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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
14,361 | 4.34504 | 2.22735 | 1.92679 | 2.1537 | 73.18 | -0.2167 | 0.004 | 0.2207 | 747.8848 | 0.145117 | -326.623791 | -326.618098 | -326.617154 | -326.653107 | 24.416 | C1N2CC11CC=CC21 | C1=CC2N3CC2(C1)C3 | false | C1CC2C3CC2(C1)C3 | C1=CC2N3CC2(C1)C3 | 107.156 | 31.551 | 0.6305 | 1 | 0 |
106,577 | 2.56883 | 1.39757 | 1.22245 | 0.2203 | 89.86 | -0.2207 | 0.0157 | 0.2364 | 1,189.9815 | 0.206131 | -351.133371 | -351.124524 | -351.12358 | -351.166424 | 35.425 | CCC12CC(C=C1)C2C | CCC12C=CC(C1)C2C | false | CCC12CCC(C1)C2C | C1=CC2CC1C2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
127,391 | 4.00871 | 1.14542 | 1.07178 | 2.1723 | 68.27 | -0.2522 | -0.0764 | 0.1758 | 1,127.3999 | 0.112154 | -450.033984 | -450.026358 | -450.025414 | -450.066845 | 27.712 | CN1CC1C1=NON=N1 | CN1CC1c1nnon1 | false | CC1CC1C1CCCC1 | C1NC1c1nnon1 | 126.119 | 27.464 | -0.5489 | 5 | 0 |
62,298 | 3.39621 | 1.45801 | 1.17278 | 1.6115 | 77.57 | -0.2343 | 0.0425 | 0.2768 | 1,050.557 | 0.133712 | -384.557954 | -384.550165 | -384.549221 | -384.58988 | 30.979 | CC1(C#C)C2C3OC2C13 | C#CC1(C)C2C3OC2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3OC2C13 | 120.151 | 32.581 | 0.6529 | 1 | 0 |
12,126 | 3.73026 | 1.70752 | 1.6749 | 1.0064 | 71.55 | -0.2049 | 0.0815 | 0.2864 | 884.9915 | 0.152633 | -347.731288 | -347.723728 | -347.722783 | -347.762368 | 30.446 | CC12CC1C1(O)CC21 | CC12CC1C1(O)CC21 | true | CC12CC1C1(C)CC21 | C1C2C1C1CC21 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
114,575 | 2.64656 | 1.27327 | 0.99932 | 4.8812 | 74.89 | -0.2348 | -0.0031 | 0.2318 | 1,214.6572 | 0.135539 | -417.965382 | -417.956811 | -417.955866 | -417.998906 | 31.421 | CNC1CC2OC12C#N | CNC1CC2OC12C#N | true | CCC1CC2CC12CC | C1CC2OC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
116,193 | 2.1432 | 1.35902 | 1.05689 | 1.3566 | 88.35 | -0.2398 | 0.075 | 0.3148 | 1,322.792 | 0.228227 | -389.514464 | -389.504057 | -389.503113 | -389.549755 | 39.134 | CCC1OCCC1(C)C | CCC1OCCC1(C)C | true | CCC1CCCC1(C)C | C1CCOC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
100,869 | 2.24592 | 1.1123 | 0.78871 | 1.3811 | 88.48 | -0.2476 | 0.0588 | 0.3064 | 1,534.6921 | 0.201726 | -388.25388 | -388.242378 | -388.241434 | -388.290867 | 41.189 | CCC(C#C)C(C)OC | C#CC(CC)C(C)OC | false | CCC(C)C(CC)CC | 126.199 | 39.085 | 1.6807 | 1 | 0 | |
34,712 | 3.13148 | 1.6607 | 1.47348 | 4.2405 | 75.77 | -0.2401 | -0.0034 | 0.2367 | 921.0933 | 0.126812 | -363.596445 | -363.589872 | -363.588928 | -363.627364 | 26.668 | N#CC1C2C3C=CC1C23 | N#CC1C2C=CC3C1C23 | false | CCC1C2CCC3C1C23 | C1=CC2C3CC1C23 | 117.151 | 32.203 | 1.18798 | 1 | 0 |
72,071 | 2.89027 | 1.68549 | 1.3918 | 2.1713 | 66.8 | -0.2386 | -0.0402 | 0.1984 | 930.2365 | 0.111286 | -457.695173 | -457.687841 | -457.686897 | -457.726911 | 28.277 | OC12CC3OC1C23C=O | O=CC12C3CC1(O)C2O3 | false | CCC12C3CC1C2(C)C3 | C1C2OC3C1C23 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
15,730 | 6.85223 | 1.03444 | 0.97206 | 2.8762 | 72.22 | -0.2475 | -0.015 | 0.2325 | 1,197.4753 | 0.12814 | -346.576368 | -346.567945 | -346.567001 | -346.610013 | 30.236 | O=C(CC#C)C1CC1 | C#CCC(=O)C1CC1 | false | CCCC(C)C1CC1 | C1CC1 | 108.14 | 31.181 | 0.9888 | 1 | 0 |
64,488 | 2.47547 | 1.54087 | 1.22726 | 2.5367 | 73.85 | -0.2557 | 0.0694 | 0.3251 | 1,108.8318 | 0.183112 | -461.363747 | -461.35488 | -461.353936 | -461.396738 | 34.599 | CC1(O)CCOCOC1 | CC1(O)CCOCOC1 | true | CC1(C)CCCCCC1 | C1CCOCOC1 | 132.159 | 32.0118 | 0.1318 | 3 | 1 |
