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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
69,858 | 2.64778 | 1.64751 | 1.18278 | 0.7976 | 86.91 | -0.2025 | 0.0382 | 0.2407 | 1,085.4153 | 0.15756 | -348.65833 | -348.649874 | -348.64893 | -348.69074 | 33.966 | CC12CC1C1CC21C#C | C#CC12CC1C1CC12C | false | CCC12CC1C1CC12C | C1C2C1C1CC21 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
114,634 | 1.85694 | 1.77515 | 1.06991 | 2.1496 | 76.03 | -0.232 | 0.0564 | 0.2884 | 1,181.2945 | 0.1703 | -440.218859 | -440.209649 | -440.208705 | -440.252828 | 34.274 | COC1CC2NC12CO | COC1CC2NC21CO | false | CCC1CC2CC12CC | C1CC2NC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
38,299 | 2.66839 | 1.93178 | 1.69315 | 1.2598 | 80.6 | -0.2366 | 0.0706 | 0.3072 | 928.0895 | 0.187155 | -387.047957 | -387.041513 | -387.040569 | -387.078196 | 28.843 | C1C2CC1C1CC(C1)O2 | C1C2CC1C1CC(C1)O2 | true | C1C2CC(C2)C2CC1C2 | C1C2CC1C1CC(C1)O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
131,293 | 5.96059 | 0.9151 | 0.805 | 2.0906 | 73.75 | -0.2173 | 0.023 | 0.2403 | 1,339.4217 | 0.112699 | -416.788024 | -416.779793 | -416.778849 | -416.821684 | 30.353 | OC1=NN(CC#C)C=C1 | C#CCn1ccc(O)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 122.127 | 32.7248 | 0.2219 | 3 | 1 |
1,336 | 5.01227 | 1.58609 | 1.45072 | 1.9707 | 61.14 | -0.249 | 0.0726 | 0.3217 | 887.373 | 0.146199 | -346.831139 | -346.822854 | -346.82191 | -346.863303 | 30.342 | CC1(O)CC1CO | CC1(O)CC1CO | true | CCC1CC1(C)C | C1CC1 | 102.133 | 25.8166 | -0.2504 | 2 | 2 |
63,217 | 2.12384 | 1.93541 | 1.40187 | 2.246 | 75.53 | -0.251 | 0.0143 | 0.2653 | 1,010.7435 | 0.158223 | -423.019893 | -423.0115 | -423.010556 | -423.052271 | 33.325 | CC1(O)C=CCC11CO1 | CC1(O)C=CCC12CO2 | false | CC1(C)CCCC12CC2 | C1=CCC2(C1)CO2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
92,291 | 2.70836 | 1.71693 | 1.35861 | 2.3499 | 71.72 | -0.2446 | 0.0224 | 0.267 | 995.0536 | 0.149082 | -439.081602 | -439.073838 | -439.072894 | -439.114399 | 29.233 | CC1OC2CN=COC12 | CC1OC2CN=COC12 | true | CC1CC2CCCCC12 | C1=NCC2OCC2O1 | 127.143 | 32.567 | 0.2008 | 3 | 0 |
77,514 | 2.36948 | 1.75511 | 1.27362 | 1.1063 | 82.8 | -0.2246 | 0.0149 | 0.2394 | 1,079.6283 | 0.181131 | -387.064053 | -387.055105 | -387.054161 | -387.096641 | 35.926 | CC1C2(C)CC1(O)C=C2 | CC1C2(C)C=CC1(O)C2 | false | CC1C2(C)CCC1(C)C2 | C1=CC2CC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
98,441 | 2.89798 | 1.06739 | 1.02598 | 3.3283 | 83.25 | -0.2364 | 0.038 | 0.2744 | 1,338.4437 | 0.193342 | -404.377902 | -404.367589 | -404.366645 | -404.413876 | 37.234 | CNC(=O)C1(C)CCC1 | CNC(=O)C1(C)CCC1 | true | CCC(C)C1(C)CCC1 | C1CCC1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
109,961 | 1.84781 | 1.53291 | 0.92797 | 2.691 | 78.49 | -0.2527 | 0.0229 | 0.2756 | 1,313.7789 | 0.169924 | -440.283463 | -440.273608 | -440.272664 | -440.318654 | 35.175 | CN=C1OC(C)C1CO | CN=C1OC(C)C1CO | true | CCC1CC(C)C1CC | N=C1CCO1 | 129.159 | 34.4818 | 0.0419 | 3 | 1 |
121,296 | 4.48702 | 0.89792 | 0.7836 | 2.1964 | 77.47 | -0.2505 | 0.0264 | 0.2769 | 1,491.1067 | 0.171465 | -440.302587 | -440.293569 | -440.292625 | -440.337255 | 32.706 | CCOC1CCN=CO1 | CCOC1CCN=CO1 | true | CCCC1CCCCC1 | C1=NCCCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
21,957 | 7.03483 | 1.06668 | 0.98416 | 2.2378 | 58.63 | -0.2734 | -0.0278 | 0.2456 | 1,124.6161 | 0.107943 | -415.854064 | -415.846702 | -415.845758 | -415.886761 | 25.501 | OCCC1=NOC=N1 | OCCc1ncon1 | false | CCCC1CCCC1 | c1ncon1 | 114.104 | 25.0878 | -0.3956 | 4 | 1 |
