -0.2397 | 0.0755 | 0.3152 | 1,586.1711 | 0.202626 | -425.409258 | -425.398036 | -425.397092 | -425.44565 | 40.847 | CC1C(CCO)C1(C)O | CC1C(CCO)C1(C)O | true | CCCC1C(C)C1(C)C | C1CC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
132,786 | 2.4887 | 1.85156 | 1.06211 | 3.1122 | 64.13 | -0.2246 | -0.0107 | 0.2139 | 1,007.778 | 0.090543 | -494.096623 | -494.089206 | -494.088262 | -494.128256 | 28.36 | NC1=C(O)C(F)=NC=N1 | Nc1ncnc(F)c1O | false | CC1CCCC(C)C1C | c1cncnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
133,710 | 2.57798 | 1.28264 | 1.19221 | 2.9265 | 61.67 | -0.2429 | 0.0818 | 0.3247 | 1,109.6755 | 0.130427 | -549.492085 | -549.482823 | -549.481878 | -549.526344 | 33.666 | CN1CC1(C)C(F)(F)F | CN1CC1(C)C(F)(F)F | true | CC1CC1(C)C(C)(C)C | C1CN1 | 139.12 | 27.09 | 1.2528 | 1 | 0 |
85,269 | 2.8881 | 1.33763 | 1.01084 | 2.6436 | 72.94 | -0.2473 | -0.0296 | 0.2177 | 1,167.9567 | 0.148155 | -439.090254 | -439.082015 | -439.081071 | -439.123095 | 31.632 | OC1CC(=O)C2(CN2)C1 | O=C1CC(O)CC12CN2 | false | CC1CC(C)C2(CC2)C1 | O=C1CCCC12CN2 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
49,024 | 3.20477 | 1.54115 | 1.29965 | 1.0009 | 72.53 | -0.2366 | -0.0411 | 0.1954 | 991.0424 | 0.136806 | -417.924163 | -417.916897 | -417.915953 | -417.955776 | 28.615 | O=CC12NCC1N1CC21 | O=CC12NCC1N1CC12 | false | CCC12CCC1C1CC12 | C1NC2C1N1CC21 | 124.143 | 31.0797 | -1.4063 | 3 | 1 |
56,940 | 2.22081 | 1.31862 | 0.96968 | 5.4117 | 70.21 | -0.2808 | 0.0013 | 0.2821 | 1,201.2553 | 0.113147 | -412.968817 | -412.95989 | -412.958946 | -413.00323 | 31.47 | NC(C#N)C1NC1C#N | N#CC(N)C1NC1C#N | false | CCC(C)C1CC1CC | C1CN1 | 122.131 | 29.9131 | -1.29874 | 4 | 2 |
62,914 | 2.91308 | 1.4853 | 1.17002 | 1.7481 | 73.36 | -0.2278 | -0.0079 | 0.2199 | 1,073.9098 | 0.145964 | -439.014584 | -439.006152 | -439.005207 | -439.047375 | 32.448 | CC1(O)C2NC1C2C=O | CC1(O)C2NC1C2C=O | true | CCC1C2CC1C2(C)C | C1C2CC1N2 | 127.143 | 30.8895 | -1.0935 | 3 | 2 |
54,771 | 3.85929 | 1.11274 | 1.004 | 2.3509 | 73.7 | -0.2468 | -0.0296 | 0.2172 | 1,195.6013 | 0.13456 | -421.80704 | -421.798713 | -421.797769 | -421.840758 | 30.577 | CC(=O)C1C2CC1C2=O | CC(=O)C1C2CC1C2=O | true | CC(C)C1C2CC1C2C | O=C1C2CC1C2 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
94,954 | 3.54852 | 1.3705 | 1.17755 | 3.2174 | 72.41 | -0.2597 | 0.0126 | 0.2723 | 1,080.8536 | 0.148966 | -439.090172 | -439.082415 | -439.08147 | -439.122527 | 29.766 | CC1COC2C1OC2=N | CC1COC2C(=N)OC12 | false | CC1CC2C(C)CCC12 | N=C1OC2CCOC12 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
70,901 | 3.23466 | 1.48123 | 1.3949 | 1.6415 | 73.35 | -0.2413 | 0.0708 | 0.3121 | 994.9156 | 0.160804 | -423.030864 | -423.02345 | -423.022506 | -423.061925 | 31.447 | OC12CC3(O)CC1C2C3 | OC12CC3C(C1)C3(O)C2 | false | CC12CC3C(C1)C3(C)C2 | C1C2CC3C1C3C2 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
