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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,024 | 14.26387 | 1.04149 | 1.03219 | 1.5218 | 78.14 | -0.2295 | -0.0116 | 0.2179 | 1,102.2877 | 0.100641 | -270.117027 | -270.109946 | -270.109002 | -270.1481 | 25.782 | C#CC#CC1CC1 | C#CC#CC1CC1 | true | CCCCC1CC1 | C1CC1 | 90.125 | 29.333 | 1.033 | 0 | 0 |
11,779 | 4.2721 | 1.66322 | 1.53694 | 2.8361 | 72.05 | -0.2447 | -0.0207 | 0.224 | 886.1023 | 0.155638 | -347.808066 | -347.801195 | -347.800251 | -347.839246 | 26.895 | O=CC12CC(C1)CC2 | O=CC12CCC(C1)C2 | false | CCC12CCC(C1)C2 | C1CC2CC1C2 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
131,221 | 5.42602 | 1.26496 | 1.02581 | 4.9127 | 67.27 | -0.2005 | 0.0002 | 0.2007 | 1,047.1295 | 0.091336 | -452.742578 | -452.735695 | -452.73475 | -452.77367 | 26.488 | OC1=CC2=C(N1)C=NO2 | Oc1cc2oncc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2oncc2[nH]1 | 124.099 | 30.0245 | 0.8615 | 3 | 2 |
24,742 | 3.70239 | 1.23348 | 0.92523 | 5.4679 | 76.98 | -0.2512 | -0.0887 | 0.1625 | 1,151.8345 | 0.091224 | -415.675486 | -415.668099 | -415.667155 | -415.707876 | 26.797 | O=C(C#N)C1=CC=CN1 | N#CC(=O)c1ccc[nH]1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 120.111 | 30.7362 | 0.72098 | 2 | 1 |
55,431 | 2.48011 | 1.70981 | 1.15276 | 0.6622 | 57.84 | -0.2618 | -0.022 | 0.2398 | 1,009.9825 | 0.101517 | -511.023129 | -511.015238 | -511.014293 | -511.056331 | 28.338 | NC(=O)C1OCOC1=O | NC(=O)C1OCOC1=O | true | CC(C)C1CCCC1C | O=C1COCO1 | 131.087 | 25.0264 | -1.6288 | 4 | 1 |
83,973 | 2.3028 | 1.78653 | 1.30198 | 1.7401 | 74.53 | -0.2366 | -0.0251 | 0.2115 | 1,038.9284 | 0.159769 | -423.044623 | -423.036404 | -423.03546 | -423.077638 | 30.95 | CC1C2OCCC2C1=O | CC1C(=O)C2CCOC12 | false | CC1C(C)C2CCCC12 | O=C1CC2OCCC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
25,197 | 2.66588 | 1.77234 | 1.06458 | 3.6902 | 80.51 | -0.2303 | -0.0969 | 0.1334 | 1,036.3811 | 0.103828 | -432.891376 | -432.884249 | -432.883305 | -432.923418 | 26.847 | N=C1NC=CN=CC1=O | N=c1[nH]ccncc1=O | false | CC1CCCCCC1C | N=c1[nH]ccncc1=O | 123.115 | 30.7124 | -0.75063 | 3 | 2 |
56,902 | 2.41833 | 1.10265 | 0.92976 | 1.2558 | 84.74 | -0.2566 | 0.049 | 0.3056 | 1,389.5497 | 0.178206 | -387.052904 | -387.042235 | -387.041291 | -387.088605 | 39.16 | CC(C#C)C1OC1(C)C | C#CC(C)C1OC1(C)C | false | CCC(C)C1CC1(C)C | C1CO1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
88,161 | 2.41798 | 1.35589 | 1.22519 | 2.4548 | 78.16 | -0.2407 | 0.0749 | 0.3155 | 1,155.6445 | 0.182346 | -424.211177 | -424.202075 | -424.201131 | -424.245064 | 34.569 | CC1COCC11CC1O | CC1COCC12CC2O | false | CC1CCCC12CC2C | C1CC2(CC2)CO1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
77,387 | 2.2267 | 1.94551 | 1.242 | 2.4709 | 75.52 | -0.2262 | 0.0696 | 0.2958 | 1,054.2544 | 0.156887 | -422.941343 | -422.93261 | -422.931666 | -422.974019 | 33.682 | CC12C(O)C3(C)C1OC23 | CC12C(O)C3(C)C1OC23 | true | CC1C2(C)C3CC2C13C | C1C2C3OC2C13 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
6,637 | 6.42776 | 0.72357 | 0.67643 | 2.9157 | 70.32 | -0.2627 | -0.0585 | 0.2042 | 1,580.6667 | 0.102946 | -382.538056 | -382.528837 | -382.527893 | -382.574352 | 29.784 | CC(=O)C#CCC=O | CC(=O)C#CCC=O | true | CCCCCC(C)C | 110.112 | 29.138 | 0.1678 | 2 | 0 | |
131,680 | 2.74058 | 1.49336 | 0.97243 | 4.5881 | 64.08 | -0.278 | -0.1031 | 0.1749 | 1,099.3157 | 0.087317 | -489.853049 | -489.845006 | -489.844062 | -489.886066 | 28.458 | OCC1=CN=NOC1=O | O=c1onncc1CO | false | CCC1CCCCC1C | O=c1ccnno1 | 128.087 | 26.4908 | -1.0779 | 5 | 1 |