48,468 | 2.23765 | 1.64846 | 1.24745 | 3.1775 | 73.26 | -0.2321 | -0.0329 | 0.1992 | 1,031.764 | 0.111582 | -416.783347 | -416.774903 | -416.773958 | -416.816725 | 30.781 | O=CC1(CNC=N1)C#C | C#CC1(C=O)CNC=N1 | false | CCC1(CC)CCCC1 | C1=NCCN1 | 122.127 | 34.1227 | -0.8112 | 3 | 1 |
132,361 | 2.0203 | 1.79094 | 0.95523 | 1.8256 | 72.02 | -0.2298 | -0.021 | 0.2088 | 1,152.0436 | 0.113177 | -458.179726 | -458.171651 | -458.170707 | -458.212704 | 29.991 | CC1=CC(F)=NC(N)=N1 | Cc1cc(F)nc(N)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 127.122 | 31.1394 | 0.50632 | 3 | 1 |
96,771 | 2.83239 | 1.59169 | 1.21547 | 1.121 | 75.34 | -0.2425 | 0.02 | 0.2625 | 1,052.1532 | 0.135575 | -417.938275 | -417.930305 | -417.929361 | -417.970639 | 30.579 | CN=C1N2C3CC1(O)C23 | CN=C1N2C3CC1(O)C32 | false | CCC1C2C3CC1(C)C32 | N=C1C2CC3C2N13 | 124.143 | 32.3408 | -0.7841 | 2 | 1 |
109,499 | 2.25219 | 1.55941 | 0.96245 | 3.4269 | 68.55 | -0.2511 | -0.0533 | 0.1978 | 1,175.8878 | 0.134944 | -459.009966 | -459.001341 | -459.000396 | -459.044415 | 31.338 | OCC1C(=O)CCC1=O | O=C1CCC(=O)C1CO | false | CCC1C(C)CCC1C | O=C1CCC(=O)C1 | 128.127 | 29.8238 | -0.4731 | 3 | 1 |
45,414 | 2.64675 | 1.73386 | 1.69853 | 2.1764 | 71.56 | -0.2342 | -0.0226 | 0.2115 | 902.3829 | 0.138347 | -421.85202 | -421.845217 | -421.844273 | -421.883114 | 27.564 | O=C1CC2OCC1C=C2 | O=C1CC2C=CC1CO2 | false | CC1CC2CCC1CC2 | O=C1CC2C=CC1CO2 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
44,139 | 3.3125 | 1.09841 | 1.00482 | 3.2435 | 80.75 | -0.2376 | -0.0079 | 0.2296 | 1,255.4081 | 0.159383 | -385.864475 | -385.856459 | -385.855515 | -385.89772 | 31.081 | O=C1CC2C(C3CC3)C12 | O=C1CC2C1C2C1CC1 | false | CC1CC2C1C2C1CC1 | O=C1CC2C1C2C1CC1 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
26,473 | 3.56637 | 1.16264 | 1.08229 | 3.6959 | 81.28 | -0.2146 | 0.0333 | 0.2479 | 1,194.7825 | 0.161156 | -382.10157 | -382.093292 | -382.092348 | -382.134909 | 31.704 | CC1(CC1)C1=CN=CN1 | CC1(c2cnc[nH]2)CC1 | false | CC1(C2CCCC2)CC1 | c1ncc(C2CC2)[nH]1 | 122.171 | 35.1737 | 1.4612 | 1 | 1 |
1,756 | 5.59681 | 1.58984 | 1.45274 | 1.9112 | 61.47 | -0.2438 | 0.08 | 0.3238 | 897.6015 | 0.146714 | -346.825174 | -346.817207 | -346.816262 | -346.857314 | 28.867 | COCC1(O)CC1 | COCC1(O)CC1 | true | CCCC1(C)CC1 | C1CC1 | 102.133 | 26.0598 | 0.1577 | 2 | 1 |
20,613 | 3.31625 | 1.94257 | 1.23439 | 2.4714 | 67.63 | -0.2575 | -0.0631 | 0.1943 | 920.5708 | 0.108412 | -378.763208 | -378.755833 | -378.754889 | -378.795709 | 25.775 | CC1=C(NN=C1)C=O | Cc1cn[nH]c1C=O | false | CCC1CCCC1C | c1cn[nH]c1 | 110.116 | 28.7122 | 0.53062 | 2 | 1 |
57,038 | 2.51619 | 1.31162 | 0.91166 | 5.2178 | 69.96 | -0.258 | -0.0389 | 0.2191 | 1,225.7927 | 0.122565 | -437.893975 | -437.884984 | -437.884039 | -437.928704 | 31.847 | OC(C#N)C1CCC1=O | N#CC(O)C1CCC1=O | false | CCC(C)C1CCC1C | O=C1CCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
36,194 | 3.33698 | 1.19768 | 1.05734 | 2.069 | 80.61 | -0.2407 | 0.0462 | 0.2869 | 1,196.7215 | 0.158147 | -385.823839 | -385.815259 | -385.814315 | -385.857485 | 32.607 | C#CCC12CCC1CO2 | C#CCC12CCC1CO2 | true | CCCC12CCC1CC2 | C1CC2OCC12 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
76,259 | 2.50136 | 1.54634 | 1.05688 | 2.4784 | 72.21 | -0.2535 | -0.056 | 0.1976 | 1,124.9364 | 0.135219 | -458.998516 | -458.98987 | -458.988926 | -459.031842 | 32.35 | CC1=CC(=O)C(O)C1O | CC1=CC(=O)C(O)C1O | true | CC1CC(C)C(C)C1C | O=C1C=CCC1 | 128.127 | 30.7776 | -0.7628 | 3 | 2 |
