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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
51,321 | 4.43405 | 0.93909 | 0.80299 | 3.8994 | 71.77 | -0.229 | -0.0207 | 0.2083 | 1,376.4913 | 0.137253 | -455.17107 | -455.162797 | -455.161853 | -455.204673 | 29.927 | O=COC1=NCCNC1 | O=COC1=NCCNC1 | true | CCCC1CCCCC1 | C1=NCCNC1 | 128.131 | 32.3207 | -0.8389 | 4 | 1 |
66,523 | 5.061 | 1.34672 | 1.31443 | 3.5897 | 72.09 | -0.2316 | -0.021 | 0.2105 | 983.115 | 0.124604 | -400.67647 | -400.669603 | -400.668659 | -400.707562 | 27.308 | CC12C3C4C1C(N23)C4=O | CC12C3C4C(=O)C3N1C42 | false | CC1C2C3C1C1C2C31C | O=C1C2C3C1N1C2C31 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
77,028 | 2.34008 | 1.25016 | 0.9765 | 3.9324 | 74.83 | -0.2656 | 0.0215 | 0.2872 | 1,223.9306 | 0.12215 | -400.707906 | -400.698608 | -400.697664 | -400.742665 | 33.435 | OC1C(CC#C)C1C#N | C#CCC1C(O)C1C#N | false | CCCC1C(C)C1CC | C1CC1 | 121.139 | 32.0498 | 0.14018 | 2 | 1 |
84,305 | 2.19825 | 1.80131 | 1.13079 | 4.2874 | 68.17 | -0.2696 | -0.0789 | 0.1907 | 1,028.8074 | 0.101045 | -436.721455 | -436.713561 | -436.712617 | -436.754451 | 28.818 | OC1C=CC(=O)C1C#N | N#CC1C(=O)C=CC1O | false | CCC1C(C)CCC1C | O=C1C=CCC1 | 123.111 | 29.2568 | -0.37402 | 3 | 1 |
66,830 | 2.61002 | 1.87409 | 1.4172 | 0.3201 | 86.27 | -0.2244 | 0.0955 | 0.3199 | 1,021.2251 | 0.182952 | -349.896545 | -349.888658 | -349.887714 | -349.928304 | 32.12 | CC12C3C4CC1C4C23C | CC12C3CC4C3C1(C)C42 | false | CC12C3CC4C3C1(C)C42 | C1C2C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
47,276 | 2.29184 | 1.80639 | 1.0721 | 4.1496 | 58.96 | -0.2531 | -0.1311 | 0.122 | 1,032.5198 | 0.087404 | -493.713172 | -493.705314 | -493.70437 | -493.746772 | 27.731 | O=C1COCC(=O)C1=O | O=C1COCC(=O)C1=O | true | CC1CCCC(C)C1C | O=C1COCC(=O)C1=O | 128.083 | 25.84 | -1.2761 | 4 | 0 |
18,023 | 4.16484 | 1.57295 | 1.4298 | 3.2124 | 63.55 | -0.2371 | 0.0618 | 0.2989 | 913.3301 | 0.143791 | -400.936699 | -400.929542 | -400.928597 | -400.968397 | 27.153 | OCC1NC2COC12 | OCC1NC2COC12 | true | CCC1CC2CCC12 | C1OC2CNC12 | 115.132 | 27.5375 | -1.2821 | 3 | 2 |
89,793 | 2.933 | 1.34496 | 1.10443 | 0.2347 | 89.38 | -0.2415 | 0.0873 | 0.3288 | 1,217.6636 | 0.207374 | -351.150168 | -351.141798 | -351.140854 | -351.182639 | 34.331 | CC1CC2(CC2)C2CC12 | CC1CC2(CC2)C2CC12 | true | CC1CC2(CC2)C2CC12 | C1CC2(CC2)C2CC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
23,144 | 2.08746 | 1.12604 | 0.77989 | 1.1775 | 88.48 | -0.2207 | -0.018 | 0.2027 | 1,483.8922 | 0.145299 | -401.874003 | -401.863966 | -401.863022 | -401.911332 | 35.187 | CC#CC(=NO)C1CC1 | CC#CC(=NO)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 123.155 | 35.3955 | 1.2499 | 2 | 1 |
108,050 | 3.56785 | 1.311 | 1.18482 | 1.4249 | 81.79 | -0.254 | 0.0705 | 0.3245 | 1,122.3288 | 0.184008 | -387.045602 | -387.037697 | -387.036753 | -387.077875 | 31.794 | OCC12CC3CC(C1)C23 | OCC12CC3CC(C1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CC3CC1C23 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