108,533 | 2.70979 | 1.69202 | 1.27487 | 1.2362 | 81.94 | -0.2329 | 0.0956 | 0.3285 | 1,072.6987 | 0.183971 | -387.055953 | -387.048202 | -387.047258 | -387.088067 | 31.318 | CCC12OCC3C1CC23 | CCC12OCC3C1CC32 | false | CCC12CCC3C1CC32 | C1OC2C3CC2C13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
116,622 | 4.38891 | 0.98716 | 0.87583 | 3.5249 | 80.16 | -0.2434 | 0.0304 | 0.2737 | 1,382.3103 | 0.15991 | -419.195106 | -419.186587 | -419.185643 | -419.229328 | 31.313 | CCN=C1OCC2CN12 | CCN=C1OCC2CN12 | true | CCCC1CCC2CC12 | N=C1OCC2CN12 | 126.159 | 34.422 | 0.0767 | 2 | 0 |
59,827 | 3.72343 | 0.84281 | 0.71491 | 13.0411 | 83.92 | -0.2119 | -0.0249 | 0.187 | 1,548.1462 | 0.139657 | -438.981629 | -438.97269 | -438.971745 | -439.014675 | 34.715 | C[NH+](C)CC#CC([O-])=O | C[NH+](C)CC#CC(=O)[O-] | false | CC(C)CCCC(C)C | 127.143 | 30.4607 | -3.1158 | 2 | 1 | |
93,169 | 1.97261 | 1.75596 | 1.29412 | 1.4192 | 85.63 | -0.2331 | 0.0138 | 0.2469 | 1,108.7133 | 0.184451 | -387.087486 | -387.078945 | -387.078001 | -387.120308 | 33.729 | OC1CC=CCCC=C1 | OC1C=CCCC=CC1 | false | CC1CCCCCCC1 | C1=CCCC=CCC1 | 124.183 | 38.1378 | 1.6436 | 1 | 1 |
7,208 | 4.45635 | 1.14249 | 0.91454 | 0.727 | 66.27 | -0.2443 | -0.0814 | 0.1628 | 1,206.0237 | 0.093048 | -398.62237 | -398.613324 | -398.61238 | -398.658847 | 29.833 | CC#CC(=O)C(N)=O | CC#CC(=O)C(N)=O | true | CCCC(C)C(C)C | 111.1 | 27.6514 | -0.9359 | 2 | 1 | |
59,488 | 2.40515 | 1.15768 | 0.85604 | 4.3853 | 83.51 | -0.2485 | 0.0236 | 0.2721 | 1,393.6383 | 0.181104 | -383.255614 | -383.245642 | -383.244698 | -383.290808 | 36.491 | CC(C)C1CN1CC#N | CC(C)C1CN1CC#N | true | CCCC1CC1C(C)C | C1CN1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
7,070 | 2.47144 | 1.58661 | 1.08611 | 5.6112 | 66.23 | -0.2618 | 0.0187 | 0.2805 | 1,084.4153 | 0.129528 | -379.96706 | -379.958086 | -379.957142 | -380.002489 | 30.648 | CC(CC#N)NC=O | CC(CC#N)NC=O | true | CCCC(C)CCC | 112.132 | 28.8917 | 0.03458 | 2 | 1 | |
4,377 | 3.89359 | 1.85322 | 1.2556 | 4.5157 | 63.76 | -0.2218 | -0.017 | 0.2049 | 880.9753 | 0.097148 | -398.654682 | -398.648168 | -398.647224 | -398.68506 | 25.382 | OC1=CC(O)=CN=C1 | Oc1cncc(O)c1 | false | CC1CCCC(C)C1 | c1ccncc1 | 111.1 | 27.5666 | 0.4928 | 3 | 2 |
34,991 | 2.64115 | 1.62949 | 1.40457 | 4.2725 | 78.35 | -0.2612 | 0.025 | 0.2862 | 993.0246 | 0.150384 | -364.805762 | -364.798546 | -364.797601 | -364.837362 | 28.964 | N#CC1C2CC3CC3C12 | N#CC1C2CC3CC3C12 | true | CCC1C2CC3CC3C12 | C1C2CC2C2CC12 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
127,447 | 3.99431 | 1.10613 | 0.87265 | 3.9691 | 83.65 | -0.2098 | 0.0044 | 0.2142 | 1,281.4475 | 0.124437 | -396.917275 | -396.908355 | -396.907411 | -396.950826 | 32.718 | CN1N=C(C=C1N)C#C | C#Cc1cc(N)n(C)n1 | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 121.143 | 35.5554 | -0.0164 | 3 | 1 |
123,952 | 3.578 | 1.67528 | 1.17773 | 2.015 | 66.87 | -0.206 | 0.0267 | 0.2327 | 976.389 | 0.116339 | -453.949986 | -453.943304 | -453.94236 | -453.980976 | 26.256 | C1COC2=NNC=C2O1 | c1[nH]nc2c1OCCO2 | false | C1CCC2CCCC2C1 | c1[nH]nc2c1OCCO2 | 126.115 | 29.5777 | 0.1809 | 3 | 1 |
82,113 | 3.24395 | 1.15831 | 0.98426 | 3.1691 | 78.43 | -0.2448 | 0.0321 | 0.2768 | 1,223.7888 | 0.159769 | -382.040655 | -382.032021 | -382.031077 | -382.074237 | 32.352 | CC1C(CC#N)C2CN12 | CC1C(CC#N)C2CN12 | true | CCCC1C(C)C2CC12 | C1CN2CC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
68,858 | 2.38409 | 1.80203 | 1.35975 | 0.4913 | 81.83 | -0.2266 | 0.0834 | 0.31 | 1,049.8119 | 0.183899 | -383.243942 | -383.235584 | -383.23464 | -383.276135 | 33.652 | CC12CC3NC3C1(C)N2 | CC12CC3NC3C1(C)N2 | true | CC12CC3CC3C1(C)C2 | C1C2NC2C2NC12 | 124.187 | 35.2744 | -0.1489 | 2 | 2 |