41,949 | 2.25497 | 1.9339 | 1.58174 | 2.0367 | 76.1 | -0.2453 | 0.0725 | 0.3178 | 979.1017 | 0.187341 | -424.247627 | -424.240464 | -424.23952 | -424.278871 | 29.81 | C1CC2CCOC(C1)O2 | C1CC2CCOC(C1)O2 | true | C1CC2CCCC(C1)C2 | C1CC2CCOC(C1)O2 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
70,828 | 2.28056 | 1.71606 | 1.50959 | 2.4865 | 75.84 | -0.2215 | 0.0685 | 0.29 | 1,018.5105 | 0.156336 | -422.952856 | -422.943975 | -422.94303 | -422.985586 | 34.367 | CC12OC3(C)C1CC23O | CC12OC3(C)C1CC23O | true | CC12CC3(C)C1CC23C | C1C2C3OC2C13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
113,121 | 2.41168 | 1.18557 | 0.89614 | 4.6949 | 76.09 | -0.2968 | -0.0317 | 0.2651 | 1,305.3019 | 0.12352 | -396.925547 | -396.916383 | -396.915439 | -396.959954 | 32.381 | CCC1NC1(C#N)C#N | CCC1NC1(C#N)C#N | true | CCC1CC1(CC)CC | C1CN1 | 121.143 | 31.1717 | 0.15416 | 3 | 1 |
69,765 | 2.93554 | 1.67391 | 1.48394 | 1.2558 | 81.19 | -0.2272 | 0.0831 | 0.3103 | 1,001.8405 | 0.184418 | -387.066235 | -387.058824 | -387.05788 | -387.097415 | 31.469 | CC12CC1C1CC(C1)O2 | CC12CC1C1CC(C1)O2 | true | CC12CC3CC(C3)C1C2 | C1C2CC1C1CC1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
61,551 | 2.83186 | 1.01268 | 0.83647 | 3.0937 | 76.98 | -0.2464 | -0.0202 | 0.2262 | 1,416.8446 | 0.168693 | -440.270265 | -440.260488 | -440.259543 | -440.305678 | 35.43 | CC(=O)C(O)CN1CC1 | CC(=O)C(O)CN1CC1 | true | CC(C)C(C)CC1CC1 | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
14,548 | 4.81382 | 1.50842 | 1.37903 | 2.9004 | 66.27 | -0.2463 | -0.0239 | 0.2224 | 911.9872 | 0.129335 | -383.704333 | -383.696868 | -383.695923 | -383.735956 | 27.716 | CC1(C=O)C2COC12 | CC1(C=O)C2COC21 | false | CCC1(C)C2CCC21 | C1OC2CC12 | 112.128 | 27.401 | 0.2202 | 2 | 0 |
30,281 | 3.06918 | 1.64437 | 1.14048 | 1.6826 | 69.89 | -0.2034 | 0.013 | 0.2164 | 1,038.6554 | 0.126132 | -437.899809 | -437.892389 | -437.891445 | -437.932819 | 27.613 | CC1COC2=C1N=CO2 | CC1COc2ocnc21 | false | CC1CCC2CCCC12 | c1nc2c(o1)OCC2 | 125.127 | 30.413 | 1.1705 | 3 | 0 |
84,100 | 2.55276 | 1.52198 | 1.09883 | 1.7433 | 84.46 | -0.2308 | 0.013 | 0.2438 | 1,194.1961 | 0.180998 | -387.099529 | -387.090256 | -387.089312 | -387.132869 | 35.529 | CC1C=C(C)C2(C)OC12 | CC1=CC(C)C2OC12C | false | CC1CC(C)C2(C)CC12 | C1=CC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
54,201 | 2.70717 | 1.53341 | 1.24017 | 3.2216 | 71.64 | -0.2334 | 0.0281 | 0.2614 | 1,052.5736 | 0.147405 | -439.088084 | -439.079552 | -439.078608 | -439.121002 | 33.385 | NC(=O)C1(O)CC2CC12 | NC(=O)C1(O)CC2CC21 | false | CC(C)C1(C)CC2CC21 | C1CC2CC12 | 127.143 | 30.3582 | -0.7574 | 2 | 2 |
3,420 | 4.54536 | 3.03626 | 2.10788 | 4.047 | 56.63 | -0.2494 | -0.0077 | 0.2417 | 624.8298 | 0.115106 | -324.585556 | -324.579719 | -324.578775 | -324.615421 | 21.958 | O=C1CCC2CN12 | O=C1CCC2CN12 | true | CC1CCC2CC12 | O=C1CCC2CN12 | 97.117 | 24.735 | -0.009 | 1 | 0 |
120,174 | 4.98317 | 0.78334 | 0.75999 | 2.0282 | 81.13 | -0.2475 | 0.0024 | 0.25 | 1,565.3221 | 0.170966 | -403.096821 | -403.088016 | -403.087072 | -403.13091 | 32.796 | CCCC1C2NC1C2=O | CCCC1C2NC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
81,168 | 2.68835 | 1.62295 | 1.26279 | 2.8838 | 75.38 | -0.2541 | -0.0359 | 0.2182 | 1,037.5441 | 0.160513 | -423.025743 | -423.017945 | -423.017001 | -423.057859 | 30.91 | OC1C2CC1(CC2)C=O | O=CC12CCC(C1)C2O | false | CCC12CCC(C1)C2C | C1CC2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
125,612 | 5.96977 | 0.92089 | 0.80572 | 2.2873 | 76.26 | -0.2494 | 0.0171 | 0.2665 | 1,380.9748 | 0.124389 | -396.935942 | -396.927232 | -396.926288 | -396.970236 | 31.189 | CC1=NNC(CC#C)=N1 | C#CCc1nc(C)n[nH]1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 121.143 | 33.6567 | 0.28882 | 2 | 1 |
