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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
117,043 | 4.49303 | 0.69788 | 0.6131 | 1.3879 | 73.59 | -0.2391 | -0.0817 | 0.1574 | 1,812.3933 | 0.154788 | -460.187356 | -460.17648 | -460.175536 | -460.224915 | 36.852 | CCCC(=O)C(=O)CO | CCCC(=O)C(=O)CO | true | CCCC(C)C(C)CC | 130.143 | 32.0078 | -0.083 | 3 | 1 | |
74,466 | 3.02554 | 1.42313 | 1.04073 | 4.4772 | 73.46 | -0.2199 | -0.0253 | 0.1946 | 1,131.5753 | 0.123635 | -437.912597 | -437.904403 | -437.903459 | -437.945259 | 30.726 | CC1=CC2(CO2)C(=O)N1 | CC1=CC2(CO2)C(=O)N1 | true | CC1CC(C)C2(CC2)C1 | O=C1NC=CC12CO2 | 125.127 | 30.5827 | -0.211 | 2 | 1 |
65,171 | 2.43833 | 1.4003 | 1.19165 | 2.1661 | 81.39 | -0.2394 | 0.0502 | 0.2895 | 1,140.4472 | 0.156741 | -385.826203 | -385.817036 | -385.816092 | -385.859962 | 34.908 | CC1(CO1)C1CC1C#C | C#CC1CC1C1(C)CO1 | false | CCC1CC1C1(C)CC1 | C1CC1C1CO1 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
84,526 | 2.24605 | 1.82308 | 1.48128 | 3.068 | 77.26 | -0.2419 | -0.0112 | 0.2307 | 971.4517 | 0.136915 | -380.862108 | -380.854337 | -380.853393 | -380.894152 | 29.939 | CC1C=CC2C(C#N)N12 | CC1C=CC2C(C#N)N12 | true | CCC1C2CCC(C)C12 | C1=CC2CN2C1 | 120.155 | 33.63 | 0.52108 | 2 | 0 |
105,881 | 2.0206 | 1.40124 | 1.25873 | 1.3578 | 85.77 | -0.2378 | 0.0777 | 0.3155 | 1,218.104 | 0.204873 | -388.267649 | -388.25778 | -388.256836 | -388.301932 | 37.686 | CCC12C(O)C1CC2C | CCC12C(C)CC1C2O | false | CCC12C(C)CC1C2C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
41,597 | 2.96222 | 1.81962 | 1.70949 | 2.0881 | 65.8 | -0.2394 | 0.0549 | 0.2943 | 868.5627 | 0.138378 | -458.9131 | -458.906503 | -458.905559 | -458.944183 | 25.997 | C1OC2C1C1OCOC21 | C1OC2C3COC3C2O1 | false | C1CC2C(C1)C1CCC21 | C1OC2C3COC3C2O1 | 128.127 | 27.843 | -0.2435 | 3 | 0 |
81,033 | 2.33477 | 1.74746 | 1.28326 | 1.2369 | 84.86 | -0.2302 | 0.0835 | 0.3137 | 1,110.9062 | 0.206844 | -388.291519 | -388.282925 | -388.28198 | -388.323815 | 34.966 | CC1C2CC1(C)OCC2 | CC1C2CCOC1(C)C2 | false | CC1C2CCCC1(C)C2 | C1CC2CC(C2)O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
54,217 | 2.11236 | 1.5011 | 1.32178 | 1.9201 | 76.71 | -0.2411 | -0.0433 | 0.1978 | 1,106.8227 | 0.155989 | -423.063603 | -423.053844 | -423.0529 | -423.099005 | 35.096 | CC(=O)C1(C)CCC1=O | CC(=O)C1(C)CCC1=O | true | CC(C)C1(C)CCC1C | O=C1CCC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
6,398 | 4.60171 | 1.02353 | 0.88751 | 6.5322 | 68.37 | -0.2451 | 0.032 | 0.2771 | 1,304.6632 | 0.165579 | -402.245231 | -402.236307 | -402.235363 | -402.278977 | 32.601 | CCC([NH3+])CC([O-])=O | CCC([NH3+])CC(=O)[O-] | false | CCC(C)CC(C)C | 117.148 | 26.5911 | -1.8531 | 2 | 1 | |
50,377 | 2.77969 | 1.5627 | 1.3867 | 2.6393 | 67.16 | -0.2552 | -0.0282 | 0.227 | 979.0699 | 0.136509 | -458.95641 | -458.948825 | -458.947881 | -458.98909 | 28.172 | O=CC1CC2OCOC12 | O=CC1CC2OCOC12 | true | CCC1CC2CCCC12 | C1OC2CCC2O1 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
13,789 | 3.87597 | 1.22583 | 1.11494 | 3.316 | 73.11 | -0.2437 | 0.0293 | 0.273 | 1,152.9753 | 0.165071 | -365.096042 | -365.086954 | -365.08601 | -365.129966 | 33.068 | CCC1CC1C(N)=O | CCC1CC1C(N)=O | true | CCC1CC1C(C)C | C1CC1 | 113.16 | 31.0824 | 0.5178 | 1 | 1 |
100,141 | 3.01361 | 0.80533 | 0.75882 | 1.932 | 88.77 | -0.2487 | 0.0622 | 0.3109 | 1,642.4648 | 0.201205 | -388.256581 | -388.245109 | -388.244165 | -388.29346 | 41.722 | COC(C)(C)CCC#C | C#CCCC(C)(C)OC | false | CCCCC(C)(C)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