30,191 | 4.01149 | 1.16966 | 0.98757 | 2.1081 | 84.96 | -0.1687 | 0.0538 | 0.2225 | 1,236.7476 | 0.16089 | -382.072252 | -382.063754 | -382.062809 | -382.105444 | 32.686 | CC1CC2=CC(N)=CN12 | CC1Cc2cc(N)cn21 | false | CC1CC2CC(C)C2C1 | c1cc2n(c1)CC2 | 122.171 | 37.2594 | 1.1874 | 2 | 1 |
123,860 | 3.3856 | 1.54182 | 1.10629 | 4.4925 | 73.78 | -0.2519 | -0.0303 | 0.2216 | 1,060.3265 | 0.138815 | -418.017389 | -418.010457 | -418.009513 | -418.048712 | 27.396 | C1CCC2=C(C1)ON=N2 | C1CCc2onnc2C1 | false | C1CCC2CCCC2C1 | C1CCc2onnc2C1 | 124.143 | 30.94 | 0.9484 | 3 | 0 |
13,109 | 4.02317 | 1.18915 | 0.98333 | 3.8759 | 67.95 | -0.2703 | 0.0101 | 0.2804 | 1,206.5022 | 0.153663 | -384.975125 | -384.966759 | -384.965815 | -385.008645 | 29.693 | CCCC1COC1=O | CCCC1COC1=O | true | CCCC1CCC1C | O=C1CCO1 | 114.144 | 29.357 | 0.9595 | 2 | 0 |
27,083 | 3.51781 | 1.13695 | 0.87547 | 4.1278 | 63.38 | -0.2153 | -0.0063 | 0.2089 | 1,212.2224 | 0.089165 | -489.921383 | -489.913324 | -489.91238 | -489.954998 | 28.052 | NC1=C(OC=O)N=CO1 | Nc1ocnc1OC=O | false | CCCC1CCCC1C | c1cocn1 | 128.087 | 27.6074 | -0.208 | 5 | 1 |
66,350 | 2.25116 | 1.41252 | 1.31947 | 1.5158 | 83.81 | -0.2429 | 0.0585 | 0.3014 | 1,140.1632 | 0.18251 | -387.070818 | -387.061865 | -387.060921 | -387.103778 | 35.286 | CC1(CCCOC1)C#C | C#CC1(C)CCCOC1 | false | CCC1(C)CCCCC1 | C1CCOCC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
18,862 | 3.35139 | 2.55651 | 2.13513 | 1.5724 | 67.18 | -0.2268 | 0.0068 | 0.2336 | 709.4734 | 0.132843 | -346.57339 | -346.567479 | -346.566535 | -346.602966 | 24.961 | OC1C2C3C=CC1C23 | OC1C2C=CC3C1C23 | false | CC1C2CCC3C1C23 | C1=CC2C3CC1C23 | 108.14 | 29.1068 | 0.4091 | 1 | 1 |
9,021 | 4.5676 | 0.93015 | 0.79896 | 4.9254 | 77.78 | -0.2834 | -0.0447 | 0.2387 | 1,340.6409 | 0.093524 | -324.278258 | -324.2698 | -324.268856 | -324.311601 | 29.535 | CC(C#C)C#CC#N | C#CC(C)C#CC#N | false | CCCCC(C)CC | 103.124 | 31.386 | 0.78268 | 1 | 0 | |
8,898 | 3.95432 | 1.23676 | 1.01041 | 2.8376 | 58.18 | -0.2606 | -0.0049 | 0.2556 | 1,138.4722 | 0.128614 | -458.037488 | -458.028414 | -458.02747 | -458.071764 | 31.237 | COC(=O)C(O)CO | COC(=O)C(O)CO | true | CCC(C)C(C)CC | 120.104 | 25.1086 | -1.4874 | 4 | 2 | |
51,695 | 3.28298 | 1.0685 | 0.91757 | 3.732 | 67.36 | -0.277 | -0.0004 | 0.2766 | 1,267.5437 | 0.12452 | -475.072235 | -475.064015 | -475.063071 | -475.106336 | 29.193 | N=COC1CCC(=O)O1 | N=COC1CCC(=O)O1 | true | CCCC1CCC(C)C1 | O=C1CCCO1 | 129.115 | 28.9827 | 0.27317 | 4 | 1 |
64,405 | 2.11474 | 1.55982 | 1.17524 | 1.5794 | 71.6 | -0.2459 | -0.0284 | 0.2176 | 1,116.3721 | 0.157355 | -460.171638 | -460.162358 | -460.161414 | -460.206272 | 34.045 | CC1(O)COCC1C=O | CC1(O)COCC1C=O | true | CCC1CCCC1(C)C | C1CCOC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
68,796 | 2.8147 | 1.2942 | 1.0748 | 5.266 | 80.74 | -0.2298 | 0.019 | 0.2488 | 1,188.1007 | 0.158579 | -382.048097 | -382.038985 | -382.038041 | -382.081646 | 34.159 | CC12CC1(C)C(N2)C#N | CC12CC1(C)C(C#N)N2 | false | CCC1CC2(C)CC12C | C1NC2CC12 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
84,394 | 2.14837 | 1.59037 | 1.11869 | 3.8629 | 81.8 | -0.2363 | 0.006 | 0.2423 | 1,167.4518 | 0.170856 | -403.194173 | -403.185122 | -403.184178 | -403.227868 | 33.858 | CC1C=CC(C)N1C=O | CC1C=CC(C)N1C=O | true | CCC1C(C)CCC1C | C1=CCNC1 | 125.171 | 35.967 | 0.7916 | 1 | 0 |
105,879 | 2.06685 | 1.41457 | 1.27142 | 1.7563 | 82.35 | -0.2249 | 0.0581 | 0.283 | 1,193.8341 | 0.193194 | -404.308126 | -404.298321 | -404.297377 | -404.342524 | 36.911 | CCC12C(C)N1CC2O | CCC12C(O)CN1C2C | false | CCC12C(C)CC1C2C | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