125,538 | 5.57346 | 1.35556 | 1.09778 | 2.2184 | 65.88 | -0.2724 | -0.04 | 0.2324 | 1,020.2956 | 0.091326 | -448.916171 | -448.909553 | -448.908609 | -448.947396 | 24.514 | CC1=NN2C=NOC2=N1 | Cc1nc2oncn2n1 | false | CC1CC2CCCC2C1 | c1nc2oncn2n1 | 124.103 | 27.785 | 0.02572 | 5 | 0 |
128,874 | 10.17687 | 0.68444 | 0.6413 | 1.5513 | 72.96 | -0.3132 | -0.1196 | 0.1936 | 1,527.8656 | 0.042087 | -446.443252 | -446.436304 | -446.43536 | -446.475586 | 23.714 | N#CC#CC1=NON=N1 | N#CC#Cc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 120.071 | 24.584 | -0.66032 | 5 | 0 |
52,652 | 2.71935 | 0.95429 | 0.83331 | 2.4929 | 83.83 | -0.247 | 0.0334 | 0.2804 | 1,508.8254 | 0.177874 | -424.207714 | -424.196155 | -424.195211 | -424.245847 | 41.217 | CC#CC(O)C(C)(C)O | CC#CC(O)C(C)(C)O | true | CCCC(C)C(C)(C)C | 128.171 | 35.7546 | 0.1415 | 2 | 2 | |
33,747 | 2.37913 | 1.6852 | 1.27387 | 1.141 | 83.82 | -0.2411 | 0.0334 | 0.2745 | 1,049.7347 | 0.147852 | -364.696612 | -364.688842 | -364.687898 | -364.728606 | 31.272 | C#CC12CC(C1)C21CN1 | C#CC12CC(C1)C21CN1 | true | CCC12CC(C1)C21CC1 | C1C2CC1C21CN1 | 119.167 | 34.7237 | 0.3716 | 1 | 1 |
105,084 | 2.47723 | 1.12623 | 1.05256 | 1.7893 | 85.03 | -0.2515 | 0.0813 | 0.3328 | 1,336.3434 | 0.204123 | -388.261157 | -388.251163 | -388.250218 | -388.296451 | 37.61 | CCC1(CO1)C1CC1C | CCC1(C2CC2C)CO1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
87,643 | 2.66076 | 1.26268 | 1.08849 | 2.6262 | 81.45 | -0.2459 | 0.0289 | 0.2748 | 1,227.4273 | 0.169579 | -403.143079 | -403.133822 | -403.132878 | -403.176986 | 34.699 | CC1CC11OC(=N)C1C | CC1CC12OC(=N)C2C | false | CC1CC2(CC2C)C1C | N=C1CC2(CC2)O1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
42,262 | 3.07428 | 1.18572 | 1.01522 | 4.5005 | 71.66 | -0.2797 | -0.071 | 0.2087 | 1,146.3069 | 0.087177 | -415.564508 | -415.555969 | -415.555024 | -415.598385 | 29.912 | O=C(C#N)N1CC1C#C | C#CC1CN1C(=O)C#N | false | CCC(C)C1CC1CC | C1CN1 | 120.111 | 29.947 | -0.64602 | 2 | 0 |
110,705 | 2.6458 | 1.50357 | 1.22846 | 1.6577 | 77.91 | -0.2372 | 0.0004 | 0.2376 | 1,086.2575 | 0.147188 | -401.913819 | -401.905703 | -401.904759 | -401.94664 | 31.031 | CCN1C2C=CC1C2=O | CCN1C2C=CC1C2=O | true | CCC1C2CCC1C2C | O=C1C2C=CC1N2 | 123.155 | 34.103 | 0.198 | 2 | 0 |
119,498 | 3.19183 | 1.25124 | 1.07382 | 1.5557 | 78.64 | -0.2202 | 0.0587 | 0.2789 | 1,192.4944 | 0.17021 | -403.04262 | -403.033992 | -403.033048 | -403.076592 | 32.632 | COCC12CC1C1CN21 | COCC12CC1C1CN12 | false | CCCC12CC1C1CC12 | C1C2C1N1CC21 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
35,121 | 2.42983 | 1.44376 | 1.22668 | 4.0909 | 82.18 | -0.2591 | -0.0064 | 0.2527 | 1,103.5149 | 0.149698 | -364.830711 | -364.822616 | -364.821672 | -364.86386 | 30.686 | N#CC1C=CCCC=C1 | N#CC1C=CCCC=C1 | true | CCC1CCCCCC1 | C1=CCCC=CC1 | 119.167 | 36.617 | 2.03238 | 1 | 0 |
33,866 | 4.32358 | 1.28647 | 1.15372 | 4.4257 | 72.81 | -0.2816 | 0.0023 | 0.2839 | 1,051.8303 | 0.125766 | -400.73737 | -400.73035 | -400.729406 | -400.768701 | 27.853 | N#CC12CC3CC3C1O2 | N#CC12CC3CC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2CC2C2OC12 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
40,470 | 3.75509 | 1.31841 | 1.19826 | 1.49 | 75.69 | -0.2359 | 0.0544 | 0.2903 | 1,078.3632 | 0.148032 | -401.813725 | -401.806502 | -401.805558 | -401.845745 | 28.796 | C1CC1C12NC3C1OC23 | C1CC1C12NC3C1OC32 | false | C1CC1C12CC3C1CC32 | C1CC1C12NC3C1OC32 | 123.155 | 31.0397 | -0.112 | 2 | 1 |