12,578 | 2.95124 | 2.06637 | 1.244 | 5.5752 | 74.69 | -0.2112 | -0.007 | 0.2042 | 958.1408 | 0.142519 | -363.924854 | -363.916536 | -363.915592 | -363.957568 | 30.516 | CC1=C(N)CCC1=O | CC1=C(N)CCC1=O | true | CC1CCC(C)C1C | O=C1C=CCC1 | 111.144 | 31.1284 | 0.582 | 2 | 1 |
115,986 | 2.19833 | 1.52302 | 0.96097 | 0.6421 | 80.66 | -0.239 | -0.0283 | 0.2107 | 1,218.92 | 0.134143 | -421.792553 | -421.78363 | -421.782686 | -421.826531 | 32.305 | COC1OCC=C1C#C | C#CC1=CCOC1OC | false | CCC1CCCC1CC | C1=CCOC1 | 124.139 | 33.665 | 0.5487 | 2 | 0 |
7,080 | 2.21775 | 1.82841 | 1.14835 | 4.6606 | 66.17 | -0.2466 | -0.0177 | 0.2288 | 1,057.5653 | 0.139868 | -401.038147 | -401.028903 | -401.027958 | -401.07336 | 31.496 | CC(CC=O)NC=O | CC(CC=O)NC=O | true | CCCC(C)CCC | 115.132 | 29.3427 | -0.2901 | 2 | 1 | |
2,763 | 4.03936 | 2.53222 | 1.78946 | 2.6365 | 55.74 | -0.2541 | 0.0219 | 0.2759 | 697.8529 | 0.099905 | -344.382663 | -344.375474 | -344.374529 | -344.414103 | 25.302 | OC1COC1C#C | C#CC1OCC1O | false | CCC1CCC1C | C1COC1 | 98.101 | 24.5798 | -0.6207 | 2 | 1 |
89,019 | 4.03246 | 0.74582 | 0.66834 | 2.4369 | 76.64 | -0.2612 | 0.0601 | 0.3214 | 1,699.9975 | 0.170027 | -440.320736 | -440.310665 | -440.309721 | -440.357461 | 36.041 | CC1CC1COC(N)=O | CC1CC1COC(N)=O | true | CC(C)CCC1CC1C | C1CC1 | 129.159 | 32.8064 | 0.7377 | 2 | 1 |
590 | 11.0212 | 1.70786 | 1.62134 | 1.0196 | 61.14 | -0.2296 | 0.0931 | 0.3227 | 802.0898 | 0.154458 | -251.727632 | -251.720578 | -251.719634 | -251.758499 | 25.133 | CCCN1CC1 | CCCN1CC1 | true | CCCC1CC1 | C1CN1 | 85.15 | 26.731 | 0.712 | 1 | 0 |
101,343 | 2.43049 | 1.03633 | 0.8967 | 1.7631 | 82.8 | -0.2523 | 0.0775 | 0.3298 | 1,471.3938 | 0.202784 | -425.398651 | -425.387734 | -425.38679 | -425.435372 | 38.825 | CCC1OC1C(C)OC | CCC1OC1C(C)OC | true | CCC(C)C1CC1CC | C1CO1 | 130.187 | 35.423 | 1.1987 | 2 | 0 |
28,008 | 3.72306 | 1.11709 | 0.86009 | 3.0477 | 75.16 | -0.1984 | -0.0197 | 0.1787 | 1,250.7915 | 0.113089 | -453.989756 | -453.981364 | -453.98042 | -454.022492 | 31.506 | NC1=CN(C=O)C=C1O | Nc1cn(C=O)cc1O | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 126.115 | 32.6577 | -0.1858 | 4 | 2 |
118,415 | 2.248 | 0.77357 | 0.59659 | 2.2418 | 84.96 | -0.2471 | 0.0416 | 0.2887 | 1,890.7402 | 0.178827 | -424.1857 | -424.174012 | -424.173068 | -424.224391 | 39.312 | COC(CCO)C#CC | CC#CC(CCO)OC | false | CCCC(CC)CCC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
124,481 | 2.3972 | 1.29318 | 1.03202 | 2.6821 | 85.16 | -0.2216 | 0.0296 | 0.2512 | 1,282.6525 | 0.182923 | -383.309935 | -383.300056 | -383.299111 | -383.345853 | 35.698 | CC(C)C1=C(C)C=NN1 | Cc1cn[nH]c1C(C)C | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 124.187 | 37.4137 | 1.84152 | 1 | 1 |
1,735 | 5.25213 | 1.79579 | 1.6259 | 1.9521 | 62.32 | -0.2586 | 0.0478 | 0.3065 | 800.8411 | 0.122385 | -308.46712 | -308.459489 | -308.458545 | -308.498736 | 27.851 | CC1(CC#C)CO1 | C#CCC1(C)CO1 | false | CCCC1(C)CC1 | C1CO1 | 96.129 | 27.807 | 0.7986 | 1 | 0 |
112,023 | 3.45275 | 1.2813 | 1.12797 | 0.56 | 75.44 | -0.2338 | 0.0057 | 0.2395 | 1,126.4308 | 0.160761 | -423.000725 | -422.992903 | -422.991959 | -423.033063 | 30.705 | OCC1C=CC2CC1O2 | OCC1C=CC2CC1O2 | true | CCC1CCC2CC1C2 | C1=CC2CC(C1)O2 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