4,964 | 3.22339 | 2.18358 | 1.323 | 2.757 | 77.28 | -0.2452 | -0.015 | 0.2302 | 923.656 | 0.143862 | -326.800565 | -326.793142 | -326.792198 | -326.831991 | 27.97 | CC1=CC=NC=C1C | Cc1ccncc1C | false | CC1CCCCC1C | c1ccncc1 | 107.156 | 33.711 | 1.69844 | 1 | 0 |
88,861 | 3.46982 | 1.09341 | 0.98401 | 1.1841 | 78.27 | -0.2546 | 0.0872 | 0.3417 | 1,286.9841 | 0.183267 | -424.21154 | -424.202651 | -424.201707 | -424.246043 | 32.869 | CC1CC1C1COCO1 | CC1CC1C1COCO1 | true | CC1CC1C1CCCC1 | C1OCC(C2CC2)O1 | 128.171 | 32.963 | 1.0153 | 2 | 0 |
123,776 | 4.42611 | 1.31715 | 1.11268 | 5.4887 | 76.53 | -0.244 | 0.0095 | 0.2535 | 1,071.3821 | 0.126583 | -396.871076 | -396.864148 | -396.863204 | -396.902602 | 26.709 | C1CC11CN2N=NC=C12 | c1nnn2c1C1(CC1)C2 | false | C1CC2CC3(CC3)C2C1 | c1nnn2c1C1(CC1)C2 | 121.143 | 30.934 | 0.3233 | 3 | 0 |
20,040 | 5.33807 | 1.30736 | 1.16183 | 1.9344 | 75.79 | -0.2188 | 0.0233 | 0.2421 | 1,061.5592 | 0.154746 | -347.792436 | -347.784885 | -347.78394 | -347.825035 | 27.883 | C1CC1C1=CCOC1 | C1=C(C2CC2)COC1 | false | C1CCC(C2CC2)C1 | C1=C(C2CC2)COC1 | 110.156 | 31.626 | 1.353 | 1 | 0 |
111,667 | 2.69956 | 1.23602 | 1.13933 | 2.3748 | 75.36 | -0.2352 | -0.0122 | 0.223 | 1,163.3485 | 0.15989 | -423.037907 | -423.02935 | -423.028406 | -423.07179 | 32.021 | OCC1C2CCC(=O)C12 | O=C1CCC2C(CO)C12 | false | CCC1C2CCC(C)C12 | O=C1CCC2CC12 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
29,247 | 3.2863 | 1.45115 | 1.00818 | 4.2468 | 71.06 | -0.2034 | -0.0434 | 0.1599 | 1,088.2665 | 0.102525 | -470.063311 | -470.055398 | -470.054454 | -470.095893 | 29.615 | NC1=CNC(=N)OC1=O | N=c1[nH]cc(N)c(=O)o1 | false | CC1CCC(C)C(C)C1 | N=c1[nH]ccc(=O)o1 | 127.103 | 29.5958 | -0.97043 | 4 | 3 |
92,652 | 2.66553 | 1.42518 | 1.14335 | 1.5205 | 84.98 | -0.2365 | 0.0823 | 0.3188 | 1,192.3387 | 0.208389 | -388.300946 | -388.292543 | -388.291599 | -388.333956 | 33.356 | CC1OC2CCCCC12 | CC1OC2CCCCC12 | true | CC1CC2CCCCC12 | C1CCC2OCC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
25,985 | 5.12857 | 1.0504 | 0.87239 | 2.8358 | 70.32 | -0.1988 | 0.0217 | 0.2205 | 1,247.6982 | 0.11564 | -450.213177 | -450.205287 | -450.204343 | -450.245897 | 29.71 | NC(=O)NC1=NC=CN1 | NC(=O)Nc1ncc[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 126.119 | 31.7938 | -0.0997 | 2 | 3 |
82,081 | 2.51175 | 1.62824 | 1.18921 | 3.8598 | 75.18 | -0.2077 | 0.0229 | 0.2307 | 1,077.6353 | 0.159078 | -419.186097 | -419.177232 | -419.176288 | -419.219711 | 33.662 | CN1C2CC2C1C(N)=O | CN1C2CC2C1C(N)=O | true | CC(C)C1C(C)C2CC21 | C1NC2CC12 | 126.159 | 32.6404 | -0.8258 | 2 | 1 |