99,371 | 7.7438 | 0.51711 | 0.49058 | 1.9213 | 79.26 | -0.2552 | -0.0198 | 0.2354 | 2,209.9197 | 0.167541 | -440.306509 | -440.295452 | -440.294508 | -440.345692 | 36.454 | CCC(=O)CCOC=N | CCC(=O)CCOC=N | true | CCCCCC(C)CC | 129.159 | 34.6507 | 0.97927 | 3 | 1 | |
10,636 | 2.5414 | 1.92891 | 1.37578 | 4.5923 | 69.79 | -0.2478 | 0.0224 | 0.2702 | 956.4035 | 0.141929 | -360.012074 | -360.003368 | -360.002424 | -360.045062 | 31.397 | CN1CC1(CN)C#N | CN1CC1(C#N)CN | false | CCC1(CC)CC1C | C1CN1 | 111.148 | 30.0284 | -0.84712 | 3 | 1 |
30,746 | 3.13135 | 1.25558 | 0.91872 | 0.5737 | 76.71 | -0.1778 | 0.0473 | 0.2251 | 1,267.3324 | 0.146565 | -439.101752 | -439.092028 | -439.091084 | -439.137038 | 34.632 | COC1=C(C)C(N)=CO1 | COc1occ(N)c1C | false | CCC1CCC(C)C1C | c1ccoc1 | 127.143 | 34.4094 | 1.17882 | 3 | 1 |
133,115 | 2.63419 | 1.59313 | 0.99951 | 2.2099 | 73.66 | -0.2153 | -0.0328 | 0.1826 | 1,116.0191 | 0.113592 | -458.147628 | -458.139633 | -458.138689 | -458.180647 | 28.894 | CNC1=NC=CN=C1F | CNc1nccnc1F | false | CCC1CCCCC1C | c1cnccn1 | 127.122 | 31.5367 | 0.6574 | 3 | 1 |
56,286 | 6.81786 | 0.50363 | 0.47512 | 3.6565 | 78.16 | -0.2494 | -0.0208 | 0.2285 | 2,201.9571 | 0.156871 | -419.229186 | -419.218569 | -419.217625 | -419.266866 | 35.672 | CC(=O)CCNCC#N | CC(=O)CCNCC#N | true | CCCCCCC(C)C | 126.159 | 33.7807 | 0.07868 | 3 | 1 | |
124,216 | 4.90433 | 0.98193 | 0.82232 | 2.8646 | 74.33 | -0.2266 | -0.0063 | 0.2203 | 1,341.3837 | 0.125252 | -434.073135 | -434.06485 | -434.063906 | -434.106896 | 30.099 | CC(=N)NC1=NOC=C1 | CC(=N)Nc1ccon1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 125.131 | 33.5264 | 1.08367 | 3 | 2 |
40,190 | 3.37825 | 1.42231 | 1.19686 | 2.4468 | 74.25 | -0.2284 | 0.0791 | 0.3076 | 1,073.1307 | 0.160417 | -422.986458 | -422.978916 | -422.977972 | -423.018512 | 30.125 | C1OC11COC2CC2C1 | C1C2CC3(COC12)CO3 | false | C1CC2(CC2)CC2CC12 | C1C2CC3(COC12)CO3 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
9,462 | 3.03408 | 1.81296 | 1.68522 | 2.92 | 51.59 | -0.2951 | -0.0452 | 0.2499 | 797.8837 | 0.0711 | -434.551438 | -434.544189 | -434.543245 | -434.583202 | 25.118 | OC1(COC1=O)C#N | N#CC1(O)COC1=O | false | CCC1(C)CCC1C | O=C1CCO1 | 113.072 | 21.5218 | -1.20212 | 4 | 1 |
38,824 | 2.98022 | 1.71518 | 1.21382 | 1.8109 | 79.66 | -0.2408 | 0.0241 | 0.2648 | 1,033.8495 | 0.161156 | -385.868553 | -385.86135 | -385.860406 | -385.900214 | 29.234 | C1C2OC22CC=CCC12 | C1=CCC23OC2CC3C1 | false | C1CCC23CC2CC3C1 | C1=CCC23OC2CC3C1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
45,347 | 2.5369 | 1.79111 | 1.18583 | 5.5176 | 65.76 | -0.2606 | -0.0445 | 0.2161 | 996.3024 | 0.113237 | -457.811893 | -457.8047 | -457.803756 | -457.844238 | 26.897 | O=C1CC2COC(=O)C12 | O=C1CC2COC(=O)C12 | true | CC1CCC2CC(C)C12 | O=C1CC2COC(=O)C12 | 126.111 | 27.563 | -0.2516 | 3 | 0 |
91,335 | 2.74085 | 1.59527 | 1.23953 | 1.3633 | 78.55 | -0.2396 | 0.0884 | 0.3281 | 1,099.6126 | 0.182416 | -424.223143 | -424.214845 | -424.213901 | -424.255316 | 33.585 | CC1OC2CC(C)(C2)O1 | CC1OC2CC(C)(C2)O1 | true | CC1CC2CC(C)(C1)C2 | C1OC2CC(C2)O1 | 128.171 | 33.059 | 1.3003 | 2 | 0 |
30,336 | 3.12302 | 1.66659 | 1.1819 | 1.1015 | 63.04 | -0.2238 | -0.0162 | 0.2076 | 975.7924 | 0.103059 | -473.824768 | -473.817896 | -473.816951 | -473.856376 | 25.956 | OC1COC2=C1OC=N2 | OC1COc2ncoc21 | false | CC1CCC2CCCC12 | c1nc2c(o1)CCO2 | 127.099 | 26.9578 | 0.1004 | 4 | 1 |
133,651 | 2.57501 | 1.24399 | 1.03441 | 1.2649 | 51.67 | -0.2848 | -0.0676 | 0.2172 | 1,126.8002 | 0.094469 | -605.336844 | -605.32763 | -605.326685 | -605.371928 | 32.103 | CC(O)C(=O)C(F)(F)F | CC(O)C(=O)C(F)(F)F | true | CC(C)C(C)C(C)(C)C | 142.076 | 22.7428 | 0.4986 | 2 | 1 | |