51,706 | 3.41069 | 0.97054 | 0.8183 | 4.0977 | 69.07 | -0.2576 | -0.0326 | 0.2251 | 1,363.0524 | 0.135368 | -459.02166 | -459.013119 | -459.012175 | -459.056337 | 30.21 | O=CCC1CCC(=O)O1 | O=CCC1CCC(=O)O1 | true | CCCC1CCC(C)C1 | O=C1CCCO1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
30,001 | 3.24732 | 1.75274 | 1.1468 | 1.6165 | 77.37 | -0.1887 | 0.0321 | 0.2208 | 1,019.1849 | 0.126601 | -400.781259 | -400.773844 | -400.7729 | -400.813482 | 28.099 | CN1C=CC2=C1OC=C2 | Cn1ccc2ccoc21 | false | CC1CCC2CCCC12 | c1cc2ccoc2[nH]1 | 121.139 | 35.185 | 1.7713 | 2 | 0 |
54,637 | 3.94057 | 1.12653 | 0.94636 | 3.7142 | 79.66 | -0.2339 | -0.0244 | 0.2094 | 1,237.3132 | 0.14913 | -401.986392 | -401.978262 | -401.977318 | -402.019244 | 31.462 | NC(=O)C1=CC2CC2C1 | NC(=O)C1=CC2CC2C1 | true | CC(C)C1CC2CC2C1 | C1=CC2CC2C1 | 123.155 | 33.4914 | 0.4379 | 1 | 1 |
77,615 | 2.08556 | 1.60213 | 1.29065 | 3.4644 | 78.46 | -0.2301 | 0.0157 | 0.2458 | 1,080.611 | 0.147931 | -398.097824 | -398.088685 | -398.087741 | -398.131501 | 33.738 | CC12NCC1(C#N)C2N | CC12NCC1(C#N)C2N | true | CCC12CCC1(C)C2C | C1NC2CC12 | 123.159 | 32.4291 | -0.80082 | 3 | 2 |
45,508 | 4.27695 | 1.2306 | 0.99612 | 2.739 | 80.43 | -0.2141 | 0.0103 | 0.2245 | 1,166.1636 | 0.151009 | -402.014867 | -402.007681 | -402.006736 | -402.046455 | 28.909 | O=C1CC2CCC=C2N1 | O=C1CC2CCC=C2N1 | true | CC1CC2CCCC2C1 | O=C1CC2CCC=C2N1 | 123.155 | 33.5667 | 0.8002 | 1 | 1 |
58,745 | 2.53704 | 1.45217 | 1.13851 | 3.4104 | 79.4 | -0.2451 | 0.0009 | 0.246 | 1,156.5118 | 0.169849 | -403.09996 | -403.09095 | -403.090006 | -403.133812 | 33.999 | CC(C)C12CC(N1)C2=O | CC(C)C12CC(N1)C2=O | true | CC(C)C12CC(C1)C2C | O=C1C2CC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
129,260 | 5.81352 | 1.08851 | 0.91684 | 0.6114 | 69.94 | -0.2869 | -0.1342 | 0.1527 | 1,136.3218 | 0.065891 | -447.694242 | -447.68712 | -447.686176 | -447.727117 | 25.353 | N=C1ON=C(C=N1)C#N | N#Cc1cnc(=N)on1 | false | CCC1CCC(C)CC1 | N=c1nccno1 | 122.087 | 24.8677 | -0.57925 | 5 | 1 |
129,456 | 4.64942 | 1.04942 | 0.85679 | 2.9031 | 66.56 | -0.2263 | -0.0286 | 0.1977 | 1,251.5386 | 0.101591 | -470.038013 | -470.029664 | -470.02872 | -470.07124 | 30.57 | NC(=O)C1=NOC(N)=C1 | NC(=O)c1cc(N)on1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 127.103 | 29.4333 | -0.6443 | 4 | 2 |
108,926 | 3.61469 | 1.01143 | 0.91999 | 1.3064 | 85.06 | -0.2189 | 0.024 | 0.2428 | 1,373.3861 | 0.182136 | -387.092281 | -387.08323 | -387.082285 | -387.125994 | 35.073 | CCC1=CC2(O)CC2C1 | CCC1=CC2(O)CC2C1 | true | CCC1CC2CC2(C)C1 | C1=CC2CC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
13,582 | 4.49972 | 1.35224 | 1.23191 | 3.8759 | 62.83 | -0.2717 | -0.0921 | 0.1796 | 959.4142 | 0.09439 | -398.602155 | -398.594703 | -398.593759 | -398.634178 | 26.971 | OC1CC1C(=O)C#N | N#CC(=O)C1CC1O | false | CCC(C)C1CC1C | C1CC1 | 111.1 | 24.7338 | -0.54012 | 3 | 1 |
105,202 | 1.95063 | 1.458 | 1.08482 | 2.3152 | 75.71 | -0.2414 | 0.0209 | 0.2622 | 1,236.6947 | 0.168746 | -440.316797 | -440.306566 | -440.305622 | -440.352113 | 37.298 | CCC1(OC1C)C(N)=O | CCC1(C(N)=O)OC1C | false | CCC1(C(C)C)CC1C | C1CO1 | 129.159 | 32.7634 | 0.0392 | 2 | 1 |
19,254 | 3.21791 | 1.82217 | 1.42101 | 4.0093 | 68.34 | -0.227 | -0.0203 | 0.2067 | 910.9174 | 0.14185 | -363.823259 | -363.815561 | -363.814617 | -363.855738 | 28.472 | CC1C2NC2C1C=O | CC1C(C=O)C2NC12 | false | CCC1C(C)C2CC12 | C1CC2NC12 | 111.144 | 29.4297 | -0.2084 | 2 | 1 |