122,773 | 3.49724 | 0.72786 | 0.6304 | 3.6422 | 73.57 | -0.2675 | -0.0521 | 0.2153 | 1,737.9844 | 0.134033 | -455.138575 | -455.128694 | -455.12775 | -455.175052 | 33.286 | COCCOC(=N)C#N | COCCOC(=N)C#N | true | CCCCCC(C)CC | 128.131 | 31.1677 | 0.15025 | 4 | 1 | |
115,448 | 3.91895 | 0.85717 | 0.73203 | 4.4188 | 84.34 | -0.2349 | 0.0306 | 0.2655 | 1,580.5106 | 0.19532 | -404.397074 | -404.387548 | -404.386604 | -404.432277 | 34.61 | CCC1CCN(C1)C=O | CCC1CCN(C=O)C1 | false | CCC1CCC(CC)C1 | C1CCNC1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
102,784 | 1.87585 | 1.27393 | 0.82616 | 0.6168 | 70.09 | -0.2566 | -0.0065 | 0.2501 | 1,381.4215 | 0.145217 | -476.285332 | -476.275102 | -476.274158 | -476.32182 | 35.432 | CCC(OC=O)C(N)=O | CCC(OC=O)C(N)=O | true | CCCC(CC)C(C)C | 131.131 | 30.4224 | -0.5767 | 3 | 1 | |
40,119 | 2.18228 | 2.12986 | 1.27727 | 2.596 | 77.2 | -0.2313 | 0.0137 | 0.245 | 1,006.6404 | 0.148554 | -401.909053 | -401.901514 | -401.900569 | -401.941371 | 29.913 | C1NC11C=CCC11CO1 | C1=CC2(CN2)C2(C1)CO2 | false | C1CC2(CC2)C2(C1)CC2 | C1=CC2(CN2)C2(C1)CO2 | 123.155 | 33.1737 | 0.0573 | 2 | 1 |
121,716 | 6.8083 | 0.55267 | 0.51606 | 6.8118 | 71.8 | -0.2507 | -0.0289 | 0.2219 | 2,029.027 | 0.145172 | -476.265183 | -476.25476 | -476.253816 | -476.302679 | 34.841 | OCCCC(=O)NC=O | O=CNC(=O)CCCO | false | CCCCC(C)CCC | 131.131 | 30.5265 | -0.9685 | 3 | 2 | |
84,683 | 2.16005 | 1.75607 | 1.35212 | 0.1478 | 89.91 | -0.2323 | 0.0257 | 0.2579 | 1,108.0345 | 0.206631 | -351.166874 | -351.158156 | -351.157212 | -351.199548 | 35.061 | CC1C=CC2CCC12C | CC1C=CC2CCC12C | true | CC1CCC2CCC12C | C1=CC2CCC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
121,375 | 3.24967 | 0.92555 | 0.79717 | 2.5662 | 75.32 | -0.241 | 0.0638 | 0.3048 | 1,479.4502 | 0.182024 | -461.35747 | -461.34763 | -461.346686 | -461.392893 | 35.532 | OCCC1OCCC1O | OCCC1OCCC1O | true | CCCC1CCCC1C | C1CCOC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
86,432 | 1.67085 | 1.58158 | 0.86474 | 0.2414 | 96.39 | -0.2257 | 0.0331 | 0.2588 | 1,458.7964 | 0.229115 | -352.396742 | -352.386797 | -352.385853 | -352.430922 | 38.636 | CC1CC(C)C=C(C)C1 | CC1=CC(C)CC(C)C1 | false | CC1CC(C)CC(C)C1 | C1=CCCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
33,524 | 2.26272 | 1.65008 | 1.22569 | 3.1615 | 67.65 | -0.2738 | -0.0342 | 0.2396 | 1,005.0235 | 0.090437 | -411.805038 | -411.797249 | -411.796305 | -411.837718 | 27.923 | N#CC1(CN=CN1)C#N | N#CC1(C#N)CN=CN1 | false | CCC1(CC)CCCC1 | C1=NCCN1 | 120.115 | 30.4517 | -0.59614 | 4 | 1 |
132,992 | 2.4804 | 1.82142 | 1.05712 | 3.3731 | 67.34 | -0.2404 | -0.0462 | 0.1941 | 1,036.3766 | 0.101738 | -478.030373 | -478.022831 | -478.021886 | -478.062667 | 27.531 | CN1C=NC=C(F)C1=O | Cn1cncc(F)c1=O | false | CC1CCCC(C)C1C | O=c1ccnc[nH]1 | 128.106 | 29.436 | -0.0806 | 3 | 0 |