42,803 | 3.46901 | 1.27819 | 1.14762 | 2.0013 | 75.12 | -0.2475 | -0.0501 | 0.1974 | 1,050.3304 | 0.08793 | -419.364085 | -419.35689 | -419.355946 | -419.3959 | 27.537 | O=C1C2OC1C(=C2)C#C | C#CC1=CC2OC1C2=O | false | CCC1CC2CC1C2C | O=C1C2C=CC1O2 | 120.107 | 30.584 | -0.1039 | 2 | 0 |
71,764 | 3.06944 | 1.78423 | 1.5581 | 0.049 | 84.04 | -0.2387 | 0.0891 | 0.3277 | 964.4916 | 0.18613 | -349.969155 | -349.962252 | -349.961307 | -349.999822 | 29.823 | CC12CC3C4CC1C2C34 | CC12CC3C4CC1C2C43 | false | CC12CC3C4CC1C2C43 | C1C2C3CC4C1C4C23 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
26,741 | 3.49929 | 1.29219 | 0.94844 | 3.0944 | 66.84 | -0.2172 | -0.0446 | 0.1726 | 1,142.049 | 0.102045 | -470.048927 | -470.040835 | -470.03989 | -470.0816 | 29.435 | NC1=C(O)N(C=O)C=N1 | Nc1ncn(C=O)c1O | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 127.103 | 30.4527 | -0.7908 | 5 | 2 |
17,091 | 4.84529 | 1.65632 | 1.57676 | 5.1338 | 64.54 | -0.2682 | 0.0289 | 0.2971 | 830.909 | 0.121256 | -362.654541 | -362.6483 | -362.647356 | -362.684982 | 24.236 | N#CC1CC2CC1O2 | N#CC1CC2CC1O2 | true | CCC1CC2CC1C2 | C1CC2CC1O2 | 109.128 | 26.998 | 0.68738 | 2 | 0 |
99,941 | 3.49888 | 0.68278 | 0.6572 | 3.992 | 91.52 | -0.2612 | -0.0561 | 0.2052 | 1,804.5514 | 0.178561 | -387.081366 | -387.070062 | -387.069118 | -387.120532 | 39.216 | CCC(C)(C)C#CC=O | CCC(C)(C)C#CC=O | true | CCCCC(C)(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
18,111 | 3.70333 | 2.33684 | 1.76955 | 1.6497 | 64.18 | -0.2505 | 0.0093 | 0.2598 | 761.3918 | 0.13335 | -383.751348 | -383.745158 | -383.744214 | -383.781903 | 23.97 | C1OC2CC=CC2O1 | C1=CC2OCOC2C1 | false | C1CC2CCCC2C1 | C1=CC2OCOC2C1 | 112.128 | 28.37 | 0.6878 | 2 | 0 |
95,621 | 2.0603 | 1.82979 | 1.173 | 4.2072 | 76.3 | -0.252 | 0.0254 | 0.2773 | 1,110.2296 | 0.171852 | -440.30618 | -440.297308 | -440.296364 | -440.339551 | 33.91 | CC1C(O)CCOC1=N | CC1C(=N)OCCC1O | false | CC1CCCC(C)C1C | N=C1CCCCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
108,870 | 2.80879 | 1.0716 | 0.84255 | 1.2316 | 89.43 | -0.2337 | 0.0239 | 0.2576 | 1,474.9411 | 0.206008 | -388.308495 | -388.29886 | -388.297915 | -388.343099 | 36.276 | CCC1=CC(C)COC1 | CCC1=CC(C)COC1 | true | CCC1CCCC(C)C1 | C1=CCOCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
92,517 | 2.35049 | 1.73982 | 1.38441 | 3.4933 | 70.71 | -0.2196 | -0.0361 | 0.1835 | 1,004.7716 | 0.148638 | -439.073917 | -439.065875 | -439.064931 | -439.106886 | 30.321 | CC1NC2COC2C1=O | CC1NC2COC2C1=O | true | CC1CC2CCC2C1C | O=C1CNC2COC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
38,215 | 3.3029 | 1.85312 | 1.50982 | 1.8053 | 74.16 | -0.2483 | 0.013 | 0.2613 | 901.2109 | 0.151911 | -401.935388 | -401.929272 | -401.928328 | -401.965524 | 26.305 | C1C2CC11OC=NC1C2 | C1=NC2CC3CC2(C3)O1 | false | C1CC2CC3CC2(C1)C3 | C1=NC2CC3CC2(C3)O1 | 123.155 | 33.437 | 0.966 | 2 | 0 |
66,212 | 2.67287 | 1.34591 | 1.29334 | 2.1075 | 72.01 | -0.254 | -0.0307 | 0.2232 | 1,075.8559 | 0.14725 | -439.106196 | -439.097444 | -439.0965 | -439.140397 | 31.709 | CC1(COC=NC1)C=O | CC1(C=O)CN=COC1 | false | CCC1(C)CCCCC1 | C1=NCCCO1 | 127.143 | 33.482 | 0.2501 | 3 | 0 |
3,088 | 3.78743 | 2.36041 | 2.03998 | 3.0844 | 54.86 | -0.24 | 0.0219 | 0.2619 | 677.6644 | 0.101905 | -340.620625 | -340.613407 | -340.612462 | -340.6517 | 25.865 | NC1C(O)C1C#N | N#CC1C(N)C1O | false | CCC1C(C)C1C | C1CC1 | 98.105 | 23.0852 | -1.17202 | 3 | 2 |
654 | 7.4502 | 3.53716 | 3.25337 | 1.8437 | 46.16 | -0.2388 | 0.0631 | 0.3019 | 452.7784 | 0.096525 | -306.286325 | -306.281284 | -306.28034 | -306.314443 | 19.211 | OC1C2CC1O2 | OC1C2CC1O2 | true | CC1C2CC1C2 | C1C2CC1O2 | 86.09 | 19.2848 | -0.4816 | 2 | 1 |