18,883 | 3.29392 | 2.66646 | 2.46584 | 1.7831 | 69.04 | -0.2318 | 0.088 | 0.3198 | 697.4757 | 0.158557 | -347.812412 | -347.807066 | -347.806122 | -347.841427 | 23.618 | C1C2OC3CC1CC23 | C1C2CC3OC1C3C2 | false | C1C2CC3CC1C3C2 | C1C2CC3OC1C3C2 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
118,851 | 3.98261 | 0.74715 | 0.70443 | 0.4841 | 88.14 | -0.2224 | 0.0831 | 0.3055 | 1,755.8376 | 0.214428 | -405.513844 | -405.502695 | -405.50175 | -405.550539 | 39.909 | CCN1CC1(C)COC | CCN1CC1(C)COC | true | CCCC1(C)CC1CC | C1CN1 | 129.203 | 37.528 | 0.727 | 2 | 0 |
113,588 | 3.86768 | 0.89931 | 0.82383 | 1.4393 | 86.16 | -0.2567 | 0.0766 | 0.3333 | 1,487.3764 | 0.206864 | -388.288179 | -388.278843 | -388.277899 | -388.323152 | 35.441 | OCC1CC11CCCC1 | OCC1CC12CCCC2 | false | CCC1CC12CCCC2 | C1CCC2(C1)CC2 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
63,336 | 2.47578 | 1.48816 | 1.17345 | 1.906 | 73.61 | -0.2565 | -0.0402 | 0.2163 | 1,111.0012 | 0.145507 | -439.137888 | -439.128795 | -439.127851 | -439.172232 | 33.589 | CC1(C)OC(=N)CC1=O | CC1(C)OC(=N)CC1=O | true | CC1CC(C)C(C)(C)C1 | N=C1CC(=O)CO1 | 127.143 | 32.5147 | 0.73167 | 3 | 1 |
126,221 | 3.04833 | 1.19332 | 0.90929 | 3.7378 | 80.16 | -0.2068 | 0.0069 | 0.2137 | 1,324.7826 | 0.15861 | -419.216138 | -419.206408 | -419.205463 | -419.251148 | 34.905 | CCC1=C(N)C(C)=NO1 | CCc1onc(C)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 126.159 | 35.0304 | 1.12762 | 3 | 1 |
44,171 | 5.42282 | 1.02552 | 0.94026 | 2.0365 | 76.88 | -0.2611 | 0.0175 | 0.2786 | 1,218.0297 | 0.124112 | -400.69566 | -400.687891 | -400.686947 | -400.728265 | 29.698 | N=C1OC2C(CC12)C#C | C#CC1CC2C(=N)OC12 | false | CCC1CC2C(C)CC12 | N=C1OC2CCC12 | 121.139 | 33.0297 | 0.63177 | 2 | 1 |
80,846 | 2.03253 | 1.67974 | 1.54173 | 1.6344 | 83.51 | -0.2235 | 0.0122 | 0.2357 | 1,061.3161 | 0.182259 | -387.074148 | -387.065456 | -387.064512 | -387.106701 | 34.772 | CC1=CC2CC1(C)C2O | CC1=CC2CC1(C)C2O | true | CC1CC2CC1(C)C2C | C1=CC2CC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
99,123 | 3.92821 | 0.80741 | 0.71426 | 1.7955 | 76.97 | -0.2457 | 0.0147 | 0.2604 | 1,627.0228 | 0.16933 | -440.29855 | -440.288223 | -440.287279 | -440.33582 | 36.057 | CC1CC1OC(=O)CN | CC1CC1OC(=O)CN | true | CCC(C)CC1CC1C | C1CC1 | 129.159 | 32.7154 | -0.1033 | 3 | 1 |
19,606 | 3.39498 | 2.43272 | 1.84571 | 2.7845 | 64.33 | -0.2134 | 0.0022 | 0.2155 | 746.7792 | 0.118964 | -362.604365 | -362.597909 | -362.596965 | -362.634726 | 25.282 | CN1C2C3C2C(=O)C13 | CN1C2C(=O)C3C2C31 | false | CC1C2C(C)C3C1C23 | O=C1C2NC3C1C23 | 109.128 | 27.326 | -0.5023 | 2 | 0 |
92,418 | 2.32964 | 1.50438 | 1.23209 | 1.3623 | 76.24 | -0.2522 | -0.0345 | 0.2177 | 1,104.1359 | 0.158122 | -423.008129 | -422.999585 | -422.998641 | -423.041526 | 32.017 | CC1OC2CCC12C=O | CC1OC2CCC12C=O | true | CCC12CCC1CC2C | C1CC2OCC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
100,924 | 1.92908 | 1.18775 | 0.81117 | 2.5653 | 75.81 | -0.245 | -0.0234 | 0.2215 | 1,458.6631 | 0.178521 | -461.354575 | -461.3434 | -461.342456 | -461.391696 | 38.655 | COC(C)C(CO)C=O | COC(C)C(C=O)CO | false | CCC(C)C(CC)CC | 132.159 | 33.1108 | -0.1713 | 3 | 1 | |
36,496 | 4.15107 | 1.07436 | 0.93686 | 6.6252 | 72.87 | -0.2579 | 0.042 | 0.2999 | 1,227.2889 | 0.137626 | -417.997315 | -417.989489 | -417.988544 | -418.030298 | 29.161 | N#CCC1OCC2NC12 | N#CCC1OCC2NC21 | false | CCCC1CCC2CC12 | C1OCC2NC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