65,023 | 2.03143 | 1.67287 | 1.10399 | 1.9142 | 68.69 | -0.2581 | -0.0515 | 0.2066 | 1,109.3935 | 0.132483 | -458.956071 | -458.946932 | -458.945988 | -458.990618 | 33.023 | OC1(CC1)C(C=O)C=O | O=CC(C=O)C1(O)CC1 | false | CCC(CC)C1(C)CC1 | C1CC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
71,051 | 2.43761 | 2.10507 | 1.3393 | 0.7043 | 83.05 | -0.2083 | -0.0276 | 0.1806 | 984.955 | 0.158166 | -385.78984 | -385.78184 | -385.780896 | -385.82153 | 32.47 | CC12CC3=CCC1(O)C23 | CC12CC3=CCC1(O)C32 | false | CC12CCC3CC1(C)C32 | C1=C2CC3C(C1)C23 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
78,209 | 2.32781 | 1.58033 | 1.43963 | 4.2397 | 76.91 | -0.2401 | 0.0058 | 0.2459 | 1,047.0046 | 0.157592 | -419.166469 | -419.157273 | -419.156329 | -419.19972 | 34.892 | CC1C2N1C(=N)C2(C)O | CC1C2N1C(=N)C2(C)O | true | CC1C2C(C)C(C)(C)C12 | N=C1CC2CN12 | 126.159 | 33.4395 | -0.19903 | 2 | 2 |
72,140 | 2.48874 | 1.9403 | 1.73321 | 1.7585 | 80.21 | -0.232 | 0.0847 | 0.3167 | 940.696 | 0.185879 | -387.106865 | -387.099914 | -387.09897 | -387.137574 | 29.925 | CC12CC3CC1OC2C3 | CC12CC3CC1OC2C3 | true | CC12CC3CC1CC2C3 | C1C2CC3OC1C3C2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
79,668 | 2.69247 | 1.57255 | 1.22891 | 4.206 | 71.24 | -0.2495 | -0.0076 | 0.2419 | 1,010.1215 | 0.112596 | -416.715777 | -416.708263 | -416.707319 | -416.747581 | 29.087 | OC1C2C3CN3C12C#N | N#CC12C(O)C1C1CN12 | false | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 122.127 | 28.3348 | -1.06272 | 3 | 1 |
107,824 | 3.2861 | 1.47327 | 1.2763 | 0.7358 | 77.17 | -0.2303 | 0.0814 | 0.3117 | 1,067.756 | 0.172114 | -403.107464 | -403.099687 | -403.098743 | -403.139564 | 30.964 | CCC12CN3C(CO1)C23 | CCC12CN3C(CO1)C32 | false | CCC12CCC3C(C1)C32 | C1OC2CN3C1C23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
127,057 | 5.64012 | 0.72934 | 0.65375 | 3.9993 | 74.66 | -0.2526 | -0.0067 | 0.2459 | 1,681.8279 | 0.146991 | -439.06958 | -439.060612 | -439.059668 | -439.105081 | 31.135 | CCOCC1=CON=C1 | CCOCc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 127.143 | 31.833 | 1.2111 | 3 | 0 |
92,456 | 2.35676 | 1.81754 | 1.48521 | 1.7011 | 69.2 | -0.25 | 0.0775 | 0.3276 | 978.8378 | 0.161161 | -460.167667 | -460.160089 | -460.159145 | -460.199349 | 30.596 | CC1OC2OCC1C2O | CC1OC2OCC1C2O | true | CC1CC2CCC1C2C | C1OC2CC1CO2 | 130.143 | 29.7838 | -0.2615 | 3 | 1 |
56,819 | 2.36911 | 1.26247 | 0.95298 | 2.8843 | 76.82 | -0.2369 | 0.0076 | 0.2445 | 1,270.3155 | 0.157096 | -419.176529 | -419.166352 | -419.165407 | -419.212079 | 36.135 | CC1C(C(O)C#N)N1C | CC1C(C(O)C#N)N1C | true | CCC(C)C1C(C)C1C | C1CN1 | 126.159 | 32.6328 | -0.42662 | 3 | 1 |