67,021 | 2.27199 | 1.74529 | 1.6246 | 3.1809 | 65.34 | -0.2417 | 0.0007 | 0.2424 | 918.3084 | 0.111517 | -457.720146 | -457.712501 | -457.711557 | -457.751946 | 29.796 | OC12C3CC1(O)C(=O)C23 | O=C1C2C3CC1(O)C32O | false | CC1C2C3CC1(C)C32C | O=C1C2CC3C1C23 | 126.111 | 26.5036 | -1.319 | 3 | 2 |
80,279 | 2.52176 | 1.58741 | 1.27742 | 3.7842 | 68.14 | -0.2302 | 0.0547 | 0.285 | 1,033.6589 | 0.136246 | -455.172145 | -455.163716 | -455.162772 | -455.204676 | 32.435 | CC12NC(=O)NC1C2O | CC12NC(=O)NC1C2O | true | CC1CC2C(C)C2(C)C1 | O=C1NC2CC2N1 | 128.131 | 29.8672 | -1.199 | 2 | 3 |
463 | 7.02791 | 3.53681 | 2.66173 | 1.5301 | 49.75 | -0.2473 | 0.0239 | 0.2712 | 509.7285 | 0.109629 | -286.508233 | -286.502604 | -286.50166 | -286.53756 | 19.822 | CC1COC=N1 | CC1COC=N1 | true | CC1CCCC1 | C1=NCCO1 | 85.106 | 23.906 | 0.4334 | 2 | 0 |
117 | 43.05987 | 2.11932 | 2.04564 | 3.783 | 45.67 | -0.2642 | -0.0592 | 0.2051 | 568.7849 | 0.065532 | -229.928448 | -229.922366 | -229.921422 | -229.958956 | 18.156 | CC#CC=O | CC#CC=O | true | CCCCC | 68.075 | 19.514 | 0.2086 | 1 | 0 | |
42,209 | 3.28188 | 1.14805 | 0.86733 | 4.9377 | 79.23 | -0.2736 | -0.0994 | 0.1742 | 1,275.4384 | 0.124685 | -400.789028 | -400.780724 | -400.77978 | -400.822826 | 29.661 | O=C(C#N)C1=CCCC1 | N#CC(=O)C1=CCCC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 121.139 | 32.554 | 1.18938 | 2 | 0 |
32,753 | 3.10397 | 1.1154 | 0.85727 | 0.6236 | 76.37 | -0.1822 | 0.0329 | 0.2151 | 1,360.1333 | 0.147361 | -439.099217 | -439.090042 | -439.089098 | -439.133914 | 33.307 | CCOC1=C(N)C=CO1 | CCOc1occc1N | false | CCCC1CCCC1C | c1ccoc1 | 127.143 | 34.2894 | 1.2605 | 3 | 1 |
68,673 | 2.32467 | 1.80427 | 1.41447 | 1.9923 | 75.12 | -0.2356 | -0.0132 | 0.2224 | 1,004.7315 | 0.160096 | -423.036205 | -423.02818 | -423.027236 | -423.068441 | 31.106 | CC12CC(COC1)C2=O | CC12COCC(C1)C2=O | false | CC1C2CCCC1(C)C2 | O=C1C2COCC1C2 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
34,704 | 4.22974 | 1.54225 | 1.46804 | 4.3195 | 71.16 | -0.244 | 0.0101 | 0.2542 | 891.3316 | 0.114827 | -379.582107 | -379.575965 | -379.57502 | -379.612675 | 24.843 | N#CC1C2C3C4C3N1C24 | N#CC1C2C3C4C3N1C24 | true | CCC1C2C3C1C1C2C31 | C1C2C3C4C2N1C34 | 118.139 | 29.286 | -0.17922 | 2 | 0 |
98,902 | 3.87844 | 1.03896 | 0.84848 | 2.6714 | 77.13 | -0.2308 | 0.0603 | 0.2911 | 1,386.0639 | 0.172157 | -440.342243 | -440.332884 | -440.33194 | -440.377517 | 32.83 | COC(=O)N1CCCC1 | COC(=O)N1CCCC1 | true | CCC(C)C1CCCC1 | C1CCNC1 | 129.159 | 33.212 | 0.8486 | 2 | 0 |
33,045 | 4.62893 | 0.88112 | 0.7598 | 5.7825 | 68.95 | -0.2123 | 0.0319 | 0.2442 | 1,461.28 | 0.124035 | -475.064622 | -475.056116 | -475.055172 | -475.098832 | 30.518 | CCNC1=COC(=O)O1 | CCNc1coc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1occo1 | 129.115 | 31.4077 | 0.6646 | 4 | 1 |
7,021 | 9.1711 | 0.93191 | 0.85031 | 0.3969 | 63.28 | -0.2766 | -0.0289 | 0.2478 | 1,255.9508 | 0.092575 | -398.593011 | -398.584585 | -398.583641 | -398.627 | 28.495 | N=COC(=O)CC#C | C#CCC(=O)OC=N | false | CCCC(C)CCC | 111.1 | 28.3257 | 0.15997 | 3 | 1 | |
26,976 | 2.97915 | 1.23017 | 0.95888 | 4.5874 | 79.43 | -0.2081 | 0.0292 | 0.2373 | 1,217.1277 | 0.136956 | -380.931618 | -380.922825 | -380.921881 | -380.966101 | 31.715 | CC1=C(CC#N)C=CN1 | Cc1[nH]ccc1CC#N | false | CCCC1CCCC1C | c1cc[nH]c1 | 120.155 | 34.8467 | 1.3892 | 1 | 1 |
48,310 | 2.17119 | 1.96851 | 1.17996 | 1.2013 | 72.56 | -0.2492 | -0.0464 | 0.2027 | 1,013.6804 | 0.109685 | -420.514368 | -420.506379 | -420.505434 | -420.547038 | 30.037 | O=CC1(C#C)C2CC1O2 | C#CC1(C=O)C2CC1O2 | false | CCC1(CC)C2CC1C2 | C1C2CC1O2 | 122.123 | 30.608 | -0.024 | 2 | 0 |