69,473 | 4.28036 | 0.8619 | 0.81111 | 3.199 | 83.18 | -0.249 | 0.0257 | 0.2747 | 1,484.437 | 0.169941 | -403.120798 | -403.111684 | -403.11074 | -403.155861 | 33.641 | CC12CC1C(C2)OC=N | CC12CC(OC=N)C1C2 | false | CCCC1CC2(C)CC12 | C1CC2CC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
113,250 | 3.90817 | 0.85137 | 0.82841 | 1.1369 | 85.24 | -0.2392 | 0.0514 | 0.2905 | 1,485.7955 | 0.178893 | -387.034071 | -387.02362 | -387.022676 | -387.069529 | 38.26 | COC1CC1(C)CC#C | C#CCC1(C)CC1OC | false | CCCC1(C)CC1CC | C1CC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
69,913 | 2.78202 | 1.75282 | 1.41846 | 1.0338 | 71.32 | -0.2485 | -0.0074 | 0.2411 | 952.8246 | 0.136177 | -421.804323 | -421.797088 | -421.796144 | -421.835779 | 28.94 | CC12OC1C1CC2C1=O | CC12OC1C1CC2C1=O | true | CC1C2CC1C1(C)CC21 | O=C1C2CC1C1OC21 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
101,378 | 3.64424 | 0.99755 | 0.88105 | 2.5776 | 74.35 | -0.244 | 0.0612 | 0.3052 | 1,346.2725 | 0.171085 | -440.224914 | -440.215967 | -440.215023 | -440.258818 | 33.908 | OCC(O)C1CC2CN12 | OCC(O)C1CC2CN21 | false | CCC(C)C1CC2CC21 | C1CN2CC12 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
71,070 | 3.38305 | 1.62451 | 1.29709 | 1.0358 | 82.05 | -0.2244 | -0.0145 | 0.2099 | 1,016.6154 | 0.160018 | -385.814436 | -385.807027 | -385.806083 | -385.845713 | 30.384 | CC12CC3=CCOC1C23 | CC12CC3=CCOC1C32 | false | CC12CC3CCCC1C32 | C1=C2CC3C(OC1)C23 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
123,945 | 3.45815 | 1.58734 | 1.12955 | 0.6696 | 74.1 | -0.2041 | 0.0246 | 0.2287 | 1,041.4733 | 0.140379 | -418.035122 | -418.028228 | -418.027284 | -418.066312 | 27.612 | C1COC2=CNN=C2C1 | c1[nH]nc2c1OCCC2 | false | C1CCC2CCCC2C1 | c1[nH]nc2c1OCCC2 | 124.143 | 32.4037 | 0.7347 | 2 | 1 |
54,939 | 4.88969 | 0.84825 | 0.7798 | 1.8876 | 66.04 | -0.2464 | -0.0449 | 0.2015 | 1,401.4143 | 0.122671 | -475.042163 | -475.033133 | -475.032189 | -475.07746 | 31.525 | NC(=O)C1CC(O1)C=O | NC(=O)C1CC(C=O)O1 | false | CCC1CC(C(C)C)C1 | C1COC1 | 129.115 | 28.5364 | -1.1719 | 3 | 1 |
40,595 | 5.62662 | 0.98901 | 0.97604 | 1.8241 | 80.43 | -0.2587 | 0.0918 | 0.3505 | 1,261.0763 | 0.160116 | -385.784494 | -385.777308 | -385.776364 | -385.816555 | 28.515 | C1OC1C1C2C3CC2C13 | C1OC1C1C2C3CC2C31 | false | C1CC1C1C2C3CC2C31 | C1OC1C1C2C3CC2C31 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
53,521 | 5.57503 | 0.56136 | 0.54535 | 3.1856 | 86.4 | -0.2289 | -0.0262 | 0.2027 | 2,040.1344 | 0.166658 | -403.112966 | -403.101811 | -403.100867 | -403.151649 | 37.437 | CC#CCN(C)CC=O | CC#CCN(C)CC=O | true | CCCCC(C)CCC | 125.171 | 37.011 | 0.1404 | 2 | 0 | |
117,869 | 4.25577 | 0.58599 | 0.52954 | 5.1155 | 88.37 | -0.2749 | -0.0383 | 0.2365 | 2,010.9382 | 0.145525 | -401.930859 | -401.920516 | -401.919572 | -401.96723 | 35.285 | COCC(C)C#CC#N | COCC(C)C#CC#N | true | CCCCC(C)CCC | 123.155 | 34.429 | 0.79588 | 2 | 0 | |
122,707 | 4.34151 | 0.61719 | 0.57216 | 1.5672 | 73.53 | -0.2756 | -0.0037 | 0.2719 | 1,881.6007 | 0.134189 | -455.140487 | -455.130522 | -455.129578 | -455.177523 | 33.619 | OCCOC=NCC#N | N#CCN=COCCO | false | CCCCCCCCC | 128.131 | 32.0098 | -0.45282 | 4 | 1 | |
110,850 | 2.17545 | 1.30907 | 1.14255 | 1.6385 | 79.33 | -0.2445 | 0.0714 | 0.3159 | 1,222.2503 | 0.181202 | -424.189222 | -424.179461 | -424.178517 | -424.223751 | 36.526 | CC12C(CO)C1CC2O | CC12C(O)CC1C2CO | false | CCC1C2CC(C)C12C | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
5,230 | 7.09838 | 1.14263 | 0.99651 | 1.4371 | 71.52 | -0.1787 | 0.0635 | 0.2422 | 1,171.39 | 0.142953 | -363.893269 | -363.885314 | -363.88437 | -363.925972 | 29.253 | CCOC1=CC=CN1 | CCOc1ccc[nH]1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 111.144 | 31.9617 | 1.4134 | 1 | 1 |