118,324 | 2.50216 | 1.05721 | 0.79392 | 1.2764 | 82.89 | -0.2496 | -0.0152 | 0.2344 | 1,498.6461 | 0.181596 | -420.449314 | -420.43899 | -420.438046 | -420.485367 | 36.84 | CCCN(C=O)C(C)=N | CCCN(C=O)C(C)=N | true | CCCC(CC)C(C)C | 128.175 | 36.4617 | 0.85197 | 2 | 1 | |
52,623 | 3.66456 | 0.78314 | 0.7455 | 5.6553 | 81.88 | -0.2677 | 0.0181 | 0.2858 | 1,582.808 | 0.143756 | -401.942722 | -401.931852 | -401.930908 | -401.979957 | 37.563 | CC#CC(C)(O)CC#N | CC#CC(C)(O)CC#N | true | CCCC(C)(C)CCC | 123.155 | 34.3038 | 0.67438 | 2 | 1 | |
132,265 | 2.02531 | 1.73278 | 0.93925 | 2.9705 | 75.03 | -0.2139 | -0.0398 | 0.1741 | 1,169.6518 | 0.111823 | -461.955077 | -461.947248 | -461.946304 | -461.987573 | 29.475 | CC1=CC(=N)OC(F)=C1 | Cc1cc(F)oc(=N)c1 | false | CC1CC(C)CC(C)C1 | N=c1cccco1 | 127.118 | 29.2577 | 1.20659 | 2 | 1 |
7,625 | 5.65754 | 1.15502 | 1.13627 | 4.9504 | 62.9 | -0.2444 | -0.0171 | 0.2273 | 1,047.3395 | 0.117748 | -399.843849 | -399.835718 | -399.834774 | -399.877584 | 28.854 | NC(=O)C1CC(=O)C1 | NC(=O)C1CC(=O)C1 | true | CC1CC(C(C)C)C1 | O=C1CCC1 | 113.116 | 26.9254 | -0.5492 | 2 | 1 |
131,847 | 5.97594 | 0.79271 | 0.71549 | 1.5593 | 63.01 | -0.2645 | -0.0769 | 0.1876 | 1,471.1077 | 0.09909 | -507.0551 | -507.046899 | -507.045955 | -507.089595 | 28.462 | OCCN=C1ON=NO1 | OCCN=c1onno1 | false | CCCCC1CCCC1 | N=c1onno1 | 131.091 | 24.0798 | -1.4444 | 6 | 1 |
26,802 | 3.79438 | 1.0897 | 0.84899 | 4.9125 | 77.05 | -0.1964 | -0.0163 | 0.1801 | 1,251.3568 | 0.102022 | -432.910838 | -432.902153 | -432.901209 | -432.944161 | 31.344 | NC1=C(O)C=C(N1)C#N | N#Cc1cc(O)c(N)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 123.115 | 31.5849 | 0.17418 | 3 | 3 |
74,389 | 3.21558 | 1.55651 | 1.21083 | 1.6135 | 84.78 | -0.2068 | 0.0043 | 0.2112 | 1,093.2888 | 0.171112 | -365.943301 | -365.935342 | -365.934397 | -365.975218 | 32.053 | CC1=CC2(C)C3CN2C13 | CC1=CC2(C)C3CN2C13 | true | CC1CC2(C)C3CC2C13 | C1=CC2C3CN2C13 | 121.183 | 36.146 | 1.019 | 1 | 0 |
23,101 | 2.05493 | 1.71396 | 1.0954 | 4.7109 | 71.52 | -0.2538 | -0.0204 | 0.2334 | 1,101.0893 | 0.125359 | -434.031596 | -434.023263 | -434.022319 | -434.064916 | 30.705 | ON=C1CCNC1C#N | N#CC1NCCC1=NO | false | CCC1CCCC1CC | N=C1CCNC1 | 125.131 | 31.2422 | -0.29792 | 4 | 2 |
2,056 | 5.3113 | 2.74199 | 1.90934 | 2.1195 | 51.04 | -0.2799 | -0.0294 | 0.2506 | 626.1609 | 0.091807 | -360.559076 | -360.55341 | -360.552466 | -360.588698 | 20.591 | O=C1CCN=CO1 | O=C1CCN=CO1 | true | CC1CCCCC1 | O=C1CCN=CO1 | 99.089 | 24.068 | -0.0384 | 3 | 0 |
40,924 | 3.69171 | 1.27038 | 1.15387 | 1.5149 | 81.62 | -0.2334 | 0.0703 | 0.3037 | 1,151.7892 | 0.183572 | -387.046974 | -387.039004 | -387.03806 | -387.0801 | 31.154 | C1CC2(CC3CCC23)O1 | C1CC2(CC3CCC32)O1 | false | C1CC2(C1)CC1CCC12 | C1CC2(CC3CCC32)O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
68,354 | 2.82447 | 1.73686 | 1.29268 | 1.0894 | 81.74 | -0.2111 | -0.0316 | 0.1796 | 1,009.7319 | 0.161468 | -385.888482 | -385.881105 | -385.880161 | -385.91962 | 30.938 | OC12CC(C1)C=CC=C2 | OC12C=CC=CC(C1)C2 | false | CC12CCCCC(C1)C2 | C1=CC2CC(C=C1)C2 | 122.167 | 35.9538 | 1.2535 | 1 | 1 |