68,317 | 3.57366 | 1.05429 | 0.94204 | 4.4384 | 76.96 | -0.2529 | 0.0367 | 0.2896 | 1,271.8029 | 0.146645 | -401.905232 | -401.896768 | -401.895823 | -401.9387 | 31.804 | CC12CC(O1)C2CC#N | CC12CC(O1)C2CC#N | true | CCCC1C2CC1(C)C2 | C1C2CC1O2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
30,744 | 3.07042 | 1.24245 | 0.91921 | 0.9372 | 80.08 | -0.1923 | 0.0376 | 0.2299 | 1,301.2131 | 0.157401 | -423.057268 | -423.04742 | -423.046475 | -423.092583 | 34.7 | COC1=C(C)C(C)=CO1 | COc1occ(C)c1C | false | CCC1CCC(C)C1C | c1ccoc1 | 126.155 | 34.734 | 1.90504 | 2 | 0 |
48,296 | 3.18605 | 0.86057 | 0.70402 | 4.3923 | 69.77 | -0.2857 | -0.059 | 0.2266 | 1,500.1262 | 0.096202 | -436.638929 | -436.629226 | -436.628282 | -436.675176 | 32.276 | O=CC(OCC#C)C#N | C#CCOC(C#N)C=O | false | CCCCC(CC)CC | 123.111 | 30.25 | -0.27272 | 3 | 0 | |
15,724 | 3.3632 | 1.74208 | 1.26079 | 1.88 | 63.56 | -0.2468 | 0.0639 | 0.3107 | 974.5536 | 0.154199 | -422.060513 | -422.052423 | -422.051478 | -422.093447 | 29.671 | COC1COCC1O | COC1COCC1O | true | CCC1CCCC1C | C1CCOC1 | 118.132 | 27.6228 | -0.6075 | 3 | 1 |
68,422 | 2.60751 | 1.62605 | 1.25193 | 4.8569 | 79 | -0.2444 | 0.0291 | 0.2735 | 1,051.4035 | 0.161372 | -382.065787 | -382.057923 | -382.056979 | -382.097875 | 31.239 | CC12CC(C1)NC2C#N | CC12CC(C1)NC2C#N | true | CCC1CC2CC1(C)C2 | C1NC2CC1C2 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
132,116 | 3.04328 | 1.44053 | 0.97895 | 2.1261 | 74.01 | -0.1834 | -0.0532 | 0.1302 | 1,105.2859 | 0.10193 | -474.173475 | -474.165668 | -474.164724 | -474.205779 | 29.533 | NC1=C(F)NC(=N)C=N1 | N=c1cnc(N)c(F)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1cncc[nH]1 | 128.11 | 28.8128 | -0.38953 | 3 | 3 |
122,938 | 5.81291 | 0.52092 | 0.49764 | 1.981 | 78.33 | -0.2544 | -0.0388 | 0.2156 | 2,205.6321 | 0.178915 | -461.36539 | -461.354523 | -461.353579 | -461.402786 | 37.382 | CCOCCC(O)C=O | CCOCCC(O)C=O | true | CCCCCC(C)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
7,772 | 3.15422 | 1.8236 | 1.25099 | 0.9667 | 77.38 | -0.2412 | 0.0239 | 0.2651 | 1,027.8721 | 0.177153 | -349.025453 | -349.017297 | -349.016353 | -349.05758 | 31.467 | CC1CC=CC(C)O1 | CC1C=CCC(C)O1 | false | CC1CCCC(C)C1 | C1=CCOCC1 | 112.172 | 33.766 | 1.7399 | 1 | 0 |
57,946 | 2.5321 | 1.16583 | 0.91163 | 1.492 | 78.35 | -0.2423 | -0.0252 | 0.2171 | 1,348.6082 | 0.168164 | -440.336973 | -440.326225 | -440.325281 | -440.373603 | 37.039 | CN(C)C(=O)CC(C)=O | CC(=O)CC(=O)N(C)C | false | CC(C)CC(C)C(C)C | 129.159 | 33.992 | 0.0537 | 2 | 0 | |
71,483 | 3.89242 | 1.25362 | 1.09817 | 2.6785 | 70.51 | -0.2502 | -0.0302 | 0.22 | 1,083.8449 | 0.123549 | -437.824215 | -437.816666 | -437.815722 | -437.856147 | 29.293 | OC12CN3C1C3(C2)C=O | O=CC12CC3(O)CN1C32 | false | CCC12CC3(C)CC1C32 | C1C2CN3C1C23 | 125.127 | 28.8558 | -1.2433 | 3 | 1 |
132,419 | 3.13842 | 1.34184 | 0.94549 | 3.7177 | 79.26 | -0.191 | -0.0278 | 0.1632 | 1,177.3022 | 0.125278 | -442.085971 | -442.078056 | -442.077112 | -442.118371 | 30.319 | CC1=CC=C(F)C(=N)N1 | Cc1ccc(F)c(=N)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1cccc[nH]1 | 126.134 | 31.3424 | 0.94169 | 1 | 2 |
61,240 | 1.90948 | 1.51829 | 0.95243 | 3.6898 | 83.24 | -0.2353 | 0.0345 | 0.2697 | 1,291.8871 | 0.181173 | -383.263672 | -383.253725 | -383.25278 | -383.298593 | 36.577 | CC(CC#N)N1CC1C | CC(CC#N)N1CC1C | true | CCCC(C)C1CC1C | C1CN1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