24,347 | 3.35827 | 1.46324 | 1.06339 | 1.1959 | 80.61 | -0.2103 | 0.0223 | 0.2326 | 1,123.7011 | 0.16327 | -385.942982 | -385.935879 | -385.934935 | -385.974434 | 28.865 | C1CCC2=COC=C2C1 | c1occ2c1CCCC2 | false | C1CCC2CCCC2C1 | c1occ2c1CCCC2 | 122.167 | 35.35 | 2.1584 | 1 | 0 |
60,570 | 2.8816 | 1.01067 | 0.8602 | 1.4609 | 85.88 | -0.2527 | 0.0735 | 0.3262 | 1,460.2582 | 0.204371 | -388.261937 | -388.251687 | -388.250743 | -388.297736 | 37.993 | CC1CC1C(O)C1CC1 | CC1CC1C(O)C1CC1 | true | CC1CC1C(C)C1CC1 | C1CC1CC1CC1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
61,529 | 3.21442 | 0.96179 | 0.83051 | 2.781 | 77.91 | -0.262 | 0.03 | 0.292 | 1,414.2312 | 0.155651 | -422.967527 | -422.957547 | -422.956602 | -423.002654 | 36.81 | CC1(CC(O)C#C)CO1 | C#CC(O)CC1(C)CO1 | false | CCC(C)CC1(C)CC1 | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
35,680 | 4.91116 | 1.03317 | 0.97218 | 1.5744 | 62.53 | -0.3234 | -0.021 | 0.3024 | 1,150.6319 | 0.089649 | -452.748276 | -452.740486 | -452.739542 | -452.781684 | 27.053 | N#CC1COC(O1)C#N | N#CC1COC(C#N)O1 | false | CCC1CCC(CC)C1 | C1COCO1 | 124.099 | 25.839 | -0.22494 | 4 | 0 |
87,214 | 4.27583 | 0.83572 | 0.77583 | 2.5725 | 79.1 | -0.2577 | 0.0807 | 0.3383 | 1,532.9412 | 0.1796 | -424.19302 | -424.18303 | -424.182086 | -424.228478 | 36.171 | CC1OC1(C)CC1CO1 | CC1OC1(C)CC1CO1 | true | CC1CC1(C)CC1CC1 | C1OC1CC1CO1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
85,474 | 3.17807 | 1.21279 | 0.97224 | 2.8056 | 79.35 | -0.2593 | 0.0223 | 0.2815 | 1,217.5277 | 0.147137 | -401.944203 | -401.935462 | -401.934518 | -401.977628 | 33.098 | CC1OC(=N)CC1C#C | C#CC1CC(=N)OC1C | false | CCC1CC(C)CC1C | N=C1CCCO1 | 123.155 | 35.2137 | 1.02187 | 2 | 1 |
47,713 | 2.45314 | 1.72554 | 1.15326 | 3.1292 | 80.58 | -0.245 | 0.0253 | 0.2703 | 1,103.0092 | 0.173311 | -403.161531 | -403.153535 | -403.152591 | -403.194217 | 31.548 | N=C1OCCCC11CC1 | N=C1OCCCC12CC2 | false | CC1CCCCC12CC2 | N=C1OCCCC12CC2 | 125.171 | 34.5797 | 1.55427 | 2 | 1 |
68,940 | 2.34975 | 1.70009 | 1.21087 | 2.8032 | 69.64 | -0.2464 | -0.0424 | 0.204 | 1,012.8337 | 0.110315 | -457.761452 | -457.753143 | -457.752199 | -457.795003 | 30.471 | OC12CC1(C=O)C(=O)C2 | O=CC12CC1(O)CC2=O | false | CCC12CC1(C)CC2C | O=C1CC2CC12 | 126.111 | 27.6878 | -0.7207 | 3 | 1 |
119,640 | 4.48523 | 1.03068 | 0.98621 | 2.0678 | 78.68 | -0.2237 | 0.0764 | 0.3001 | 1,288.9305 | 0.170742 | -403.072888 | -403.064582 | -403.063637 | -403.106412 | 31.74 | CCOC12CC3C1N3C2 | CCOC12CC3C1N3C2 | true | CCCC12CC3C(C1)C32 | C1C2CN3C1C23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
115,188 | 4.42701 | 0.94903 | 0.81576 | 5.1619 | 79.04 | -0.2613 | -0.0453 | 0.216 | 1,409.3729 | 0.159967 | -423.076904 | -423.068292 | -423.067348 | -423.110526 | 32.046 | CCC1COC(=O)C=C1 | CCC1C=CC(=O)OC1 | false | CCC1CCC(C)CC1 | O=C1C=CCCO1 | 126.155 | 33.88 | 1.1256 | 2 | 0 |
424 | 5.12788 | 3.90547 | 2.45414 | 0.9705 | 46.89 | -0.2575 | -0.0323 | 0.2252 | 525.6219 | 0.094977 | -306.365166 | -306.359174 | -306.35823 | -306.394728 | 20.774 | CC1OCC1=O | CC1OCC1=O | true | CC1CCC1C | O=C1COC1 | 86.09 | 20.421 | -0.0258 | 2 | 0 |
81,929 | 2.2394 | 1.95291 | 1.17302 | 4.0349 | 72.35 | -0.2401 | 0.0074 | 0.2475 | 1,056.981 | 0.147713 | -439.10817 | -439.09973 | -439.098786 | -439.141105 | 31.404 | CC1C2OC2C(=O)N1C | CC1C2OC2C(=O)N1C | true | CC1C(C)C2CC2C1C | O=C1NCC2OC12 | 127.143 | 30.893 | -0.3857 | 2 | 0 |