6,889 | 3.20076 | 1.46503 | 1.35558 | 1.1825 | 64.13 | -0.2359 | 0.0559 | 0.2918 | 995.586 | 0.151767 | -422.048248 | -422.039263 | -422.038319 | -422.081183 | 33.722 | CC1(O)C(O)C1CO | CC1(O)C(O)C1CO | true | CCC1C(C)C1(C)C | C1CC1 | 118.132 | 27.2064 | -1.2796 | 3 | 3 |
16,485 | 2.82795 | 2.5536 | 1.76447 | 1.306 | 71.28 | -0.2405 | 0.08 | 0.3205 | 816.0761 | 0.154254 | -347.757943 | -347.750719 | -347.749774 | -347.788803 | 28.755 | CC12C3CC(C13)C2O | CC12C(O)C3CC1C32 | false | CC1C2CC3C2C13C | C1C2CC3C1C23 | 110.156 | 29.2008 | 0.6331 | 1 | 1 |
36,837 | 4.12785 | 1.00853 | 0.96595 | 1.6962 | 82.9 | -0.2299 | 0.0947 | 0.3246 | 1,321.2965 | 0.182516 | -387.010751 | -387.00248 | -387.001535 | -387.044383 | 32.352 | C(C1CC1)C12CC(C1)O2 | C1CC1CC12CC(C1)O2 | false | C1CC1CC12CC(C1)C2 | C1CC1CC12CC(C1)O2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
82,035 | 2.27698 | 1.43987 | 1.3697 | 3.3092 | 78.65 | -0.2368 | -0.0286 | 0.2082 | 1,099.784 | 0.169174 | -403.112918 | -403.10377 | -403.102826 | -403.146615 | 34.398 | CC1N2CC2C1(C)C=O | CC1N2CC2C1(C)C=O | true | CCC1(C)C(C)C2CC21 | C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
286 | 4.85146 | 3.44622 | 2.14957 | 5.0933 | 45.76 | -0.251 | 0.0174 | 0.2683 | 578.6969 | 0.108391 | -323.665247 | -323.658667 | -323.657723 | -323.695493 | 23.344 | CC([NH3+])C([O-])=O | CC([NH3+])C(=O)[O-] | false | CC(C)C(C)C | 89.094 | 17.3571 | -2.6333 | 2 | 1 | |
101,442 | 2.64981 | 1.08807 | 0.86145 | 2.9484 | 81.66 | -0.2415 | 0.0596 | 0.3011 | 1,433.7047 | 0.204904 | -425.418815 | -425.408694 | -425.40775 | -425.454678 | 37.999 | CCC(O)C1CCC1O | CCC(O)C1CCC1O | true | CCC(C)C1CCC1C | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
88,572 | 3.29442 | 1.00559 | 0.96354 | 1.305 | 89.96 | -0.2165 | 0.026 | 0.2425 | 1,375.4162 | 0.195602 | -367.207394 | -367.198381 | -367.197437 | -367.24166 | 34.122 | CC1NC1C1=CCCC1 | CC1NC1C1=CCCC1 | true | CC1CC1C1CCCC1 | C1=C(C2CN2)CCC1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
21,707 | 8.4136 | 1.24113 | 1.08158 | 5.273 | 64.72 | -0.237 | -0.0401 | 0.1969 | 1,004.4081 | 0.085232 | -410.851224 | -410.844145 | -410.843201 | -410.883627 | 24.242 | NC=NC1=NC=NO1 | NC=Nc1ncno1 | false | CCCC1CCCC1 | c1ncon1 | 112.092 | 26.6374 | -0.3119 | 4 | 1 |
91,598 | 2.12613 | 2.04006 | 1.44077 | 3.7716 | 77.47 | -0.2319 | 0.0319 | 0.2638 | 998.1148 | 0.174426 | -403.207641 | -403.200078 | -403.199134 | -403.239341 | 30.796 | CC1CC2CC1C(=O)N2 | CC1CC2CC1C(=O)N2 | true | CC1CC2CC(C)C1C2 | O=C1NC2CCC1C2 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
123,081 | 7.6267 | 0.41975 | 0.40289 | 0.5083 | 86.82 | -0.2433 | 0.039 | 0.2823 | 2,706.9178 | 0.178347 | -424.174552 | -424.162731 | -424.161787 | -424.215502 | 38.203 | COCCOCC#CC | CC#CCOCCOC | false | CCCCCCCCC | 128.171 | 36.145 | 0.6727 | 2 | 0 | |
96,480 | 2.26628 | 1.51075 | 1.00227 | 1.0039 | 88.28 | -0.2266 | 0.0179 | 0.2445 | 1,277.3785 | 0.206317 | -388.302179 | -388.292956 | -388.292012 | -388.335734 | 36.123 | CC1OCCCC=C1C | CC1=CCCCOC1C | false | CC1CCCCCC1C | C1=CCOCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
111,001 | 2.37371 | 1.3791 | 1.08589 | 0.1435 | 92.42 | -0.2732 | 0.0854 | 0.3585 | 1,285.8559 | 0.230461 | -352.361982 | -352.352866 | -352.351922 | -352.395321 | 36.578 | CCC1C2CC1(C)CC2 | CCC1C2CCC1(C)C2 | false | CCC1C2CCC1(C)C2 | C1CC2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
125,787 | 3.36194 | 1.56883 | 1.08401 | 3.7097 | 78.03 | -0.2214 | -0.0331 | 0.1883 | 1,072.1285 | 0.125673 | -400.757441 | -400.750234 | -400.74929 | -400.789024 | 27.873 | CC1=NOC2=C1CC=C2 | Cc1noc2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cc2oncc2C1 | 121.139 | 33.978 | 1.55232 | 2 | 0 |