125,817 | 2.99916 | 1.19755 | 0.93395 | 2.6957 | 71.38 | -0.2543 | -0.0399 | 0.2143 | 1,215.5701 | 0.122864 | -437.896258 | -437.887603 | -437.886659 | -437.930978 | 30.191 | CC1=NOC=C1CC=O | Cc1nocc1CC=O | false | CCCC1CCCC1C | c1cnoc1 | 125.127 | 31.008 | 0.72442 | 3 | 0 |
72,982 | 2.64287 | 1.54667 | 1.21083 | 3.4799 | 73.6 | -0.2232 | 0.0165 | 0.2397 | 1,048.7816 | 0.137013 | -414.12968 | -414.120836 | -414.119892 | -414.162795 | 33.2 | NC12CNC1C2(N)C#N | N#CC1(N)C2NCC21N | false | CCC1(C)C2CCC21C | C1NC2CC12 | 124.147 | 31.2405 | -2.10962 | 4 | 3 |
42,631 | 2.73876 | 1.7434 | 1.29454 | 5.8608 | 70.8 | -0.2626 | -0.0216 | 0.241 | 950.7122 | 0.101636 | -399.52915 | -399.522243 | -399.521299 | -399.560563 | 26.614 | O=C1C2C3CC1(C#N)C23 | N#CC12CC3C(C1=O)C32 | false | CCC12CC3C(C1C)C32 | O=C1C2CC3C1C23 | 119.123 | 28.14 | 0.34498 | 2 | 0 |
43,318 | 2.73258 | 1.70055 | 1.21049 | 3.7893 | 74.81 | -0.2386 | -0.0666 | 0.172 | 993.0266 | 0.100641 | -399.506728 | -399.499277 | -399.498333 | -399.538561 | 28.687 | O=C1C=CC2NC12C#C | C#CC12NC1C=CC2=O | false | CCC12CC1CCC2C | O=C1C=CC2NC12 | 119.123 | 32.6347 | -0.5309 | 2 | 1 |
95,164 | 2.45868 | 1.36286 | 1.03064 | 0.2013 | 92.33 | -0.2509 | 0.0805 | 0.3314 | 1,305.8413 | 0.230617 | -352.375231 | -352.366072 | -352.365128 | -352.408393 | 36.999 | CC1CCC2CC2(C)C1 | CC1CCC2CC2(C)C1 | true | CC1CCC2CC2(C)C1 | C1CCC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
54,758 | 2.59353 | 1.39331 | 1.1575 | 3.8907 | 80.33 | -0.2323 | -0.0218 | 0.2105 | 1,163.131 | 0.16954 | -403.089769 | -403.08076 | -403.079816 | -403.123807 | 33.733 | CC(=O)C1N2CC1(C)C2 | CC(=O)C1N2CC1(C)C2 | true | CC(C)C1C2CC1(C)C2 | C1C2CN1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
117,442 | 6.34716 | 0.5391 | 0.50301 | 4.0858 | 73.77 | -0.2673 | -0.0317 | 0.2356 | 2,064.918 | 0.14484 | -439.117015 | -439.106537 | -439.105592 | -439.154634 | 35.123 | OCCC(=O)CCC#N | N#CCCC(=O)CCO | false | CCCCC(C)CCC | 127.143 | 31.5568 | 0.24168 | 3 | 1 | |
94,784 | 2.79921 | 1.45561 | 1.07653 | 3.3449 | 75.89 | -0.2389 | -0.0347 | 0.2042 | 1,154.1252 | 0.158702 | -423.042096 | -423.033544 | -423.0326 | -423.075464 | 32.276 | CC1CCC2(CO2)C1=O | CC1CCC2(CO2)C1=O | true | CC1CCC2(CC2)C1C | O=C1CCCC12CO2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
81,834 | 2.24435 | 1.63426 | 1.17739 | 1.211 | 73.92 | -0.2464 | 0.0337 | 0.2802 | 1,072.2356 | 0.133516 | -421.75277 | -421.743828 | -421.742884 | -421.786222 | 33.958 | OC1C2CC2(O)C1C#C | C#CC1C(O)C2CC12O | false | CCC1C(C)C2CC12C | C1CC2CC12 | 124.139 | 31.3866 | -0.6387 | 2 | 2 |
64,989 | 2.54836 | 1.28807 | 1.00044 | 0.6317 | 70.21 | -0.2569 | -0.0571 | 0.1998 | 1,202.9011 | 0.132259 | -458.968549 | -458.959085 | -458.958141 | -459.003693 | 33.139 | CC1(CO1)C(=O)CC=O | CC1(C(=O)CC=O)CO1 | false | CCCC(C)C1(C)CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
107,802 | 2.6043 | 1.69163 | 1.33087 | 0.8086 | 70.32 | -0.226 | 0.0617 | 0.2877 | 1,007.1394 | 0.146903 | -438.998228 | -438.989985 | -438.98904 | -439.031068 | 31.333 | COC12CN3C(C13)C2O | COC12CN3C(C1O)C32 | false | CCC12CC3C(C1C)C32 | C1C2CN3C1C23 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
111,998 | 2.64791 | 1.26379 | 1.0975 | 0.221 | 90.6 | -0.2217 | 0.0204 | 0.2421 | 1,265.0464 | 0.20673 | -351.157848 | -351.148847 | -351.147902 | -351.191239 | 35.367 | CCC1C=CC2C(C)C12 | CCC1C=CC2C(C)C12 | true | CCC1CCC2C(C)C12 | C1=CC2CC2C1 | 122.211 | 39.065 | 2.4645 | 0 | 0 |
47,403 | 2.71713 | 1.59894 | 1.22966 | 1.7003 | 75.4 | -0.2371 | -0.0239 | 0.2132 | 1,068.2533 | 0.159811 | -423.044211 | -423.036178 | -423.035233 | -423.077105 | 30.8 | O=C1CCOC11CCC1 | O=C1CCOC12CCC2 | false | CC1CCCC12CCC2 | O=C1CCOC12CCC2 | 126.155 | 32.158 | 0.8985 | 2 | 0 |