65,100 | 2.98779 | 1.37154 | 1.27221 | 1.0295 | 74.81 | -0.2351 | 0.0727 | 0.3077 | 1,088.1483 | 0.157722 | -422.96176 | -422.953305 | -422.952361 | -422.994947 | 32.253 | CC1(CO1)C12CC1CO2 | CC1(C23CC2CO3)CO1 | false | CC1(C23CCC2C3)CC1 | C1OC2(C3CO3)CC12 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
88,652 | 4.25596 | 0.85587 | 0.77164 | 4.2484 | 76.87 | -0.2348 | -0.0132 | 0.2216 | 1,463.5083 | 0.157541 | -423.012837 | -423.003929 | -423.002985 | -423.047337 | 33.419 | OC1CC1C1CC(=O)C1 | O=C1CC(C2CC2O)C1 | false | CC1CC(C2CC2C)C1 | O=C1CC(C2CC2)C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
27,641 | 3.22148 | 1.21201 | 0.88554 | 5.4437 | 76.95 | -0.2061 | 0.0104 | 0.2166 | 1,244.2146 | 0.113442 | -416.87399 | -416.8655 | -416.864556 | -416.907088 | 31.15 | CC1=CC(C#N)=C(O)N1 | Cc1cc(C#N)c(O)[nH]1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 122.127 | 31.9095 | 0.9004 | 2 | 2 |
93,775 | 2.41904 | 1.48637 | 1.11882 | 1.4178 | 76.64 | -0.2405 | 0.0213 | 0.2617 | 1,172.1576 | 0.170256 | -440.311136 | -440.301606 | -440.300662 | -440.346067 | 34.976 | CC1N=C(C)OCC1O | CC1=NC(C)C(O)CO1 | false | CC1CCC(C)C(C)C1 | C1=NCCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
121,635 | 2.88981 | 0.90175 | 0.78879 | 2.9218 | 77.76 | -0.2252 | 0.0632 | 0.2884 | 1,544.3512 | 0.181251 | -457.571255 | -457.560081 | -457.559137 | -457.60888 | 38.298 | CN(C)C(=O)NCCO | CN(C)C(=O)NCCO | true | CCCCC(C)C(C)C | 132.163 | 34.1715 | -0.7501 | 2 | 2 | |
31,457 | 5.35728 | 0.86845 | 0.78499 | 6.5855 | 80.78 | -0.2112 | -0.002 | 0.2091 | 1,418.3872 | 0.126428 | -396.976444 | -396.96793 | -396.966986 | -397.010364 | 30.844 | CNC1=CC(=CN1)C#N | CNc1cc(C#N)c[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 121.143 | 35.0544 | 0.92808 | 2 | 2 |
18,579 | 3.74863 | 2.19222 | 1.72605 | 0.9417 | 59.7 | -0.2557 | 0.0082 | 0.2639 | 761.6695 | 0.120782 | -399.794577 | -399.788157 | -399.787213 | -399.825351 | 24.727 | OC1CC2N=COC12 | OC1CC2N=COC12 | true | CC1CC2CCCC12 | C1=NC2CCC2O1 | 113.116 | 27.7768 | -0.4533 | 3 | 1 |
126,096 | 3.17196 | 1.56157 | 1.10992 | 2.9652 | 74.43 | -0.2323 | 0.0128 | 0.2451 | 1,068.9617 | 0.138694 | -418.023466 | -418.015924 | -418.014979 | -418.05581 | 28.646 | CC1OCC2=NNC=C12 | CC1OCc2n[nH]cc21 | false | CC1CCC2CCCC12 | c1[nH]nc2c1COC2 | 124.143 | 31.7917 | 1.0009 | 2 | 1 |
60,623 | 2.72008 | 1.09864 | 0.90145 | 2.5343 | 76.78 | -0.2504 | -0.0224 | 0.2281 | 1,354.4708 | 0.168507 | -440.281811 | -440.271702 | -440.270757 | -440.31746 | 36.471 | CC1NC1C(O)C(C)=O | CC(=O)C(O)C1NC1C | false | CC(C)C(C)C1CC1C | C1CN1 | 129.159 | 33.0735 | -0.7034 | 3 | 2 |
120,200 | 3.47819 | 0.89292 | 0.80411 | 0.8374 | 88.13 | -0.2492 | 0.0902 | 0.3394 | 1,555.6919 | 0.205577 | -388.224773 | -388.215347 | -388.214402 | -388.259568 | 35.289 | COCC1C2CC1C2C | COCC1C2CC1C2C | true | CCCC1C2CC1C2C | C1C2CC1C2 | 126.199 | 36.127 | 1.5348 | 1 | 0 |
91,891 | 2.38739 | 1.65272 | 1.09124 | 3.3525 | 76.55 | -0.2155 | -0.0156 | 0.2 | 1,128.5408 | 0.160816 | -419.191163 | -419.183048 | -419.182104 | -419.223846 | 31.172 | CN1CC2NC2C(=O)C1 | CN1CC(=O)C2NC2C1 | false | CC1CC(C)C2CC2C1 | O=C1CNCC2NC12 | 126.159 | 33.2157 | -1.1587 | 3 | 1 |
58,666 | 1.91111 | 1.53119 | 1.18376 | 3.905 | 76.88 | -0.2549 | 0.0171 | 0.272 | 1,166.5857 | 0.156947 | -419.186278 | -419.176291 | -419.175346 | -419.220929 | 36.311 | CC(O)C1(CN1C)C#N | CC(O)C1(C#N)CN1C | false | CCC1(C(C)C)CC1C | C1CN1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
121,927 | 2.57827 | 0.91661 | 0.71498 | 2.3037 | 83.15 | -0.2556 | 0.0809 | 0.3365 | 1,639.8331 | 0.203919 | -425.404046 | -425.39351 | -425.392566 | -425.440848 | 38.216 | CC(OCCO)C1CC1 | CC(OCCO)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