33,850 | 4.33683 | 1.27768 | 1.14683 | 1.8942 | 78.46 | -0.2494 | 0.0245 | 0.2739 | 1,080.1457 | 0.136054 | -384.632496 | -384.625117 | -384.624173 | -384.664001 | 29.946 | C#CC12CC3CC3C1O2 | C#CC12CC3CC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2CC2C2OC12 | 120.151 | 32.651 | 0.797 | 1 | 0 |
54,334 | 2.39018 | 1.25136 | 1.00054 | 3.9055 | 65.57 | -0.2524 | -0.024 | 0.2284 | 1,199.8721 | 0.121681 | -475.042114 | -475.032865 | -475.031921 | -475.077227 | 32.712 | NC(=O)C1(CC=O)CO1 | NC(=O)C1(CC=O)CO1 | true | CCCC1(C(C)C)CC1 | C1CO1 | 129.115 | 28.5584 | -1.1703 | 3 | 1 |
71,204 | 2.65502 | 2.0314 | 1.45102 | 2.5959 | 75.38 | -0.2182 | 0.0021 | 0.2203 | 925.7034 | 0.149358 | -401.91046 | -401.903425 | -401.902481 | -401.941265 | 29.512 | OC12CN3C(C=CC1)C23 | OC12CC=CC3C1N3C2 | false | CC12CCCC3C(C1)C32 | C1=CC2C3C(C1)CN23 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
57,249 | 1.92367 | 1.59253 | 1.28175 | 1.2895 | 68.45 | -0.2512 | -0.1088 | 0.1424 | 1,067.836 | 0.107373 | -457.737304 | -457.727568 | -457.726624 | -457.7719 | 34.643 | CC(O)(C#C)C(=O)C=O | C#CC(C)(O)C(=O)C=O | false | CCC(C)C(C)(C)CC | 126.111 | 30.5278 | -0.8614 | 3 | 1 | |
19,094 | 3.53528 | 2.70195 | 2.70077 | 0.127 | 73.21 | -0.2478 | 0.083 | 0.3308 | 674.5466 | 0.15762 | -310.600894 | -310.595743 | -310.594798 | -310.629628 | 23.343 | C1C2C3CC4C1C2C34 | C1C2C3CC4C1C2C34 | true | C1C2C3CC4C1C2C34 | C1C2C3CC4C1C2C34 | 106.168 | 30.174 | 1.5182 | 0 | 0 |
6,200 | 3.81985 | 1.53394 | 1.4336 | 4.3756 | 64.37 | -0.2406 | 0.0348 | 0.2754 | 928.8465 | 0.1423 | -401.050074 | -401.042151 | -401.041207 | -401.082019 | 30.29 | CC1(O)CNC(=O)C1 | CC1(O)CNC(=O)C1 | true | CC1CCC(C)(C)C1 | O=C1CCCN1 | 115.132 | 28.2505 | -0.7427 | 2 | 2 |
43,608 | 2.34911 | 1.3685 | 1.01036 | 2.5888 | 72.86 | -0.2697 | -0.0485 | 0.2213 | 1,147.3662 | 0.097973 | -399.527101 | -399.518568 | -399.517624 | -399.561133 | 31.156 | O=C1CC(C1)(C#C)C#N | C#CC1(C#N)CC(=O)C1 | false | CCC1(CC)CC(C)C1 | O=C1CCC1 | 119.123 | 31.12 | 0.49248 | 2 | 0 |
91,024 | 2.66835 | 1.68832 | 1.23124 | 1.6501 | 78.27 | -0.2437 | 0.0762 | 0.3199 | 1,066.5304 | 0.171256 | -403.094013 | -403.08582 | -403.084876 | -403.12644 | 32.216 | CC1OC2C3NC3(C)C12 | CC1OC2C3NC3(C)C12 | true | CC1CC2C3CC3(C)C12 | C1OC2C1C1NC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
8,176 | 2.66006 | 2.49861 | 1.70986 | 1.2304 | 74.31 | -0.2577 | 0.0793 | 0.337 | 856.7096 | 0.178461 | -349.001871 | -348.994377 | -348.993433 | -349.032915 | 30.394 | CC12CC(C1)CC2O | CC12CC(CC1O)C2 | false | CC1CC2CC1(C)C2 | C1CC2CC1C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
64,082 | 3.4448 | 1.23582 | 1.11902 | 5.5207 | 71.54 | -0.2645 | -0.0542 | 0.2103 | 1,123.7094 | 0.135123 | -459.003666 | -458.995142 | -458.994198 | -459.036621 | 32.161 | CC1(O)COC(=O)C=C1 | CC1(O)C=CC(=O)OC1 | false | CC1CCC(C)(C)CC1 | O=C1C=CCCO1 | 128.127 | 30.7228 | -0.1496 | 3 | 1 |
62,315 | 3.86701 | 1.29096 | 1.12612 | 1.3859 | 82.86 | -0.2251 | 0.0305 | 0.2556 | 1,108.1044 | 0.146219 | -364.674325 | -364.666134 | -364.66519 | -364.706624 | 32.562 | CC1(C#C)C2C3CN3C12 | C#CC1(C)C2C3CN3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1N1CC21 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
35,497 | 3.3178 | 1.37995 | 1.16105 | 0.845 | 82.54 | -0.2193 | 0.0143 | 0.2336 | 1,089.939 | 0.148708 | -364.758924 | -364.751282 | -364.750338 | -364.791152 | 30.127 | C#CC1CN2CC=CC12 | C#CC1CN2CC=CC12 | true | CCC1CC2CCCC12 | C1=CC2CCN2C1 | 119.167 | 36.824 | 0.4898 | 1 | 0 |
73,760 | 2.32537 | 1.58313 | 0.9585 | 5.5698 | 78.97 | -0.227 | -0.0848 | 0.1422 | 1,196.9668 | 0.133882 | -421.888078 | -421.878873 | -421.877929 | -421.922746 | 32.586 | CC1=C(C)C(=O)C(=O)C1 | CC1=C(C)C(=O)C(=O)C1 | true | CC1CC(C)C(C)C1C | O=C1C=CCC1=O | 124.139 | 33.005 | 0.8647 | 2 | 0 |