101,621 | 3.37699 | 0.69662 | 0.66668 | 3.805 | 83.15 | -0.2757 | 0.0376 | 0.3133 | 1,753.5253 | 0.192147 | -404.369 | -404.357903 | -404.356959 | -404.405849 | 39.339 | CC(CO)CC(C)C#N | CC(C#N)CC(C)CO | false | CCC(C)CC(C)CC | 127.187 | 35.6438 | 1.16458 | 2 | 1 | |
64,379 | 2.18152 | 1.48729 | 1.1273 | 0.7104 | 90.58 | -0.2545 | 0.0533 | 0.3078 | 1,217.7037 | 0.205043 | -351.148883 | -351.139052 | -351.138107 | -351.182952 | 38.171 | CC1(C)CCCC1C#C | C#CC1CCCC1(C)C | false | CCC1CCCC1(C)C | C1CCCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
55,752 | 4.19629 | 1.12713 | 1.02889 | 3.4461 | 69.16 | -0.2455 | 0.0491 | 0.2945 | 1,172.6088 | 0.136835 | -455.110185 | -455.102147 | -455.101203 | -455.143405 | 30.4 | NC(=O)OC12CN(C1)C2 | NC(=O)OC12CN(C1)C2 | true | CC(C)CC12CC(C1)C2 | C1C2CN1C2 | 128.131 | 29.8394 | -0.8503 | 3 | 1 |
36,923 | 4.90635 | 0.8369 | 0.78211 | 2.6571 | 77.65 | -0.2366 | 0.0119 | 0.2486 | 1,474.1376 | 0.159086 | -423.001572 | -422.993133 | -422.992189 | -423.035806 | 30.863 | C(C1CO1)C1OCC=C1 | C1=CC(CC2CO2)OC1 | false | C1CCC(CC2CC2)C1 | C1=CC(CC2CO2)OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
124,648 | 4.31034 | 0.93298 | 0.84104 | 4.0011 | 74.21 | -0.2293 | -0.0077 | 0.2216 | 1,392.433 | 0.146568 | -439.072493 | -439.063757 | -439.062813 | -439.106458 | 32.118 | CC(C)OC1=CON=C1 | CC(C)Oc1cnoc1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 127.143 | 32.267 | 1.4618 | 3 | 0 |
17,721 | 4.38031 | 2.45982 | 2.00578 | 0.2052 | 75.39 | -0.2643 | 0.1014 | 0.3658 | 733.4262 | 0.15707 | -310.590237 | -310.584697 | -310.583753 | -310.619396 | 24.125 | C1C2C3C4CCC13C24 | C1CC23CC4C2C1C43 | false | C1CC23CC4C2C1C43 | C1CC23CC4C2C1C43 | 106.168 | 30.244 | 1.6623 | 0 | 0 |
132,728 | 2.2666 | 1.76488 | 1.00457 | 2.6944 | 78.16 | -0.2475 | -0.0242 | 0.2233 | 1,134.8569 | 0.13574 | -426.046082 | -426.037763 | -426.036818 | -426.078991 | 30.929 | CC1=C(C)C(F)=CN=C1 | Cc1cncc(F)c1C | false | CC1CCCC(C)C1C | c1ccncc1 | 125.146 | 33.669 | 1.83754 | 1 | 0 |
65,529 | 3.26504 | 1.3636 | 1.17805 | 2.9403 | 71.13 | -0.2354 | 0.0541 | 0.2895 | 1,081.2378 | 0.146947 | -439.001254 | -438.993177 | -438.992233 | -439.03383 | 31.217 | OC1(CN2CC12)C1CO1 | OC1(C2CO2)CN2CC21 | false | CC1(C2CC2)CC2CC21 | C1OC1C1CN2CC12 | 127.143 | 30.0508 | -1.1859 | 3 | 1 |
43,314 | 2.96246 | 1.86442 | 1.30474 | 0.6694 | 70.69 | -0.2258 | -0.0578 | 0.168 | 926.1839 | 0.116012 | -416.84907 | -416.842395 | -416.841451 | -416.880425 | 25.871 | O=C1C=CC2N=CNC12 | O=C1C=CC2N=CNC12 | true | CC1CCC2CCCC12 | O=C1C=CC2N=CNC12 | 122.127 | 33.3507 | -0.506 | 3 | 1 |
10,534 | 3.142 | 1.26451 | 1.02386 | 1.2231 | 63.48 | -0.2565 | 0.0747 | 0.3312 | 1,163.4329 | 0.152099 | -422.041135 | -422.032006 | -422.031062 | -422.075757 | 32.363 | OCCC1(CO)CO1 | OCCC1(CO)CO1 | true | CCCC1(CC)CC1 | C1CO1 | 118.132 | 27.4716 | -0.8699 | 3 | 2 |
25,715 | 2.55273 | 1.56724 | 0.98284 | 3.0119 | 79.54 | -0.2352 | -0.0456 | 0.1896 | 1,174.0032 | 0.134762 | -421.891199 | -421.882303 | -421.881359 | -421.925404 | 31.771 | CC(=O)C1=C(C)C=CO1 | CC(=O)c1occc1C | false | CC(C)C1CCCC1C | c1ccoc1 | 124.139 | 33.4495 | 1.79062 | 2 | 0 |
124,203 | 4.51798 | 0.80646 | 0.79046 | 5.264 | 71.15 | -0.28 | -0.0459 | 0.2341 | 1,464.5453 | 0.100078 | -428.966352 | -428.957728 | -428.956784 | -429.003339 | 28.12 | CC#CCN1N=NN=N1 | CC#CCn1nnnn1 | false | CCCCC1CCCC1 | n1nn[nH]n1 | 123.119 | 29.062 | -0.9086 | 5 | 0 |