83,042 | 2.40276 | 1.78696 | 1.41454 | 4.9359 | 72.09 | -0.213 | -0.0341 | 0.1789 | 953.4153 | 0.126017 | -437.896687 | -437.889106 | -437.888162 | -437.92854 | 29.566 | OC1C2NC=CC(=O)C12 | O=C1C=CNC2C(O)C12 | false | CC1CCCC2C(C)C12 | O=C1C=CNC2CC12 | 125.127 | 30.5675 | -0.9683 | 3 | 2 |
74,673 | 3.94507 | 1.31362 | 1.26181 | 0.2736 | 87.63 | -0.205 | 0.0254 | 0.2304 | 1,111.8661 | 0.185344 | -349.947366 | -349.940067 | -349.939122 | -349.978662 | 30.451 | CC1=CC2C3CCC2C13 | CC1=CC2C3CCC2C13 | true | CC1CC2C3CCC2C13 | C1=CC2C3CCC2C13 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
73,469 | 2.74071 | 1.8005 | 1.54735 | 1.3387 | 81.04 | -0.2154 | 0.0822 | 0.2976 | 980.8477 | 0.185532 | -387.105168 | -387.097775 | -387.09683 | -387.13654 | 30.62 | CC12OCC3CC1C2C3 | CC12OCC3CC1C2C3 | true | CC12CCC3CC1C2C3 | C1OC2C3CC1CC32 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
66,229 | 4.39652 | 0.70845 | 0.67597 | 5.2335 | 74.04 | -0.2753 | 0.0056 | 0.2809 | 1,657.8453 | 0.144776 | -439.060759 | -439.051012 | -439.050068 | -439.096682 | 33.842 | CC1(COCC#N)CO1 | CC1(COCC#N)CO1 | true | CCCCCC1(C)CC1 | C1CO1 | 127.143 | 30.789 | 0.31548 | 3 | 0 |
6,417 | 4.03347 | 0.89654 | 0.87658 | 1.3154 | 82.13 | -0.2613 | 0.0703 | 0.3316 | 1,498.9312 | 0.220968 | -351.421805 | -351.411033 | -351.410089 | -351.457697 | 39.155 | CCC(O)CC(C)C | CCC(O)CC(C)C | true | CCC(C)CC(C)C | 116.204 | 35.7528 | 1.8034 | 1 | 1 | |
2,305 | 5.69991 | 1.38633 | 1.21105 | 1.2623 | 70.74 | -0.2317 | 0.0455 | 0.2773 | 1,016.8428 | 0.135527 | -288.594527 | -288.586261 | -288.585317 | -288.628359 | 28.373 | CC#CC1NC1C | CC#CC1NC1C | true | CCCC1CC1C | C1CN1 | 95.145 | 29.8357 | 0.37 | 1 | 1 |
97,595 | 4.23524 | 0.58551 | 0.52857 | 1.7622 | 88.4 | -0.2458 | 0.0282 | 0.274 | 2,044.174 | 0.155397 | -385.822117 | -385.811057 | -385.810113 | -385.861045 | 38.226 | CC(CC#C)C#CCO | C#CCC(C)C#CCO | false | CCCCC(C)CCC | 122.167 | 37.4758 | 0.6415 | 1 | 1 | |
68,309 | 3.14354 | 1.27438 | 1.14719 | 2.0465 | 79.55 | -0.2248 | 0.0846 | 0.3094 | 1,154.473 | 0.17141 | -403.059282 | -403.051196 | -403.050251 | -403.092118 | 32.08 | OC12CC(C1)C2N1CC1 | OC12CC(C1)C2N1CC1 | true | CC12CC(C1)C2C1CC1 | C1C2CC1C2N1CC1 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
11,637 | 3.11115 | 1.90387 | 1.4752 | 4.2278 | 73.87 | -0.3029 | 0.0255 | 0.3285 | 902.4121 | 0.143534 | -326.697686 | -326.690505 | -326.689561 | -326.728954 | 27.738 | CC1C2CC1(C2)C#N | CC1C2CC1(C#N)C2 | false | CCC12CC(C1)C2C | C1C2CC1C2 | 107.156 | 29.934 | 1.55608 | 1 | 0 |