117,906 | 2.11695 | 1.18958 | 0.79308 | 3.0138 | 79.45 | -0.2567 | -0.0592 | 0.1976 | 1,450.3153 | 0.15422 | -422.998729 | -422.987836 | -422.986892 | -423.037157 | 37.394 | CCOC(C)C(=O)C#C | C#CC(=O)C(C)OCC | false | CCCC(C)C(C)CC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
33,732 | 3.36961 | 1.56922 | 1.32316 | 3.2227 | 74.93 | -0.2336 | 0.0164 | 0.25 | 971.3207 | 0.124694 | -400.637391 | -400.630506 | -400.629562 | -400.668415 | 28.477 | C#CC12CC(O1)C1NC21 | C#CC12CC(O1)C1NC12 | false | CCC12CC(C1)C1CC12 | C1C2OC1C1NC21 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
56,750 | 2.86624 | 1.31451 | 1.08646 | 1.4115 | 81.1 | -0.2608 | 0.0306 | 0.2915 | 1,164.0915 | 0.158434 | -385.798448 | -385.789837 | -385.788893 | -385.831875 | 33.293 | OC(C#C)C12CC(C1)C2 | C#CC(O)C12CC(C1)C2 | false | CCC(C)C12CC(C1)C2 | C1C2CC1C2 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
72,879 | 2.95476 | 1.33192 | 1.08875 | 0.9107 | 69.33 | -0.2489 | -0.0322 | 0.2167 | 1,112.6139 | 0.134479 | -458.931235 | -458.923004 | -458.922059 | -458.964711 | 30.608 | OC12COC1C(C2)C=O | O=CC1CC2(O)COC12 | false | CCC1CC2(C)CCC12 | C1CC2OCC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
33,778 | 3.70144 | 1.4401 | 1.23185 | 4.9588 | 73.47 | -0.2615 | -0.0286 | 0.233 | 1,008.3464 | 0.125893 | -400.743589 | -400.73659 | -400.735646 | -400.774792 | 27.953 | N#CC12CC(CC=C1)O2 | N#CC12C=CCC(C1)O2 | false | CCC12CCCC(C1)C2 | C1=CC2CC(C1)O2 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
113,235 | 4.41293 | 0.76497 | 0.72844 | 1.6139 | 85.34 | -0.2582 | 0.0504 | 0.3085 | 1,600.8191 | 0.179411 | -387.039415 | -387.028894 | -387.027949 | -387.07507 | 38.657 | CC1(CC#C)CC1CO | C#CCC1(C)CC1CO | false | CCCC1(C)CC1CC | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
31,002 | 2.45185 | 1.25686 | 0.86739 | 0.3857 | 78.15 | -0.1763 | 0.0376 | 0.2139 | 1,326.6595 | 0.14685 | -439.111673 | -439.102054 | -439.10111 | -439.146455 | 34.698 | CC1=C(CO)C=C(N)O1 | Cc1oc(N)cc1CO | false | CCC1CC(C)CC1C | c1ccoc1 | 127.143 | 33.7802 | 0.66252 | 3 | 2 |
86,189 | 2.12823 | 1.47217 | 0.94602 | 1.3673 | 81.85 | -0.2379 | 0.0161 | 0.254 | 1,282.1133 | 0.180753 | -424.248407 | -424.238203 | -424.237259 | -424.283537 | 37.605 | CC1=C(C)C(O)CC1O | CC1=C(C)C(O)CC1O | true | CC1CC(C)C(C)C1C | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
107,081 | 3.12803 | 1.12949 | 0.96781 | 4.2351 | 76.77 | -0.2602 | 0.0027 | 0.263 | 1,265.1565 | 0.146673 | -401.922493 | -401.913807 | -401.912862 | -401.956219 | 32.165 | CCC12CC1C(O2)C#N | CCC12CC1C(C#N)O2 | false | CCC1CC2(CC)CC12 | C1OC2CC12 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
54,630 | 3.7927 | 1.12072 | 0.93889 | 3.2491 | 83.9 | -0.2352 | -0.045 | 0.1902 | 1,272.7975 | 0.159322 | -385.915655 | -385.907313 | -385.906369 | -385.948959 | 31.81 | CC(=O)C1=CC2CC2C1 | CC(=O)C1=CC2CC2C1 | true | CC(C)C1CC2CC2C1 | C1=CC2CC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
63,252 | 2.64951 | 1.37942 | 1.13638 | 4.9252 | 74.75 | -0.2548 | -0.0655 | 0.1894 | 1,140.4634 | 0.146006 | -439.13032 | -439.121506 | -439.120562 | -439.163938 | 33.293 | CC1(C)OC(=N)C(=O)C1 | CC1(C)CC(=O)C(=N)O1 | false | CC1CC(C)(C)CC1C | N=C1OCCC1=O | 127.143 | 32.5147 | 0.73167 | 3 | 1 |
52,871 | 2.57915 | 1.0061 | 0.81175 | 1.4639 | 88.65 | -0.2278 | 0.0536 | 0.2814 | 1,505.388 | 0.179567 | -387.058675 | -387.047856 | -387.046911 | -387.097494 | 38.794 | CC#CC1(CC1)C(C)O | CC#CC1(C(C)O)CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