68,802 | 2.95448 | 1.26377 | 1.07611 | 3.4723 | 77.12 | -0.2635 | 0.0284 | 0.2919 | 1,166.488 | 0.14668 | -401.939843 | -401.930973 | -401.930029 | -401.973135 | 33.441 | CC12CC1(O)C(C2)C#N | CC12CC(C#N)C1(O)C2 | false | CCC1CC2(C)CC12C | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
21,203 | 7.00043 | 1.31462 | 1.11615 | 4.1884 | 60.02 | -0.2021 | 0.0461 | 0.2482 | 1,007.9591 | 0.109035 | -412.078984 | -412.07124 | -412.070296 | -412.111129 | 27.542 | CNC1=NNC(=O)N1 | CNc1n[nH]c(=O)[nH]1 | false | CCC1CCC(C)C1 | O=c1[nH]cn[nH]1 | 114.108 | 28.7551 | -0.8603 | 3 | 3 |
30,250 | 2.71888 | 1.5352 | 1.03846 | 2.4482 | 76.78 | -0.2177 | 0.0277 | 0.2455 | 1,133.5278 | 0.13722 | -418.009548 | -418.00135 | -418.000406 | -418.042795 | 30.109 | CC1=C2C(O)CN2C=N1 | Cc1ncn2c1C(O)C2 | false | CC1CCC2CC(C)C12 | c1ncn2c1CC2 | 124.143 | 31.9238 | 0.23852 | 3 | 1 |
28,939 | 2.95519 | 1.29032 | 1.02221 | 3.473 | 74.98 | -0.2297 | -0.0011 | 0.2286 | 1,154.2535 | 0.125641 | -396.976573 | -396.968245 | -396.967301 | -397.010287 | 29.752 | CC1=CN=CN1CC#N | Cc1cncn1CC#N | false | CCCC1CCCC1C | c1c[nH]cn1 | 121.143 | 32.577 | 0.7151 | 3 | 0 |
5,026 | 3.47421 | 2.34748 | 1.4026 | 5.177 | 70.44 | -0.1852 | -0.0011 | 0.1841 | 823.8058 | 0.110996 | -374.941578 | -374.934875 | -374.933931 | -374.972078 | 26.39 | NC1=CNC=NC1=N | N=c1nc[nH]cc1N | false | CC1CCCCC1C | N=c1cc[nH]cn1 | 110.12 | 28.8548 | -0.52863 | 3 | 3 |
131,146 | 3.70308 | 1.26704 | 1.03089 | 2.6181 | 74.71 | -0.2264 | 0.0199 | 0.2463 | 1,145.7939 | 0.137442 | -418.011094 | -418.003204 | -418.00226 | -418.043838 | 30.585 | OC1(CC1)C1=NNC=C1 | OC1(c2cc[nH]n2)CC1 | false | CC1(C2CCCC2)CC1 | c1cc(C2CC2)n[nH]1 | 124.143 | 31.7185 | 0.3911 | 2 | 2 |
52,458 | 11.84365 | 0.40297 | 0.39997 | 0.5736 | 75.93 | -0.2581 | -0.0335 | 0.2247 | 2,559.9752 | 0.154759 | -460.166238 | -460.155488 | -460.154544 | -460.204851 | 34.835 | O=CCCOCCC=O | O=CCCOCCC=O | true | CCCCCCCCC | 130.143 | 32.181 | 0.181 | 3 | 0 | |
86,762 | 3.7016 | 0.9516 | 0.81384 | 2.9524 | 82.25 | -0.2354 | -0.019 | 0.2165 | 1,434.7645 | 0.156485 | -385.87007 | -385.860378 | -385.859434 | -385.905258 | 35.158 | CC1CC(CC#C)C1=O | C#CCC1CC(C)C1=O | false | CCCC1CC(C)C1C | O=C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
60,720 | 3.33739 | 1.12141 | 0.86376 | 2.4775 | 75.86 | -0.2495 | -0.0471 | 0.2024 | 1,299.8677 | 0.136496 | -451.360647 | -451.351208 | -451.350264 | -451.395481 | 33.996 | CN(C=N)C(=O)C(N)=N | CN(C=N)C(=O)C(=N)N | false | CCC(C)C(C)C(C)C | 128.135 | 33.4678 | -1.01216 | 3 | 3 | |
108,726 | 3.38127 | 1.17297 | 0.97482 | 5.0724 | 79.87 | -0.2462 | -0.047 | 0.1992 | 1,243.4823 | 0.148237 | -401.967251 | -401.959052 | -401.958108 | -402.000576 | 30.711 | CCC1=CC(=O)N2CC12 | CCC1=CC(=O)N2CC12 | true | CCC1CC(C)C2CC12 | O=C1C=CC2CN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
77,914 | 2.19391 | 1.42141 | 1.38627 | 2.0047 | 76.18 | -0.2346 | 0.0083 | 0.2429 | 1,100.0201 | 0.15686 | -422.986034 | -422.976269 | -422.975324 | -423.021365 | 34.995 | CC1C2C(C)C1(O)C2=O | CC1C2C(=O)C1(O)C2C | false | CC1C2C(C)C1(C)C2C | O=C1C2CC1C2 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
75,147 | 3.10464 | 1.06827 | 1.0313 | 0.8538 | 90.88 | -0.232 | 0.0288 | 0.2608 | 1,308.6751 | 0.180803 | -349.948007 | -349.938468 | -349.937524 | -349.981828 | 36.858 | CC1=CCC(C)(C1)C#C | C#CC1(C)CC=C(C)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