101,211 | 3.98724 | 0.84358 | 0.82638 | 4.1197 | 78.95 | -0.2725 | 0.0128 | 0.2853 | 1,498.7641 | 0.181273 | -424.266944 | -424.257221 | -424.256276 | -424.302221 | 35.446 | CCC(C)C1CC(=O)O1 | CCC(C)C1CC(=O)O1 | true | CCC(C)C1CC(C)C1 | O=C1CCO1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
35,987 | 5.6863 | 0.58083 | 0.55098 | 0.8275 | 91.66 | -0.2437 | 0.0383 | 0.282 | 2,011.4046 | 0.157809 | -348.680688 | -348.671063 | -348.670118 | -348.717641 | 34.611 | C#CCC#CC1CCC1 | C#CCC#CC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 118.179 | 38.567 | 1.8132 | 0 | 0 |
47,608 | 2.27461 | 1.92869 | 1.18029 | 4.3834 | 74.44 | -0.2561 | 0.0137 | 0.2699 | 1,058.6611 | 0.161799 | -423.061823 | -423.054283 | -423.053339 | -423.094223 | 29.426 | O=C1OCCC2CCC12 | O=C1OCCC2CCC12 | true | CC1CCCC2CCC12 | O=C1OCCC2CCC12 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
75,593 | 2.40749 | 1.60718 | 1.03272 | 0.7933 | 75.94 | -0.2211 | -0.057 | 0.1642 | 1,143.5576 | 0.149971 | -435.278561 | -435.270162 | -435.269217 | -435.311903 | 32.027 | NC1=NCCNCC1=O | NC1=NCCNCC1=O | true | CC1CCCCCC1C | O=C1C=NCCNC1 | 127.147 | 34.3661 | -1.4841 | 4 | 2 |
91,883 | 2.39727 | 1.71141 | 1.09076 | 2.7975 | 77.68 | -0.2372 | 0.0141 | 0.2513 | 1,126.099 | 0.160513 | -419.196009 | -419.18783 | -419.186886 | -419.229109 | 31.38 | CC1CN2CC2C(=N)O1 | CC1CN2CC2C(=N)O1 | true | CC1CC(C)C2CC2C1 | N=C1OCCN2CC12 | 126.159 | 33.6347 | 0.06657 | 3 | 1 |
111,906 | 3.18558 | 1.13362 | 0.88343 | 3.509 | 82.6 | -0.2101 | 0.0039 | 0.214 | 1,362.1752 | 0.170556 | -403.212917 | -403.203496 | -403.202552 | -403.247111 | 35.014 | CCC1C=C(C)NC1=O | CCC1C=C(C)NC1=O | true | CCC1CC(C)CC1C | O=C1CC=CN1 | 125.171 | 35.6807 | 1.0462 | 1 | 1 |
122,145 | 2.52898 | 0.76984 | 0.67223 | 1.0979 | 87.47 | -0.2425 | 0.0828 | 0.3254 | 1,862.3624 | 0.225378 | -426.611195 | -426.599232 | -426.598288 | -426.64984 | 41.307 | CCOCC(CC)OC | CCOCC(CC)OC | true | CCCCC(CC)CC | 132.203 | 37.581 | 1.4479 | 2 | 0 | |
44,360 | 3.39189 | 1.69811 | 1.42006 | 3.0072 | 72.56 | -0.225 | 0.0247 | 0.2497 | 930.5471 | 0.138905 | -417.966796 | -417.960148 | -417.959203 | -417.997889 | 27.012 | N=C1CN2CC3C(O1)C23 | N=C1CN2CC3C(O1)C32 | false | CC1CC2CC3C(C1)C23 | N=C1CN2CC3C(O1)C32 | 124.143 | 31.4507 | -0.32353 | 3 | 1 |
102,265 | 2.39083 | 1.08438 | 0.92784 | 2.726 | 67.89 | -0.2633 | 0.0257 | 0.289 | 1,306.0854 | 0.121635 | -475.02045 | -475.010531 | -475.009587 | -475.056501 | 35.103 | NC(=O)OC(CO)C#C | C#CC(CO)OC(N)=O | false | CCC(CC)CC(C)C | 129.115 | 30.3752 | -0.9242 | 3 | 2 | |
112,471 | 3.73241 | 1.07347 | 0.86217 | 2.429 | 71.41 | -0.2568 | -0.0303 | 0.2264 | 1,279.1636 | 0.137987 | -455.193823 | -455.18574 | -455.184796 | -455.226828 | 30.362 | OCC1CC(=O)NC=N1 | O=C1CC(CO)N=CN1 | false | CCC1CCCC(C)C1 | O=C1CCN=CN1 | 128.131 | 32.1255 | -1.1045 | 3 | 2 |