76,825 | 2.70199 | 1.48031 | 1.1832 | 1.0866 | 84.96 | -0.2299 | 0.0184 | 0.2483 | 1,138.0008 | 0.183511 | -387.076778 | -387.068298 | -387.067354 | -387.109569 | 33.433 | CC1C(O)C2CCC=C12 | CC1C2=CCCC2C1O | false | CC1C(C)C2CCCC12 | C1=C2CCC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
55,514 | 3.46195 | 1.00442 | 0.78238 | 4.5812 | 70.02 | -0.248 | -0.0491 | 0.1989 | 1,399.2918 | 0.122869 | -471.279717 | -471.269795 | -471.268851 | -471.315821 | 34.074 | CC(=O)NC(=O)C(N)=N | CC(=O)NC(=O)C(=N)N | false | CC(C)CC(C)C(C)C | 129.119 | 30.7378 | -1.41493 | 3 | 3 | |
99,776 | 1.95963 | 1.45375 | 1.09823 | 2.0969 | 78.3 | -0.2306 | 0.0733 | 0.3039 | 1,238.5337 | 0.193371 | -441.444578 | -441.434694 | -441.43375 | -441.479344 | 37.346 | CC(O)C(CO)N1CC1 | CC(O)C(CO)N1CC1 | true | CCC(C(C)C)C1CC1 | C1CN1 | 131.175 | 34.1276 | -0.9563 | 3 | 2 |
12,335 | 2.62675 | 2.26969 | 1.52553 | 4.0745 | 66.29 | -0.232 | -0.0213 | 0.2107 | 861.4006 | 0.131102 | -383.763768 | -383.756239 | -383.755295 | -383.795769 | 27.961 | OC1C=CCCC1=O | O=C1CCC=CC1O | false | CC1CCCCC1C | O=C1CC=CCC1 | 112.128 | 29.3878 | 0.2664 | 2 | 1 |
109,637 | 2.22714 | 1.36611 | 1.08613 | 5.1908 | 70.93 | -0.239 | 0.0153 | 0.2543 | 1,169.4323 | 0.134507 | -455.113001 | -455.103515 | -455.102571 | -455.147165 | 34.341 | COC1C(N)C1(O)C#N | COC1C(N)C1(O)C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 128.131 | 29.3352 | -1.40302 | 4 | 2 |
106,371 | 3.03053 | 1.2585 | 1.11901 | 1.2925 | 85.62 | -0.2327 | 0.0889 | 0.3216 | 1,241.166 | 0.206065 | -388.288444 | -388.279532 | -388.278588 | -388.321696 | 35.267 | CCC12CC(C1)C(C)O2 | CCC12CC(C1)C(C)O2 | true | CCC12CC(C)C(C1)C2 | C1OC2CC1C2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
42,001 | 3.36647 | 1.44683 | 1.07691 | 2.0582 | 77.51 | -0.2416 | 0.0112 | 0.2527 | 1,117.506 | 0.162037 | -423.031346 | -423.023943 | -423.022999 | -423.063281 | 29.006 | C1OCC2=CCCOC12 | C1=C2COCC2OCC1 | false | C1CCC2CCCC2C1 | C1=C2COCC2OCC1 | 126.155 | 33.259 | 0.7319 | 2 | 0 |
105,166 | 2.33463 | 1.36958 | 1.01627 | 1.8504 | 73.47 | -0.2634 | -0.0496 | 0.2138 | 1,167.6433 | 0.121827 | -437.826015 | -437.816779 | -437.815835 | -437.860226 | 33.332 | OCC1(NC1C#C)C=O | C#CC1NC1(C=O)CO | false | CCC1CC1(CC)CC | C1CN1 | 125.127 | 31.6375 | -1.4786 | 3 | 2 |
30,302 | 3.09609 | 1.64769 | 1.16575 | 3.6899 | 66.81 | -0.2026 | 0.0314 | 0.234 | 999.2556 | 0.115157 | -453.95764 | -453.950381 | -453.949437 | -453.989434 | 27.743 | OC1COC2=C1N=CN2 | OC1COc2[nH]cnc21 | false | CC1CCC2CCCC12 | c1nc2c([nH]1)OCC2 | 126.115 | 29.0425 | -0.1645 | 3 | 2 |
97,033 | 2.78229 | 1.38703 | 0.95253 | 1.2073 | 80.71 | -0.2385 | -0.0011 | 0.2375 | 1,232.3563 | 0.159687 | -419.263367 | -419.254101 | -419.253156 | -419.297983 | 33.172 | CN=C1CCC(=O)N1C | CN=C1CCC(=O)N1C | true | CCC1CCC(C)C1C | N=C1CCC(=O)N1 | 126.159 | 35.363 | 0.2669 | 2 | 0 |
17,979 | 3.99525 | 1.76307 | 1.49513 | 2.1321 | 70.07 | -0.241 | 0.0438 | 0.2848 | 872.7658 | 0.130369 | -346.529488 | -346.52236 | -346.521416 | -346.561205 | 27.05 | C#CC1CC2COC12 | C#CC1CC2COC12 | true | CCC1CC2CCC12 | C1CC2OCC12 | 108.14 | 30.17 | 0.6545 | 1 | 0 |
12,987 | 2.74421 | 2.64456 | 1.60352 | 3.9987 | 64.82 | -0.23 | 0.0282 | 0.2581 | 817.4847 | 0.132337 | -379.943782 | -379.936565 | -379.935621 | -379.974953 | 27.435 | CC12NC1CNC2=O | CC12NC1CNC2=O | true | CC1CCC2CC12C | O=C1NCC2NC12 | 112.132 | 28.3384 | -1.1533 | 2 | 2 |
60,444 | 2.65983 | 0.99629 | 0.86862 | 6.3626 | 79.59 | -0.2358 | 0.0353 | 0.2712 | 1,440.444 | 0.193459 | -441.517325 | -441.50721 | -441.506266 | -441.552867 | 36.729 | C[NH+](C)CCCC([O-])=O | C[NH+](C)CCCC(=O)[O-] | false | CC(C)CCCC(C)C | 131.175 | 31.9187 | -2.339 | 2 | 1 | |