61,599 | 3.19199 | 0.81377 | 0.70429 | 4.261 | 87.02 | -0.2791 | 0.04 | 0.3191 | 1,651.1776 | 0.193192 | -367.225824 | -367.215537 | -367.214593 | -367.261717 | 37.421 | CC(CC1CC1C)C#N | CC(C#N)CC1CC1C | false | CCC(C)CC1CC1C | C1CC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
90,620 | 4.04514 | 1.21032 | 1.13446 | 0.889 | 74.75 | -0.236 | 0.0714 | 0.3074 | 1,140.6591 | 0.158579 | -422.964399 | -422.956339 | -422.955395 | -422.996494 | 32.136 | CC1OC2C1C1CC21O | CC1OC2C1C1CC12O | false | CC1CC2C1C1CC21C | C1OC2C1C1CC12 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
96,236 | 2.2079 | 1.51981 | 1.05216 | 1.2361 | 87.52 | -0.241 | 0.0212 | 0.2622 | 1,244.5692 | 0.206622 | -388.293225 | -388.283937 | -388.282993 | -388.327114 | 35.905 | CC1COCC=CC1C | CC1C=CCOCC1C | false | CC1CCCCCC1C | C1=CCOCCC1 | 126.199 | 38.287 | 1.845 | 1 | 0 |
90,498 | 3.48284 | 1.16945 | 0.97034 | 3.7922 | 74.97 | -0.2381 | 0.0054 | 0.2435 | 1,212.2894 | 0.145735 | -439.059174 | -439.05019 | -439.049246 | -439.092744 | 33.152 | CC12C(CC1O)N2C=O | CC12C(O)CC1N2C=O | false | CCC1C2CC(C)C12C | C1CC2NC12 | 127.143 | 30.7198 | -0.6497 | 2 | 1 |
110,233 | 1.95867 | 1.52332 | 1.01802 | 2.4255 | 76.94 | -0.2376 | -0.0086 | 0.229 | 1,228.071 | 0.157481 | -423.017638 | -423.008616 | -423.007672 | -423.051581 | 34.145 | CCC1C2C(=O)CC12O | CCC1C2C(=O)CC12O | true | CCC1C2C(C)CC12C | O=C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
130,652 | 5.2457 | 1.33382 | 1.07063 | 2.8285 | 65.33 | -0.2434 | -0.0313 | 0.2121 | 1,010.1813 | 0.092335 | -448.953024 | -448.946526 | -448.945582 | -448.984107 | 24.596 | O=C1CN2N=NC=C2N1 | O=C1Cn2nncc2N1 | false | CC1CC2CCCC2C1 | O=C1Cn2nncc2N1 | 124.103 | 28.6517 | -0.7698 | 4 | 1 |
18,087 | 4.71756 | 1.14018 | 1.10377 | 0.4297 | 70.91 | -0.2259 | 0.0764 | 0.3024 | 1,141.7242 | 0.166134 | -365.004046 | -364.995973 | -364.995029 | -365.037019 | 29.963 | OCCC1C2CCN12 | OCCC1C2CCN12 | true | CCCC1C2CCC12 | C1CN2CC12 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
98,479 | 2.1893 | 1.47548 | 0.98978 | 1.3009 | 72.93 | -0.2633 | 0.0065 | 0.2698 | 1,231.2231 | 0.158039 | -460.181536 | -460.171893 | -460.170949 | -460.216346 | 34.787 | COC(=O)C1(CO)CC1 | COC(=O)C1(CO)CC1 | true | CCC(C)C1(CC)CC1 | C1CC1 | 130.143 | 30.7688 | -0.0681 | 3 | 1 |
83,080 | 2.53532 | 1.74932 | 1.54326 | 4.3989 | 72.39 | -0.2139 | -0.0197 | 0.1942 | 943.548 | 0.137531 | -418.006913 | -417.999273 | -417.998329 | -418.038724 | 29.644 | CC1C2NC=NC1C2=O | CC1C2N=CNC1C2=O | false | CC1C2CCCC1C2C | O=C1C2CC1NC=N2 | 124.143 | 33.3747 | -0.4261 | 3 | 1 |
17,890 | 3.8379 | 1.93441 | 1.73722 | 1.6002 | 66.63 | -0.2417 | 0.0893 | 0.331 | 834.1901 | 0.155575 | -384.915691 | -384.908868 | -384.907923 | -384.946277 | 27.213 | CC1C2CC1OCO2 | CC1C2CC1OCO2 | true | CC1C2CCCC1C2 | C1OC2CC(C2)O1 | 114.144 | 28.394 | 0.7677 | 2 | 0 |
67,194 | 2.9657 | 1.4721 | 1.21054 | 1.2781 | 81.7 | -0.2338 | 0.0473 | 0.2812 | 1,076.1293 | 0.14712 | -364.715116 | -364.707124 | -364.70618 | -364.747372 | 31.416 | CC12C3C(C#C)C1CN23 | C#CC1C2CN3C1C23C | false | CCC1C2CC3C1C23C | C1C2CN3C1C23 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