1,156 | 3.37268 | 2.28179 | 1.89625 | 2.6809 | 59.91 | -0.2758 | 0.0038 | 0.2797 | 730.7362 | 0.099999 | -303.465315 | -303.457504 | -303.45656 | -303.496644 | 28.245 | CC(N)(C#C)C#N | C#CC(C)(N)C#N | false | CCC(C)(C)CC | 94.117 | 27.0384 | -0.13942 | 2 | 1 | |
61,934 | 4.79699 | 0.6689 | 0.63448 | 2.2134 | 76.46 | -0.2545 | 0.0315 | 0.2859 | 1,728.2594 | 0.15921 | -419.19185 | -419.182313 | -419.181369 | -419.227199 | 34.243 | OC(CCC#N)C1CN1 | N#CCCC(O)C1CN1 | false | CCCCC(C)C1CC1 | C1CN1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
63,384 | 2.97885 | 1.16075 | 0.97773 | 3.5637 | 79.92 | -0.2884 | 0.0166 | 0.3051 | 1,270.3369 | 0.168724 | -403.15999 | -403.150346 | -403.149402 | -403.193882 | 36.783 | CC1(C)CC(O)(C1)C#N | CC1(C)CC(O)(C#N)C1 | false | CCC1(C)CC(C)(C)C1 | C1CCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
95,949 | 2.20655 | 1.61577 | 1.33316 | 1.7531 | 64.03 | -0.2524 | -0.0375 | 0.2149 | 1,019.0553 | 0.13511 | -496.101152 | -496.092731 | -496.091787 | -496.134369 | 31.645 | OC1COCC1(O)C=O | O=CC1(O)COCC1O | false | CCC1(C)CCCC1C | C1CCOC1 | 132.115 | 27.8396 | -1.6925 | 4 | 2 |
48,494 | 2.3613 | 1.50765 | 1.20508 | 2.2885 | 61.89 | -0.2592 | -0.052 | 0.2072 | 1,046.3652 | 0.110202 | -494.900041 | -494.891452 | -494.890508 | -494.934594 | 29.288 | O=CC1(COCO1)C=O | O=CC1(C=O)COCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 130.099 | 26.763 | -0.8727 | 4 | 0 |
79,015 | 3.75777 | 1.76814 | 1.60298 | 0.7661 | 76.67 | -0.2056 | 0.0875 | 0.2931 | 900.1063 | 0.163123 | -382.018595 | -382.012283 | -382.011339 | -382.048848 | 27.09 | CN1C2C3C4C1C2CN34 | CN1C2C3CN4C2C4C31 | false | CC1C2C3CC4C2C4C13 | C1C2C3NC2C2C3N12 | 122.171 | 33.111 | -0.6348 | 2 | 0 |
108,171 | 2.64771 | 1.41687 | 1.22927 | 1.7475 | 79.49 | -0.2258 | 0.0054 | 0.2313 | 1,114.2269 | 0.171064 | -403.121482 | -403.11276 | -403.111816 | -403.154885 | 33.485 | CN1C2C=CCC12CO | CN1C2C=CCC21CO | false | CCC12CCCC1C2C | C1=CC2NC2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
52,179 | 6.43767 | 0.61487 | 0.58509 | 1.8234 | 75.03 | -0.2428 | -0.034 | 0.2087 | 1,802.4903 | 0.144705 | -439.07725 | -439.067976 | -439.067032 | -439.112923 | 32.329 | O=CCCN1CC(=O)C1 | O=CCCN1CC(=O)C1 | true | CCCCC1CC(C)C1 | O=C1CNC1 | 127.143 | 32.128 | -0.5399 | 3 | 0 |
91,769 | 2.3426 | 1.75835 | 1.57023 | 1.9208 | 76.36 | -0.2357 | 0.0677 | 0.3034 | 987.5174 | 0.186404 | -424.24205 | -424.234592 | -424.233648 | -424.273439 | 31.152 | OC1CC2CC1CCO2 | OC1CC2CC1CCO2 | true | CC1CC2CCCC1C2 | C1CC2CCC(C2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
67,921 | 2.02923 | 1.83064 | 1.18215 | 5.6165 | 70.85 | -0.2653 | -0.0205 | 0.2447 | 1,049.2289 | 0.112312 | -416.818011 | -416.809976 | -416.809032 | -416.850628 | 29.909 | CC12NC(=O)C1C2C#N | CC12NC(=O)C1C2C#N | true | CCC1C2C(C)CC12C | O=C1NC2CC12 | 122.127 | 29.1407 | -0.35552 | 2 | 1 |