44,071 | 3.45468 | 1.53447 | 1.42112 | 2.7511 | 65.86 | -0.2438 | -0.0302 | 0.2136 | 923.9057 | 0.111853 | -457.630537 | -457.623884 | -457.62294 | -457.661452 | 26.882 | O=C1CC23COC2C1O3 | O=C1CC23COC2C1O3 | true | CC1CC23CCC2C1C3 | O=C1CC23COC2C1O3 | 126.111 | 26.968 | -0.5044 | 3 | 0 |
68,447 | 2.83114 | 1.69559 | 1.29438 | 2.2207 | 79 | -0.2397 | 0.034 | 0.2736 | 1,032.2895 | 0.172782 | -403.153256 | -403.145535 | -403.144591 | -403.184883 | 31.296 | CC12CC(C1)OC=NC2 | CC12CN=COC(C1)C2 | false | CC12CCCCC(C1)C2 | C1=NCC2CC(C2)O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
69,872 | 2.76351 | 1.65393 | 1.19145 | 3.4987 | 76.28 | -0.2222 | 0.0106 | 0.2327 | 1,033.4272 | 0.121464 | -400.613259 | -400.605159 | -400.604215 | -400.645517 | 31.642 | CC12NC1C1OC21C#C | C#CC12OC1C1NC12C | false | CCC12CC1C1CC12C | N1C2C1C1OC21 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
73,783 | 2.50234 | 1.68664 | 1.01018 | 2.5222 | 70.37 | -0.2025 | -0.0642 | 0.1383 | 1,077.5341 | 0.10235 | -470.091758 | -470.083334 | -470.08239 | -470.124627 | 31.189 | NC1=C(N)C(=O)NC1=O | NC1=C(N)C(=O)NC1=O | true | CC1CC(C)C(C)C1C | O=C1C=CC(=O)N1 | 127.103 | 28.5505 | -2.2282 | 4 | 3 |
5,404 | 5.34171 | 1.71868 | 1.31102 | 1.9838 | 66.49 | -0.2495 | -0.0371 | 0.2124 | 890.4108 | 0.10966 | -378.777438 | -378.770812 | -378.769867 | -378.808371 | 24.159 | COC1=NC=CC=N1 | COc1ncccn1 | false | CCC1CCCCC1 | c1cncnc1 | 110.116 | 28.584 | 0.4852 | 3 | 0 |
95,896 | 2.97992 | 1.10004 | 0.84221 | 2.9742 | 80.64 | -0.2496 | -0.055 | 0.1946 | 1,344.8745 | 0.159583 | -423.058873 | -423.05021 | -423.049266 | -423.092325 | 32.603 | OC1CCCC(C=O)=C1 | O=CC1=CC(O)CCC1 | false | CCC1CCCC(C)C1 | C1=CCCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
105,893 | 2.55158 | 1.62363 | 1.18285 | 1.5896 | 78.98 | -0.2318 | 0.0628 | 0.2946 | 1,102.8642 | 0.170988 | -403.046223 | -403.037874 | -403.03693 | -403.079235 | 32.414 | CC1C2C3CN2C13CO | CC1C2C3CN2C13CO | true | CCC12C(C)C3C1CC32 | C1C2C3CN2C13 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
103,836 | 2.5839 | 0.93863 | 0.88337 | 1.3264 | 89.7 | -0.2481 | 0.0737 | 0.3218 | 1,544.1282 | 0.226055 | -389.490107 | -389.478898 | -389.477954 | -389.526086 | 42.043 | CCC1(O)CC1C(C)C | CCC1(O)CC1C(C)C | true | CCC1(C)CC1C(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
23,733 | 5.87607 | 1.60403 | 1.26006 | 1.7159 | 53.31 | -0.256 | -0.0994 | 0.1566 | 825.7037 | 0.060185 | -458.594439 | -458.588582 | -458.587638 | -458.624703 | 21.573 | FC1=COC(=O)C=N1 | O=c1cnc(F)co1 | false | CC1CCC(C)CC1 | O=c1cncco1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
25,119 | 3.39399 | 1.3962 | 1.03949 | 2.8656 | 69.44 | -0.2672 | -0.0846 | 0.1827 | 1,056.4855 | 0.091313 | -452.807409 | -452.800311 | -452.799367 | -452.839539 | 26.135 | O=C1NC=NC(=O)C=C1 | O=c1ccc(=O)[nH]cn1 | false | CC1CCCC(C)CC1 | O=c1ccc(=O)[nH]cn1 | 124.099 | 31.1277 | -0.8699 | 3 | 1 |
10,473 | 3.2974 | 1.27364 | 0.99622 | 0.9147 | 81.26 | -0.227 | 0.0351 | 0.2621 | 1,200.9999 | 0.127562 | -309.397361 | -309.388319 | -309.387375 | -309.432264 | 32.09 | CC#CC1(CC1)C#C | C#CC1(C#CC)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 104.152 | 33.95 | 1.4231 | 0 | 0 |
104,994 | 2.94923 | 1.1403 | 0.97975 | 2.7636 | 71.38 | -0.2787 | 0.0259 | 0.3046 | 1,237.5426 | 0.14607 | -439.074209 | -439.064773 | -439.063829 | -439.108765 | 34.279 | CC(C#N)C1(CO)CO1 | CC(C#N)C1(CO)CO1 | true | CCC(C)C1(CC)CC1 | C1CO1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
62,257 | 4.38974 | 0.60236 | 0.54618 | 2.5604 | 73.94 | -0.2589 | -0.0316 | 0.2274 | 1,938.3742 | 0.154141 | -460.168563 | -460.157794 | -460.15685 | -460.206448 | 35.6 | CC(COCC=O)C=O | CC(C=O)COCC=O | false | CCCCCC(C)CC | 130.143 | 32.111 | 0.0369 | 3 | 0 | |