103,010 | 2.13203 | 1.39891 | 1.17726 | 4.2441 | 74.35 | -0.229 | 0.0083 | 0.2373 | 1,150.5249 | 0.14707 | -435.228839 | -435.21886 | -435.217916 | -435.263416 | 35.859 | COC1(C#N)C(N)C1N | COC1(C#N)C(N)C1N | true | CCC1(CC)C(C)C1C | C1CC1 | 127.147 | 31.3038 | -1.43662 | 4 | 2 |
60,650 | 3.39743 | 1.03847 | 0.91051 | 2.6741 | 76.3 | -0.2385 | 0.0275 | 0.266 | 1,336.7064 | 0.169756 | -440.286748 | -440.276931 | -440.275987 | -440.322622 | 34.413 | CN(C1COC1)C(C)=O | CC(=O)N(C)C1COC1 | false | CC(C)C(C)C1CCC1 | C1COC1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
105,063 | 2.58097 | 1.33823 | 1.04107 | 2.3277 | 78.51 | -0.24 | 0.0672 | 0.3072 | 1,214.3889 | 0.180903 | -424.183439 | -424.173893 | -424.172949 | -424.217643 | 37.003 | OCC1(CC1)C1(O)CC1 | OCC1(C2(O)CC2)CC1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CC1 | 128.171 | 32.9366 | 0.2838 | 2 | 2 |
18,618 | 2.81361 | 2.34914 | 1.74571 | 3.8489 | 67.39 | -0.2424 | -0.0025 | 0.2399 | 820.695 | 0.143165 | -363.87754 | -363.870251 | -363.869307 | -363.909235 | 27.46 | CC1C2CCC(=O)N12 | CC1C2CCC(=O)N12 | true | CC1CCC2C(C)C12 | O=C1CCC2CN12 | 111.144 | 29.33 | 0.3795 | 1 | 0 |
17,837 | 5.15025 | 1.47621 | 1.24892 | 3.0395 | 66.07 | -0.2311 | 0.0364 | 0.2674 | 965.4998 | 0.131419 | -379.913049 | -379.905693 | -379.904749 | -379.94501 | 27.817 | NC(=O)N1C2CCC12 | NC(=O)N1C2CCC21 | false | CC(C)C1C2CCC21 | C1CC2NC12 | 112.132 | 28.2324 | -0.0883 | 1 | 1 |
28,719 | 6.28225 | 0.83937 | 0.75828 | 2.3896 | 76.47 | -0.2147 | 0.004 | 0.2187 | 1,462.3107 | 0.124763 | -434.102462 | -434.093847 | -434.092903 | -434.136642 | 30.532 | CC1=NC=C(N1)OC=N | Cc1ncc(OC=N)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 125.131 | 32.7364 | 0.70399 | 3 | 2 |
16,700 | 3.32253 | 1.85385 | 1.59383 | 1.2352 | 74.29 | -0.2559 | 0.0834 | 0.3392 | 910.5109 | 0.179002 | -348.994633 | -348.987231 | -348.986287 | -349.025716 | 29.93 | CC1C2CC1C(O)C2 | CC1C2CC(O)C1C2 | false | CC1CC2CC1C2C | C1CC2CC1C2 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
83,830 | 2.02912 | 1.71139 | 1.24351 | 3.313 | 82.48 | -0.2296 | -0.0091 | 0.2205 | 1,121.603 | 0.184272 | -387.118595 | -387.110189 | -387.109245 | -387.151525 | 32.903 | CC1C2CCCC(=O)C12 | CC1C2CCCC(=O)C12 | true | CC1CCCC2C(C)C12 | O=C1CCCC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
58,935 | 3.33861 | 1.23898 | 1.15345 | 1.8503 | 81.11 | -0.2241 | 0.0794 | 0.3034 | 1,177.1865 | 0.181813 | -387.027774 | -387.019273 | -387.018329 | -387.060829 | 33.368 | CC(C)C12CC3OC1C23 | CC(C)C12CC3OC1C32 | false | CC(C)C12CC3CC1C32 | C1C2OC3C1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
91,731 | 2.61471 | 1.59431 | 1.48383 | 3.2988 | 66.53 | -0.2328 | -0.0169 | 0.2159 | 960.5454 | 0.137368 | -458.985592 | -458.978282 | -458.977338 | -459.017399 | 28.958 | OC1CC2OC1CC2=O | O=C1CC2OC1CC2O | false | CC1CC2CC1CC2C | O=C1CC2CCC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
42,344 | 3.09045 | 1.07561 | 0.95995 | 2.1762 | 76.53 | -0.2468 | -0.0332 | 0.2136 | 1,299.5119 | 0.158835 | -423.005633 | -422.996899 | -422.995954 | -423.040784 | 31.58 | O=C(C1CO1)C1CCC1 | O=C(C1CCC1)C1CO1 | false | CC(C1CCC1)C1CC1 | O=C(C1CCC1)C1CO1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