30,098 | 3.60912 | 1.20025 | 1.15587 | 1.3744 | 79.95 | -0.1937 | 0.0262 | 0.22 | 1,143.752 | 0.148095 | -401.947582 | -401.939487 | -401.938542 | -401.981405 | 30.621 | CC1CN1C1=CC=CO1 | CC1CN1c1ccco1 | false | CC1CC1C1CCCC1 | c1coc(N2CC2)c1 | 123.155 | 35.516 | 1.4881 | 2 | 0 |
86,609 | 3.49869 | 0.96694 | 0.84129 | 1.2452 | 86.03 | -0.25 | 0.073 | 0.323 | 1,450.2505 | 0.205417 | -388.266256 | -388.256611 | -388.255667 | -388.300767 | 36.873 | CC1C(O)CC1C1CC1 | CC1C(O)CC1C1CC1 | true | CC1CC(C2CC2)C1C | C1CC(C2CC2)C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
77,966 | 3.10709 | 1.18894 | 1.00023 | 4.1738 | 82.1 | -0.2335 | 0.0148 | 0.2483 | 1,254.8073 | 0.169994 | -403.093592 | -403.084488 | -403.083543 | -403.127756 | 33.555 | CC1C2C(C)C1N2C=O | CC1C2C(C)C1N2C=O | true | CCC1C2C(C)C1C2C | C1C2CC1N2 | 125.171 | 33.807 | 0.4814 | 1 | 0 |
699 | 8.8663 | 4.23287 | 4.1998 | 1.4437 | 45.55 | -0.2396 | 0.0534 | 0.2929 | 381.938 | 0.085719 | -285.160699 | -285.156611 | -285.155667 | -285.187831 | 16.085 | N1C2C3OC2C13 | N1C2C3OC2C13 | true | C1C2C3CC2C13 | N1C2C3OC2C13 | 83.09 | 19.3727 | -0.8922 | 2 | 1 |
42,960 | 2.66364 | 1.88364 | 1.37054 | 3.0711 | 71.01 | -0.2381 | -0.0338 | 0.2042 | 950.4723 | 0.137544 | -421.818701 | -421.811745 | -421.810801 | -421.850152 | 27.511 | O=C1C2OC2C2CCC12 | O=C1C2CCC2C2OC12 | false | CC1C2CCC2C2CC12 | O=C1C2CCC2C2OC12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
60,521 | 3.27592 | 1.07716 | 0.87124 | 2.7843 | 76.67 | -0.2399 | -0.0728 | 0.1671 | 1,323.7136 | 0.145936 | -439.090378 | -439.080866 | -439.079922 | -439.126333 | 33.363 | CN(C1CC1)C(=O)C=O | CN(C(=O)C=O)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
103,930 | 3.23829 | 1.10579 | 1.03875 | 0.8619 | 82.78 | -0.2218 | 0.07 | 0.2918 | 1,301.6759 | 0.192447 | -404.313838 | -404.304093 | -404.303149 | -404.347766 | 37.611 | CCC1(O)CC2(C)NC12 | CCC1(O)CC2(C)NC12 | true | CCC1(C)CC2(C)CC12 | C1CC2NC12 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
58,201 | 2.72765 | 1.00057 | 0.87933 | 0.2483 | 80.96 | -0.2522 | 0.029 | 0.2812 | 1,424.7522 | 0.178116 | -424.186738 | -424.175447 | -424.174503 | -424.223284 | 40.999 | CC(C)C(O)C(O)C#C | C#CC(O)C(O)C(C)C | false | CCC(C)C(C)C(C)C | 128.171 | 35.6846 | -0.0026 | 2 | 2 | |
60,043 | 2.46832 | 0.97243 | 0.89955 | 1.1115 | 93.26 | -0.218 | 0.0778 | 0.2957 | 1,531.7221 | 0.237957 | -369.596241 | -369.584962 | -369.584018 | -369.63231 | 42.199 | CC(C)CC1(C)CN1C | CC(C)CC1(C)CN1C | true | CC(C)CC1(C)CC1C | C1CN1 | 127.231 | 40.49 | 1.7366 | 1 | 0 |
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