4,136 | 5.4415 | 1.3026 | 1.26087 | 0.3516 | 70.3 | -0.2309 | 0.0224 | 0.2533 | 1,002.9025 | 0.130468 | -379.795581 | -379.788129 | -379.787185 | -379.8271 | 28.317 | CC1C2NC1C2=NO | CC1C2NC1C2=NO | true | CCC1C2CC1C2C | N=C1C2CC1N2 | 112.132 | 29.0972 | -0.1933 | 3 | 2 |
4,556 | 4.04471 | 1.76448 | 1.24778 | 4.644 | 64.83 | -0.2058 | 0.0275 | 0.2333 | 948.555 | 0.118725 | -399.864264 | -399.856445 | -399.8555 | -399.89645 | 27.788 | CN1C=C(C)OC1=O | Cc1cn(C)c(=O)o1 | false | CC1CC(C)C(C)C1 | O=c1[nH]cco1 | 113.116 | 28.686 | 0.28672 | 3 | 0 |
9,175 | 8.64384 | 0.8137 | 0.75067 | 2.987 | 74.13 | -0.2356 | 0.0138 | 0.2495 | 1,509.6544 | 0.140977 | -397.225373 | -397.215536 | -397.214592 | -397.261505 | 32.578 | CNC(=O)NC=NC | CN=CNC(=O)NC | false | CCCCC(C)CC | 115.136 | 32.0074 | -0.4265 | 2 | 2 | |
43,098 | 3.11735 | 1.92696 | 1.68019 | 2.8789 | 73.48 | -0.2291 | -0.0097 | 0.2194 | 863.6456 | 0.15239 | -401.93577 | -401.929807 | -401.928863 | -401.96582 | 25.914 | O=C1C2CN3CC2CC13 | O=C1C2CN3CC2CC13 | true | CC1C2CC3CC2CC31 | O=C1C2CN3CC2CC13 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
126,201 | 1.85234 | 1.79923 | 0.9788 | 4.8488 | 77.47 | -0.2554 | -0.0173 | 0.2381 | 1,180.0771 | 0.126459 | -396.980555 | -396.97215 | -396.971206 | -397.016436 | 29.881 | CCC1=C(C=NN1)C#N | CCc1[nH]ncc1C#N | false | CCC1CCCC1CC | c1cn[nH]c1 | 121.143 | 32.6807 | 0.84378 | 2 | 1 |
113,575 | 4.43373 | 0.94916 | 0.86595 | 2.4349 | 78.38 | -0.243 | 0.0068 | 0.2498 | 1,362.8811 | 0.159178 | -423.016028 | -423.007346 | -423.006402 | -423.050335 | 32.291 | OCC1OC11CCC=C1 | OCC1OC12C=CCC2 | false | CCC1CC12CCCC2 | C1=CC2(CC1)CO2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
118,490 | 2.16244 | 0.97088 | 0.70807 | 1.7329 | 89.17 | -0.2522 | 0.0866 | 0.3388 | 1,685.8726 | 0.227999 | -389.480107 | -389.469228 | -389.468284 | -389.51644 | 40.069 | CCCC(CO)C1CC1 | CCCC(CO)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
34,220 | 3.86095 | 1.3805 | 1.35695 | 3.8324 | 76.26 | -0.2592 | 0.0317 | 0.2909 | 985.7509 | 0.14055 | -380.880001 | -380.873539 | -380.872595 | -380.910766 | 26.552 | N#CC12CN3CC1C2C3 | N#CC12CN3CC1C2C3 | true | CCC12CC3CC1C2C3 | C1C2C3CN1CC23 | 120.155 | 31.466 | 0.07158 | 2 | 0 |
17,575 | 3.41278 | 2.3965 | 1.92592 | 1.5959 | 66.81 | -0.2268 | 0.0769 | 0.3036 | 752.0708 | 0.144602 | -363.804608 | -363.798468 | -363.797524 | -363.8343 | 26.296 | OC12CC(C1)C1NC21 | OC12CC(C1)C1NC12 | false | CC12CC(C1)C1CC12 | C1C2CC1C1NC21 | 111.144 | 28.3855 | -0.5185 | 2 | 2 |
7,855 | 4.55101 | 1.13969 | 1.00838 | 3.7315 | 69.27 | -0.2302 | 0.0417 | 0.2719 | 1,183.6485 | 0.153142 | -381.12773 | -381.118877 | -381.117933 | -381.161754 | 32.003 | CC1CN1CC(N)=O | CC1CN1CC(N)=O | true | CC(C)CC1CC1C | C1CN1 | 114.148 | 30.2294 | -0.8242 | 2 | 1 |
74,169 | 2.90111 | 1.28431 | 0.94375 | 4.0833 | 75.43 | -0.2394 | -0.0342 | 0.2052 | 1,173.6137 | 0.113844 | -416.868634 | -416.860533 | -416.859589 | -416.901656 | 30.228 | NC1=CC(=O)CC1C#N | N#CC1CC(=O)C=C1N | false | CCC1CC(C)CC1C | O=C1C=CCC1 | 122.127 | 30.9974 | -0.05842 | 3 | 1 |
73,201 | 2.38626 | 1.57057 | 1.40483 | 3.823 | 68.43 | -0.2461 | -0.0312 | 0.2149 | 1,004.8339 | 0.134007 | -458.927837 | -458.919522 | -458.918578 | -458.961139 | 30.89 | OC12CCC1OC2C=O | O=CC1OC2CCC12O | false | CCC1CC2CCC12C | C1CC2OCC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
122,547 | 3.38056 | 0.67509 | 0.61738 | 1.8189 | 79.94 | -0.2206 | 0.0688 | 0.2894 | 1,850.7231 | 0.192767 | -441.434507 | -441.423918 | -441.422973 | -441.471136 | 37.713 | OCCCN1CC1CO | OCCCN1CC1CO | true | CCCCC1CC1CC | C1CN1 | 131.175 | 34.1496 | -0.9547 | 3 | 2 |
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