20,529 | 5.04452 | 1.68033 | 1.27046 | 4.6246 | 59.77 | -0.2713 | -0.0617 | 0.2097 | 883.7574 | 0.096292 | -394.819561 | -394.812677 | -394.811732 | -394.851063 | 24.364 | CC(=O)N1C=NN=C1 | CC(=O)n1cnnc1 | false | CC(C)C1CCCC1 | c1nnc[nH]1 | 111.104 | 26.3225 | -0.0618 | 4 | 0 |
124,186 | 5.11529 | 0.77862 | 0.68144 | 4.1891 | 74.39 | -0.2599 | -0.0379 | 0.222 | 1,577.2139 | 0.111022 | -416.763251 | -416.75444 | -416.753496 | -416.79914 | 29.915 | CC#CCC1=CON=N1 | CC#CCc1conn1 | false | CCCCC1CCCC1 | c1conn1 | 122.127 | 31.452 | 0.6354 | 3 | 0 |
26,094 | 3.2037 | 1.21265 | 1.07812 | 2.5822 | 77.01 | -0.2192 | 0.0298 | 0.249 | 1,186.7511 | 0.159557 | -419.253411 | -419.244439 | -419.243494 | -419.286992 | 34.213 | CC(C)(O)C1=CN=CN1 | CC(C)(O)c1cnc[nH]1 | false | CC(C)(C)C1CCCC1 | c1c[nH]cn1 | 126.159 | 33.8325 | 0.6371 | 2 | 2 |
42,931 | 2.65036 | 1.45378 | 1.16825 | 3.7767 | 69.58 | -0.2593 | -0.0113 | 0.2481 | 1,055.3753 | 0.11296 | -416.804301 | -416.79646 | -416.795516 | -416.837449 | 28.506 | O=C1C2CC2N1CC#N | N#CCN1C(=O)C2CC21 | false | CCCC1C(C)C2CC12 | O=C1NC2CC12 | 122.127 | 29.221 | -0.25932 | 2 | 0 |
104,261 | 2.18119 | 1.34067 | 1.12924 | 4.8957 | 79.99 | -0.2284 | 0.0161 | 0.2445 | 1,210.0951 | 0.170909 | -399.305822 | -399.296193 | -399.295249 | -399.34016 | 35.508 | CNC1(C)CNC1C#N | CNC1(C)CNC1C#N | true | CCC1CCC1(C)CC | C1CNC1 | 125.175 | 34.8684 | -0.54012 | 3 | 2 |
51,674 | 4.11386 | 0.98186 | 0.91676 | 3.8989 | 76.95 | -0.223 | 0.0227 | 0.2457 | 1,311.2334 | 0.160773 | -419.181454 | -419.173155 | -419.172211 | -419.215965 | 30.654 | O=CNC1CN2CCC12 | O=CNC1CN2CCC12 | true | CCCC1CC2CCC12 | C1CN2CCC12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
95,717 | 2.53696 | 1.29086 | 0.98904 | 2.9129 | 78.07 | -0.2379 | -0.0158 | 0.2221 | 1,244.4278 | 0.183908 | -424.256867 | -424.247926 | -424.246982 | -424.2907 | 34.025 | OC1CCCC(=O)CC1 | O=C1CCCC(O)CC1 | false | CC1CCCC(C)CC1 | O=C1CCCCCC1 | 128.171 | 34.0988 | 0.8805 | 2 | 1 |
71,115 | 2.92226 | 1.86203 | 1.59517 | 1.3981 | 81.94 | -0.2238 | 0.014 | 0.2378 | 937.1186 | 0.174196 | -366.020806 | -366.013881 | -366.012937 | -366.051399 | 29.84 | CC12CC3C(C=C1)N3C2 | CC12C=CC3C(C1)N3C2 | false | CC12CCC3C(C1)C3C2 | C1=CC2C3CC1CN23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
54,265 | 2.36125 | 1.42451 | 1.34982 | 2.7865 | 74.29 | -0.2276 | 0.0363 | 0.2639 | 1,099.2805 | 0.171231 | -440.339632 | -440.330395 | -440.329451 | -440.373825 | 34.792 | CC1(CCCO1)C(N)=O | CC1(C(N)=O)CCCO1 | false | CC(C)C1(C)CCCC1 | C1CCOC1 | 129.159 | 32.7854 | 0.0408 | 2 | 1 |
97,848 | 2.87119 | 0.82412 | 0.76681 | 2.4112 | 80.87 | -0.2496 | 0.0229 | 0.2725 | 1,573.5087 | 0.158233 | -422.977349 | -422.967603 | -422.966659 | -423.013842 | 34.963 | OCC#CC1CCC1O | OCC#CC1CCC1O | true | CCCCC1CCC1C | C1CCC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
30,443 | 3.81551 | 1.2157 | 0.93256 | 1.8743 | 78.18 | -0.2422 | -0.0681 | 0.1741 | 1,236.3382 | 0.123959 | -434.105559 | -434.09693 | -434.095986 | -434.139557 | 30.178 | CN=C1OC(C)=NC=N1 | CN=c1ncnc(C)o1 | false | CCC1CCCC(C)C1 | N=c1ncnco1 | 125.131 | 30.522 | -0.09148 | 4 | 0 |
73,401 | 2.63349 | 2.0013 | 1.49822 | 1.5955 | 73.54 | -0.2196 | 0.0749 | 0.2945 | 934.8124 | 0.161238 | -423.004544 | -422.99747 | -422.996526 | -423.035567 | 29.036 | CC12COC3C1COC23 | CC12COC3C1COC32 | false | CC12CCC3C1CCC32 | C1OC2C3COC2C13 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
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