105,340 | 2.42574 | 1.50111 | 1.15444 | 1.8775 | 68.4 | -0.2745 | 0.0142 | 0.2887 | 1,072.0297 | 0.123555 | -437.847719 | -437.83944 | -437.838495 | -437.880776 | 30.664 | OCC1(CC2OC12)C#N | N#CC1(CO)CC2OC21 | false | CCC1(CC)CC2CC21 | C1CC2OC12 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
65,857 | 2.65187 | 1.31548 | 1.18175 | 3.391 | 71.83 | -0.2594 | 0.0102 | 0.2695 | 1,101.0709 | 0.123024 | -437.863156 | -437.854578 | -437.853633 | -437.896369 | 32.297 | OC1(COC(=N)C1)C#C | C#CC1(O)COC(=N)C1 | false | CCC1(C)CCC(C)C1 | N=C1CCCO1 | 125.127 | 32.0785 | -0.25173 | 3 | 2 |
116,728 | 2.64518 | 0.7241 | 0.57253 | 2.4759 | 89.18 | -0.2456 | -0.0219 | 0.2237 | 1,843.2559 | 0.120708 | -400.681025 | -400.670807 | -400.669863 | -400.717727 | 34.631 | COC=NCC#CC#C | C#CC#CCN=COC | false | CCCCCCCCC | 121.139 | 36.977 | 0.2977 | 2 | 0 | |
63,909 | 2.90526 | 1.43773 | 1.29762 | 1.1196 | 84.26 | -0.2305 | 0.0163 | 0.2468 | 1,105.0846 | 0.182085 | -387.087794 | -387.079223 | -387.078279 | -387.120334 | 34.421 | CC1(C)OC2CC2C=C1 | CC1(C)C=CC2CC2O1 | false | CC1(C)CCC2CC2C1 | C1=CC2CC2OC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
90,868 | 2.68313 | 1.71333 | 1.51946 | 1.689 | 80.22 | -0.2258 | 0.0806 | 0.3064 | 997.8014 | 0.185276 | -387.064202 | -387.056785 | -387.055841 | -387.095609 | 30.77 | CC1CC2C3OC(C1)C23 | CC1CC2OC3C(C1)C23 | false | CC1CC2CC3C(C1)C23 | C1CC2OC3C(C1)C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
105,516 | 1.70535 | 1.61357 | 1.09212 | 1.4686 | 88.25 | -0.2587 | 0.071 | 0.3296 | 1,295.8101 | 0.227849 | -389.487004 | -389.476498 | -389.475554 | -389.521913 | 40.224 | CCC1(CCC1)C(C)O | CCC1(C(C)O)CCC1 | false | CCC1(C(C)C)CCC1 | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
45,877 | 2.61086 | 1.80056 | 1.24695 | 2.0656 | 73.58 | -0.2443 | -0.0218 | 0.2225 | 992.4787 | 0.126892 | -434.053884 | -434.046472 | -434.045528 | -434.086091 | 28.192 | N=C1NC=NCC2OC12 | N=C1NC=NCC2OC12 | true | CC1CCCCC2CC12 | N=C1NC=NCC2OC12 | 125.131 | 32.8824 | -0.63743 | 3 | 2 |
22,563 | 2.057 | 1.4586 | 0.98606 | 0.844 | 85.68 | -0.2382 | 0.0109 | 0.2491 | 1,292.2048 | 0.19202 | -404.30824 | -404.297952 | -404.297008 | -404.343207 | 38.469 | CC1C(C)C(=NO)C1C | CC1C(=NO)C(C)C1C | false | CCC1C(C)C(C)C1C | N=C1CCC1 | 127.187 | 36.7135 | 1.7385 | 2 | 1 |
103,346 | 2.88268 | 1.41298 | 1.13328 | 2.1205 | 79.26 | -0.2455 | 0.0758 | 0.3213 | 1,150.7127 | 0.180994 | -424.156602 | -424.14732 | -424.146376 | -424.190553 | 35.503 | COC1(C)C2CC1C2O | COC1(C)C2CC1C2O | true | CCC1(C)C2CC1C2C | C1C2CC1C2 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
125,311 | 3.28639 | 1.64657 | 1.11215 | 5.2079 | 77.66 | -0.2296 | -0.0327 | 0.1969 | 1,045.3473 | 0.126939 | -396.944747 | -396.937653 | -396.936709 | -396.976228 | 27.137 | CC1=CCN2N=NC=C12 | CC1=CCn2nncc21 | false | CC1CCC2CCCC12 | C1=Cc2cnnn2C1 | 121.143 | 33.673 | 0.695 | 3 | 0 |
61,752 | 2.94542 | 1.00195 | 0.85065 | 2.8556 | 67.8 | -0.2596 | -0.1131 | 0.1465 | 1,335.3237 | 0.121277 | -475.065704 | -475.056043 | -475.055099 | -475.101187 | 32.984 | CC(NC=O)C(=O)C=O | CC(NC=O)C(=O)C=O | true | CCCC(C)C(C)CC | 129.115 | 29.7327 | -1.1111 | 3 | 1 | |