84,781 | 2.08995 | 1.57581 | 1.32044 | 2.728 | 76.37 | -0.247 | -0.0298 | 0.2172 | 1,086.3724 | 0.157272 | -423.047064 | -423.037896 | -423.036951 | -423.081148 | 34.264 | CC1C=CCC1(O)C=O | CC1C=CCC1(O)C=O | true | CCC1(C)CCCC1C | C1=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
121,502 | 4.43664 | 0.64712 | 0.58182 | 1.9786 | 80.57 | -0.2433 | 0.0237 | 0.267 | 1,932.1816 | 0.168476 | -440.252879 | -440.242629 | -440.241685 | -440.290271 | 35.029 | CCOC=NCC1CO1 | CCOC=NCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
83,389 | 2.81293 | 1.7696 | 1.59339 | 1.7363 | 67.37 | -0.2349 | 0.0458 | 0.2808 | 903.544 | 0.136633 | -458.859647 | -458.85261 | -458.851666 | -458.890706 | 28.529 | OC1C2COC11COC21 | OC1C2COC13COC23 | false | CC1C2CCC13CCC23 | C1OC23COC2C1C3 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
83,148 | 2.14867 | 1.81255 | 1.45781 | 2.3226 | 64.72 | -0.2386 | 0.0199 | 0.2585 | 962.0926 | 0.124763 | -475.041055 | -475.032917 | -475.031972 | -475.073394 | 31.13 | OC1C2CNC(=O)C12O | O=C1NCC2C(O)C12O | false | CC1CCC2C(C)C12C | O=C1NCC2CC12 | 129.115 | 27.4563 | -2.162 | 3 | 3 |
130,847 | 2.38207 | 1.58814 | 0.95286 | 3.8432 | 70.3 | -0.2797 | -0.1118 | 0.1679 | 1,099.4561 | 0.063661 | -451.489623 | -451.482118 | -451.481173 | -451.522104 | 26.569 | O=CC1=C(N=NO1)C#C | C#Cc1nnoc1C=O | false | CCC1CCCC1CC | c1conn1 | 122.083 | 27.6205 | -0.1366 | 4 | 0 |
2,068 | 4.71747 | 2.61696 | 1.80529 | 2.9432 | 58.62 | -0.2305 | 0.0196 | 0.2502 | 694.2673 | 0.128248 | -341.83678 | -341.830553 | -341.829608 | -341.866969 | 23.356 | N=C1CNCCO1 | N=C1CNCCO1 | true | CC1CCCCC1 | N=C1CNCCO1 | 100.121 | 26.5484 | -0.41653 | 3 | 2 |
24,728 | 3.57923 | 1.5496 | 1.12254 | 1.708 | 78.59 | -0.198 | 0.0395 | 0.2374 | 1,059.5273 | 0.151655 | -401.985542 | -401.978511 | -401.977567 | -402.016997 | 28.001 | C1CN2C=CC=C2CO1 | c1cc2n(c1)CCOC2 | false | C1CCC2CCCC2C1 | c1cc2n(c1)CCOC2 | 123.155 | 34.088 | 1.0183 | 2 | 0 |
6,316 | 3.40052 | 1.18322 | 0.99104 | 1.6016 | 69.04 | -0.2519 | -0.0234 | 0.2285 | 1,211.2662 | 0.149563 | -384.980682 | -384.970986 | -384.970042 | -385.016405 | 33.001 | CC(CC(C)=O)C=O | CC(=O)CC(C)C=O | false | CCC(C)CC(C)C | 114.144 | 30.526 | 0.8005 | 2 | 0 | |
97,017 | 2.91478 | 1.28587 | 0.89839 | 7.3503 | 80.24 | -0.2044 | -0.0018 | 0.2026 | 1,254.2222 | 0.138292 | -418.061686 | -418.053447 | -418.052503 | -418.094402 | 31.373 | C[NH+]=C1[CH-]C(=O)C=CN1 | C[NH+]=c1[cH-]c(=O)cc[nH]1 | false | CCC1CCCC(C)C1 | [NH+]=c1[cH-]c(=O)cc[nH]1 | 124.143 | 32.6774 | -2.2951 | 1 | 2 |
82,316 | 2.46415 | 1.73978 | 1.27122 | 1.7203 | 80.97 | -0.2517 | 0.0859 | 0.3377 | 1,070.5682 | 0.183442 | -387.075412 | -387.067374 | -387.06643 | -387.107656 | 32.526 | CC1C2OC2CC11CC1 | CC1C2OC2CC12CC2 | false | CC1C2CC2CC12CC2 | C1CC12CC1OC1C2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
57,664 | 3.46232 | 0.9198 | 0.87708 | 1.6713 | 75.6 | -0.2512 | -0.0293 | 0.2219 | 1,388.216 | 0.168025 | -440.262043 | -440.251994 | -440.25105 | -440.297352 | 36.585 | CC(O)(CC=O)C1CN1 | CC(O)(CC=O)C1CN1 | true | CCCC(C)(C)C1CC1 | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
86,794 | 3.60502 | 0.92645 | 0.81524 | 4.4211 | 72.06 | -0.2637 | 0.0338 | 0.2975 | 1,382.2504 | 0.146977 | -439.084645 | -439.075353 | -439.074408 | -439.11945 | 33.68 | OC1CC(CC#N)C1O | N#CCC1CC(O)C1O | false | CCCC1CC(C)C1C | C1CCC1 | 127.143 | 30.3506 | -0.35822 | 3 | 2 |
125,940 | 4.53112 | 1.20842 | 0.98761 | 4.7135 | 73.74 | -0.2866 | -0.0401 | 0.2465 | 1,169.5861 | 0.137561 | -417.984338 | -417.977038 | -417.976093 | -418.01616 | 28.37 | CC1CC2=NON=C2C1 | CC1Cc2nonc2C1 | false | CC1CC2CCCC2C1 | C1Cc2nonc2C1 | 124.143 | 30.87 | 0.8043 | 3 | 0 |