89,863 | 3.32903 | 0.99472 | 0.86753 | 4.4715 | 85.13 | -0.2735 | 0.0313 | 0.3047 | 1,392.6028 | 0.170765 | -366.013067 | -366.004138 | -366.003194 | -366.047119 | 33.747 | CC1CC2(CC2C#N)C1 | CC1CC2(C1)CC2C#N | false | CCC1CC12CC(C)C2 | C1CC2(C1)CC2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
92,759 | 3.59484 | 1.12714 | 0.91465 | 3.2901 | 70.6 | -0.2534 | -0.0326 | 0.2208 | 1,270.9113 | 0.136208 | -455.201782 | -455.192843 | -455.191898 | -455.236413 | 32.064 | CC1CN=C(O1)C(N)=O | CC1CN=C(C(N)=O)O1 | false | CC1CCC(C(C)C)C1 | C1=NCCO1 | 128.131 | 32.0434 | -0.7111 | 3 | 1 |
23,289 | 3.98152 | 1.08575 | 1.03545 | 0.7234 | 75.89 | -0.2337 | 0.0179 | 0.2516 | 1,189.2528 | 0.148385 | -439.027378 | -439.019508 | -439.018564 | -439.059482 | 31.417 | ON=C1CC2CC1C2O | ON=C1CC2CC1C2O | true | CCC1CC2CC1C2C | N=C1CC2CC1C2 | 127.143 | 31.4423 | 0.2173 | 3 | 2 |
112,306 | 3.10807 | 1.24874 | 0.97591 | 2.8051 | 72.86 | -0.2373 | -0.0189 | 0.2184 | 1,210.2502 | 0.147742 | -439.072376 | -439.064083 | -439.063138 | -439.10561 | 30.99 | COC1CC(=O)C2NC12 | COC1CC(=O)C2NC12 | true | CCC1CC(C)C2CC12 | O=C1CCC2NC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
29,825 | 3.27094 | 1.39635 | 0.98454 | 1.1204 | 79.45 | -0.1846 | -0.0544 | 0.1303 | 1,142.6648 | 0.12569 | -434.098448 | -434.090405 | -434.089461 | -434.130928 | 30.542 | CN1C=C(O)N=CC1=N | Cn1cc(O)ncc1=N | false | CC1CCC(C)C(C)C1 | N=c1cncc[nH]1 | 125.131 | 30.7275 | -0.39483 | 4 | 2 |
104,394 | 2.18774 | 1.39923 | 1.09397 | 1.0675 | 80.33 | -0.2516 | 0.0599 | 0.3115 | 1,237.6415 | 0.205534 | -425.429965 | -425.42006 | -425.419116 | -425.464546 | 37.587 | CC1COCC1(C)CO | CC1COCC1(C)CO | true | CCC1(C)CCCC1C | C1CCOC1 | 130.187 | 35.1758 | 0.6513 | 2 | 1 |
70,437 | 2.94286 | 1.48568 | 1.27891 | 1.9976 | 67.6 | -0.2352 | 0.054 | 0.2892 | 1,021.6454 | 0.134576 | -458.88311 | -458.875225 | -458.874281 | -458.915553 | 30.262 | OC12CC1OC21COC1 | OC12CC1OC21COC1 | true | CC12CC1CC21CCC1 | C1C2OC3(COC3)C12 | 128.127 | 27.9898 | -0.711 | 3 | 1 |
64,779 | 3.4814 | 1.05909 | 0.99715 | 3.3542 | 78.38 | -0.2804 | 0.0244 | 0.3048 | 1,265.1966 | 0.171691 | -403.186355 | -403.177371 | -403.176426 | -403.220549 | 33.906 | OC1(CC#N)CCCC1 | N#CCC1(O)CCCC1 | false | CCCC1(C)CCCC1 | C1CCCC1 | 125.171 | 33.6478 | 1.20518 | 2 | 1 |
5,908 | 4.0326 | 1.2702 | 1.21395 | 4.6399 | 71.03 | -0.2587 | 0.0194 | 0.2781 | 1,035.4829 | 0.128431 | -342.761297 | -342.752211 | -342.751266 | -342.794556 | 33.129 | CC(N)(CC#N)C#C | C#CC(C)(N)CC#N | false | CCCC(C)(C)CC | 108.144 | 31.6554 | 0.25068 | 2 | 1 | |
70,155 | 2.47874 | 1.74891 | 1.26276 | 1.5723 | 75.41 | -0.246 | -0.0107 | 0.2353 | 1,041.5692 | 0.159588 | -423.001531 | -422.993388 | -422.992444 | -423.033821 | 31.702 | CC12COCC=CC1O2 | CC12COCC=CC1O2 | true | CC12CCCCCC1C2 | C1=CC2OC2COC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
89,550 | 5.08608 | 0.9062 | 0.88834 | 3.1738 | 76.32 | -0.2354 | -0.0222 | 0.2132 | 1,360.2316 | 0.156985 | -423.026286 | -423.017621 | -423.016676 | -423.060311 | 32.855 | CC1CC2(CC(=O)C2)O1 | CC1CC2(CC(=O)C2)O1 | true | CC1CC2(C1)CC(C)C2 | O=C1CC2(CCO2)C1 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
40,739 | 3.73991 | 1.05015 | 0.94133 | 0.0837 | 89.55 | -0.2576 | 0.0799 | 0.3375 | 1,356.1457 | 0.207497 | -351.114647 | -351.106274 | -351.105329 | -351.148263 | 33.143 | C1CC1C1CC2CCC12 | C1CC2C1CC2C1CC1 | false | C1CC2C1CC2C1CC1 | C1CC2C1CC2C1CC1 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
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