94,482 | 3.17993 | 1.10083 | 0.92948 | 2.0166 | 71.8 | -0.2482 | 0.0098 | 0.258 | 1,248.7738 | 0.124021 | -434.057718 | -434.048651 | -434.047706 | -434.092464 | 31.705 | OC1CNC1=NCC#N | N#CCN=C1NCC1O | false | CCCCC1CCC1C | N=C1CCN1 | 125.131 | 31.9245 | -1.12742 | 3 | 2 |
130,453 | 6.2979 | 0.78559 | 0.71744 | 20.3686 | 86.77 | -0.1198 | -0.0597 | 0.06 | 1,531.9659 | 0.13801 | -451.222784 | -451.214157 | -451.213213 | -451.25707 | 31.157 | [NH3+]CCC1=NOC(=N)[N-]1 | N=c1[n-]c(CC[NH3+])no1 | false | CCCC1CCC(C)C1 | N=c1[n-]cno1 | 128.135 | 27.1368 | -2.10433 | 3 | 2 |
113,552 | 2.76181 | 1.11966 | 1.0172 | 2.7248 | 83.47 | -0.2379 | 0.0815 | 0.3195 | 1,323.7779 | 0.193565 | -404.310467 | -404.301124 | -404.30018 | -404.344615 | 35.78 | CCN1CC11CCC1O | CCN1CC12CCC2O | false | CCC1CC12CCC2C | C1CC2(C1)CN2 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
46,180 | 1.89367 | 1.68857 | 1.33566 | 4.3991 | 62.12 | -0.3125 | -0.0914 | 0.2211 | 989.217 | 0.063643 | -451.533478 | -451.525463 | -451.524519 | -451.566695 | 27.446 | O=C1COC1(C#N)C#N | N#CC1(C#N)OCC1=O | false | CCC1(CC)CCC1C | O=C1COC1 | 122.083 | 24.916 | -0.62834 | 4 | 0 |
114,123 | 4.62838 | 0.85713 | 0.80853 | 2.3123 | 82.37 | -0.2307 | 0.0571 | 0.2878 | 1,508.3497 | 0.193591 | -404.301799 | -404.292072 | -404.291128 | -404.336739 | 36.158 | CCC1CC2(CO)CN12 | CCC1CC2(CO)CN12 | true | CCC1CC2(CC)CC12 | C1CN2CC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
34,593 | 3.50992 | 1.29791 | 1.11629 | 0.935 | 90.26 | -0.2198 | -0.0173 | 0.2025 | 1,138.3144 | 0.16095 | -348.726794 | -348.719259 | -348.718315 | -348.758477 | 30.937 | C#CC1=CCC2CC1C2 | C#CC1=CCC2CC1C2 | true | CCC1CCC2CC1C2 | C1=CC2CC(C1)C2 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
97,451 | 6.79983 | 0.56339 | 0.53923 | 2.7719 | 88.82 | -0.2449 | 0.0278 | 0.2727 | 2,112.8153 | 0.193087 | -404.332982 | -404.32286 | -404.321916 | -404.369943 | 35.572 | CN=COCC1CCC1 | CN=COCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
132,981 | 3.34291 | 1.38365 | 0.98455 | 4.2733 | 72.86 | -0.215 | -0.0434 | 0.1716 | 1,113.0483 | 0.114033 | -458.141709 | -458.13413 | -458.133186 | -458.173962 | 28.47 | CN1C=CC(F)=NC1=N | Cn1ccc(F)nc1=N | false | CC1CCC(C)C(C)C1 | N=c1nccc[nH]1 | 127.122 | 29.0207 | 0.03867 | 3 | 1 |
19,460 | 4.06767 | 1.84017 | 1.70715 | 2.2476 | 63.87 | -0.2713 | 0.013 | 0.2844 | 794.3989 | 0.121262 | -362.656211 | -362.649952 | -362.649008 | -362.686603 | 24.334 | N#CC1C2CCC1O2 | N#CC1C2CCC1O2 | true | CCC1C2CCC1C2 | C1CC2CC1O2 | 109.128 | 26.998 | 0.68738 | 2 | 0 |
55,631 | 2.82301 | 1.00539 | 0.89392 | 3.2101 | 79.68 | -0.2619 | -0.0309 | 0.231 | 1,387.5549 | 0.167194 | -403.196281 | -403.185525 | -403.184581 | -403.232889 | 38.164 | CC(=O)CC(C)(C)C#N | CC(=O)CC(C)(C)C#N | true | CCC(C)(C)CC(C)C | 125.171 | 34.692 | 1.51528 | 2 | 0 | |
25,158 | 3.38594 | 1.221 | 0.93516 | 2.8908 | 73.81 | -0.1945 | 0.0267 | 0.2212 | 1,191.2232 | 0.11205 | -416.785685 | -416.777405 | -416.776461 | -416.819695 | 30.365 | N=C1OC=CN1CC#C | C#CCn1ccoc1=N | false | CCCC1CCCC1C | N=c1[nH]cco1 | 122.127 | 31.3857 | 0.19377 | 3 | 1 |