28,168 | 5.20009 | 1.28151 | 1.03477 | 4.906 | 78.93 | -0.1803 | 0.0374 | 0.2177 | 1,116.8493 | 0.126733 | -396.979801 | -396.971884 | -396.970939 | -397.012151 | 29.643 | CC1=NC2=C(NC=C2)N1 | Cc1nc2cc[nH]c2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2nc[nH]c2[nH]1 | 121.143 | 35.1814 | 1.19942 | 1 | 2 |
20,365 | 6.17701 | 1.40382 | 1.2577 | 0.6871 | 66.79 | -0.2428 | 0.001 | 0.2438 | 952.8615 | 0.122036 | -358.836233 | -358.829616 | -358.828672 | -358.867637 | 24.633 | C1CC1C1=NNN=C1 | c1n[nH]nc1C1CC1 | false | C1CCC(C2CC2)C1 | c1n[nH]nc1C1CC1 | 109.132 | 28.3577 | 0.6821 | 2 | 1 |
119,425 | 2.84894 | 1.12309 | 0.953 | 1.1546 | 87.65 | -0.2338 | 0.0837 | 0.3175 | 1,372.6071 | 0.204589 | -388.259151 | -388.249295 | -388.248351 | -388.293864 | 36.749 | COCC12CC1(C)CC2 | COCC12CCC1(C)C2 | false | CCCC12CCC1(C)C2 | C1CC2CC12 | 126.199 | 36.267 | 1.823 | 1 | 0 |
93,076 | 2.31397 | 1.74599 | 1.06843 | 3.7467 | 67.07 | -0.2697 | -0.0133 | 0.2564 | 1,092.4259 | 0.124193 | -475.06451 | -475.056407 | -475.055463 | -475.097651 | 29.539 | CC1CN=COC(=O)O1 | CC1CN=COC(=O)O1 | true | CC1CCCCC(C)C1 | O=C1OC=NCCO1 | 129.115 | 30.387 | 0.57 | 4 | 0 |
108,873 | 2.85029 | 1.0721 | 0.84508 | 2.2955 | 81.85 | -0.2377 | 0.0099 | 0.2476 | 1,419.438 | 0.182588 | -424.231895 | -424.222542 | -424.221598 | -424.266271 | 35.04 | CCC1=CC(O)COC1 | CCC1=CC(O)COC1 | true | CCC1CCCC(C)C1 | C1=CCOCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
96,509 | 2.26949 | 1.65872 | 1.2074 | 2.7632 | 71.59 | -0.2566 | -0.0074 | 0.2493 | 1,095.3802 | 0.159646 | -460.185635 | -460.177039 | -460.176095 | -460.219287 | 32.001 | CC1COCCOC1=O | CC1COCCOC1=O | true | CC1CCCCCC1C | O=C1CCOCCO1 | 130.143 | 30.942 | 0.1959 | 3 | 0 |
49,803 | 2.40514 | 1.57913 | 1.02377 | 4.0891 | 71.78 | -0.2446 | -0.0256 | 0.2191 | 1,122.3083 | 0.124932 | -437.937211 | -437.929095 | -437.928151 | -437.970819 | 29.434 | O=CC1C=CCNC1=O | O=CC1C=CCNC1=O | true | CCC1CCCCC1C | O=C1CC=CCN1 | 125.127 | 31.7037 | -0.5125 | 2 | 1 |
46,877 | 3.58992 | 1.43513 | 1.10231 | 4.3852 | 80.18 | -0.2181 | -0.0214 | 0.1968 | 1,074.8233 | 0.138638 | -417.990783 | -417.983573 | -417.982629 | -418.022424 | 28.53 | N=C1OCC2CN2C=C1 | N=C1C=CN2CC2CO1 | false | CC1CCC2CC2CC1 | N=C1C=CN2CC2CO1 | 124.143 | 33.3127 | 0.19177 | 3 | 1 |
65,587 | 2.86565 | 1.35738 | 1.22558 | 1.9706 | 75.18 | -0.2527 | 0.0275 | 0.2802 | 1,081.7174 | 0.150031 | -398.119293 | -398.11119 | -398.110246 | -398.15196 | 31.472 | NC1(CC2NC2C1)C#N | N#CC1(N)CC2NC2C1 | false | CCC1(C)CC2CC2C1 | C1CC2NC2C1 | 123.159 | 32.4771 | -0.65832 | 3 | 2 |
27,614 | 3.51061 | 1.28652 | 0.9415 | 1.3669 | 79.14 | -0.2435 | -0.0638 | 0.1797 | 1,143.1546 | 0.090211 | -415.631769 | -415.624571 | -415.623627 | -415.663463 | 27.51 | OC1=NC(=CN=C1)C#C | C#Cc1cncc(O)n1 | false | CCC1CCCC(C)C1 | c1cnccn1 | 120.111 | 31.6318 | 0.1635 | 3 | 1 |
9,764 | 3.1764 | 1.62374 | 1.43725 | 1.7827 | 70.17 | -0.2463 | 0.071 | 0.3173 | 976.2071 | 0.177325 | -386.143089 | -386.134491 | -386.133547 | -386.176116 | 32.03 | CC1(CO)CCOC1 | CC1(CO)CCOC1 | true | CCC1(C)CCCC1 | C1CCOC1 | 116.16 | 30.6288 | 0.4053 | 2 | 1 |
95,293 | 2.0181 | 1.81015 | 1.43388 | 1.1492 | 77.37 | -0.2455 | 0.0669 | 0.3124 | 1,055.827 | 0.182723 | -424.225723 | -424.217031 | -424.216087 | -424.25877 | 33.974 | CC1OCC2CCC12O | CC1OCC2CCC21O | false | CC1CCC2CCC12C | C1CC2COCC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
105,856 | 2.0844 | 1.64995 | 1.24682 | 3.9309 | 68.61 | -0.2566 | -0.0031 | 0.2535 | 1,084.1153 | 0.133659 | -458.943356 | -458.934444 | -458.933499 | -458.977289 | 31.974 | COC12C(C)C1OC2=O | COC12C(=O)OC1C2C | false | CCC12C(C)CC1C2C | O=C1OC2CC12 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
71,377 | 2.6936 | 1.79978 | 1.28888 | 5.3898 | 72.78 | -0.2345 | 0.0092 | 0.2436 | 993.2312 | 0.135383 | -417.954145 | -417.945892 | -417.944948 | -417.986579 | 31.726 | CC12CN3C1C2(N)C3=O | CC12CN3C(=O)C1(N)C32 | false | CC1C2CC3(C)C2C13C | O=C1C2C3CN1C32 | 124.143 | 30.5264 | -1.0718 | 2 | 1 |
1,153 | 3.30736 | 2.21172 | 1.85995 | 0.6206 | 68.3 | -0.2614 | 0.033 | 0.2944 | 776.0986 | 0.121207 | -271.316064 | -271.307761 | -271.306817 | -271.347683 | 30.83 | CC(C)(C#C)C#C | C#CC(C)(C)C#C | false | CCC(C)(C)CC | 92.141 | 31.447 | 1.279 | 0 | 0 | |
70,055 | 2.9667 | 1.56228 | 1.26189 | 0.4948 | 88.69 | -0.2149 | 0.0201 | 0.235 | 1,086.486 | 0.184023 | -349.929345 | -349.921599 | -349.920654 | -349.96099 | 32.032 | CC12CC1C=C1CCC21 | CC12CC1C=C1CCC12 | false | CC12CC1CC1CCC12 | C1=C2CCC2C2CC12 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
1,887 | 5.46976 | 1.97827 | 1.59671 | 1.7015 | 67.26 | -0.2254 | 0.0239 | 0.2494 | 821.9987 | 0.147795 | -309.734363 | -309.726916 | -309.725972 | -309.765752 | 27.105 | CC1OCC(C)=C1 | CC1=CC(C)OC1 | false | CC1CCC(C)C1 | C1=CCOC1 | 98.145 | 29.171 | 1.3514 | 1 | 0 |
5,325 | 4.53829 | 1.55546 | 1.19755 | 1.4141 | 75.43 | -0.1681 | 0.0554 | 0.2235 | 1,012.9599 | 0.154907 | -344.002867 | -343.994683 | -343.993738 | -344.035572 | 30.586 | CN(C)C1=CNC=C1 | CN(C)c1cc[nH]c1 | false | CC(C)C1CCCC1 | c1cc[nH]c1 | 110.16 | 35.1197 | 1.0807 | 1 | 1 |
18,822 | 4.47061 | 2.32859 | 1.92403 | 4.3604 | 56.6 | -0.23 | 0.0041 | 0.2341 | 682.1206 | 0.097679 | -398.576024 | -398.570558 | -398.569613 | -398.605398 | 22.132 | O=C1NC2C3OC1C23 | O=C1NC2C3OC1C23 | true | CC1CC2C3CC1C23 | O=C1NC2C3OC1C23 | 111.1 | 24.0817 | -1.118 | 2 | 1 |
32,800 | 3.22576 | 1.00984 | 0.78069 | 0.8771 | 79.94 | -0.1626 | 0.0564 | 0.219 | 1,461.1023 | 0.159366 | -419.226915 | -419.217268 | -419.216324 | -419.262464 | 35.19 | CCNC1=C(O)NC=C1 | CCNc1cc[nH]c1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 126.159 | 36.6212 | 1.1521 | 2 | 3 |
12,101 | 3.69369 | 1.55479 | 1.41724 | 2.8067 | 68.21 | -0.22 | 0.0545 | 0.2745 | 954.7161 | 0.152317 | -384.897922 | -384.889678 | -384.888734 | -384.930402 | 31.779 | OC1CC1C1(O)CC1 | OC1CC1C1(O)CC1 | true | CC1CC1C1(C)CC1 | C1CC1C1CC1 | 114.144 | 28.2976 | -0.1079 | 2 | 2 |
77,628 | 2.12978 | 1.44489 | 1.30864 | 5.1373 | 79.29 | -0.225 | 0.0101 | 0.2351 | 1,107.1314 | 0.148202 | -398.093378 | -398.084469 | -398.083525 | -398.12659 | 33.684 | CC1C2(N)CNC12C#N | CC1C2(N)CNC12C#N | true | CCC12CCC1(C)C2C | C1NC2CC12 | 123.159 | 32.4291 | -0.80082 | 3 | 2 |
87,972 | 3.73285 | 0.97936 | 0.88594 | 0.721 | 82.41 | -0.2364 | 0.0722 | 0.3086 | 1,396.7148 | 0.194711 | -404.340852 | -404.331568 | -404.330624 | -404.375191 | 35.599 | CC1NC11CCC(O)C1 | CC1NC12CCC(O)C2 | false | CC1CCC2(C1)CC2C | C1CCC2(C1)CN2 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
109,921 | 2.30309 | 1.26896 | 1.01955 | 3.1445 | 81.31 | -0.2449 | 0.0606 | 0.3055 | 1,296.4991 | 0.204341 | -425.416714 | -425.406516 | -425.405571 | -425.451027 | 39.251 | CC1(C)CC(O)C1CO | CC1(C)CC(O)C1CO | true | CCC1C(C)CC1(C)C | C1CCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
109,054 | 3.31856 | 1.13097 | 0.93222 | 1.41 | 84.95 | -0.2111 | 0.0311 | 0.2422 | 1,307.5333 | 0.184091 | -387.090729 | -387.082126 | -387.081182 | -387.123987 | 33.409 | OCC1=CC2CC2CC1 | OCC1=CC2CC2CC1 | true | CCC1CCC2CC2C1 | C1=CC2CC2CC1 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
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