82,641 | 1.99433 | 1.74543 | 1.53058 | 0.9259 | 82.57 | -0.2283 | 0.078 | 0.3064 | 1,061.0682 | 0.181754 | -387.047084 | -387.038225 | -387.03728 | -387.0798 | 34.84 | CC1C2CC3C2(C)C13O | CC1C2CC3C2(C)C13O | true | CC1C2CC3C1(C)C23C | C1C2CC3C1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
43,285 | 3.09838 | 1.60263 | 1.10087 | 3.3943 | 84.74 | -0.2257 | -0.0625 | 0.1632 | 1,065.0556 | 0.138459 | -384.735832 | -384.728865 | -384.72792 | -384.767228 | 27.7 | O=C1C=CC2=CCCC12 | O=C1C=CC2=CCCC12 | true | CC1CCC2CCCC12 | O=C1C=CC2=CCCC12 | 120.151 | 34.954 | 1.4617 | 1 | 0 |
6,414 | 3.71946 | 0.88556 | 0.86583 | 0.0392 | 89.05 | -0.2943 | 0.0792 | 0.3736 | 1,551.254 | 0.244501 | -315.492776 | -315.481721 | -315.480777 | -315.528973 | 40.391 | CCC(C)CC(C)C | CCC(C)CC(C)C | true | CCC(C)CC(C)C | 114.232 | 38.91 | 3.0786 | 0 | 0 | |
40,409 | 4.01243 | 1.23192 | 1.09336 | 1.636 | 80.03 | -0.2283 | 0.0186 | 0.2469 | 1,141.3613 | 0.160333 | -385.863777 | -385.856195 | -385.855251 | -385.895931 | 30.109 | C1OC1C12CC1C=CC2 | C1=CC2CC2(C2CO2)C1 | false | C1CC2CC2(C2CC2)C1 | C1=CC2CC2(C2CO2)C1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
53,485 | 3.81228 | 0.75178 | 0.73302 | 0.9158 | 94.16 | -0.2443 | 0.0438 | 0.2882 | 1,668.45 | 0.177889 | -349.909348 | -349.897893 | -349.896949 | -349.947759 | 40.723 | CC#CCC(C)(C)C#C | C#CC(C)(C)CC#CC | false | CCCCC(C)(C)CC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
70,521 | 2.42846 | 1.72478 | 1.25321 | 1.0526 | 83.3 | -0.2344 | 0.0222 | 0.2566 | 1,088.1949 | 0.183508 | -387.080599 | -387.072357 | -387.071413 | -387.112832 | 33.224 | CC12CC1CC=CCO2 | CC12CC1CC=CCO2 | true | CC12CCCCCC1C2 | C1=CCC2CC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
122,748 | 7.0006 | 0.40515 | 0.39651 | 1.233 | 87.13 | -0.2492 | 0.0319 | 0.281 | 2,772.4333 | 0.178885 | -424.177326 | -424.165754 | -424.16481 | -424.216493 | 38.532 | CCCOCC#CCO | CCCOCC#CCO | true | CCCCCCCCC | 128.171 | 35.9718 | 0.4087 | 2 | 1 | |
60,500 | 2.07463 | 1.44334 | 0.93241 | 3.7523 | 77.26 | -0.2831 | -0.0825 | 0.2006 | 1,257.7648 | 0.145747 | -401.959471 | -401.949925 | -401.94898 | -401.994762 | 33.878 | CC(C1CC1)C(=O)C#N | CC(C(=O)C#N)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
27,126 | 3.21147 | 1.19035 | 0.90811 | 3.9092 | 66.07 | -0.2077 | -0.0078 | 0.1999 | 1,205.4819 | 0.100619 | -473.855312 | -473.847134 | -473.84619 | -473.888966 | 29.227 | NC1=C(OC=O)OC=C1 | Nc1ccoc1OC=O | false | CCCC1CCCC1C | c1ccoc1 | 127.099 | 29.8124 | 0.397 | 4 | 1 |
121,990 | 5.52573 | 0.51576 | 0.49513 | 3.3059 | 81.08 | -0.2266 | -0.0248 | 0.2018 | 2,184.0495 | 0.190708 | -441.466456 | -441.455164 | -441.45422 | -441.504424 | 38.628 | CN(CCCO)CC=O | CN(CC=O)CCCO | false | CCCCC(C)CCC | 131.175 | 35.2638 | -0.5005 | 3 | 1 | |
94,676 | 2.31981 | 1.55843 | 1.1421 | 0.1904 | 92.4 | -0.2461 | 0.0822 | 0.3283 | 1,227.096 | 0.229128 | -352.379561 | -352.369912 | -352.368967 | -352.412911 | 38.516 | CC1CCC2(C)CC12C | CC1CCC2(C)CC12C | true | CC1CCC2(C)CC12C | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
101,901 | 3.6104 | 0.56997 | 0.51286 | 3.3222 | 84.65 | -0.2453 | -0.0164 | 0.2289 | 2,156.2662 | 0.202008 | -425.434648 | -425.423201 | -425.422257 | -425.472961 | 39.268 | COC(C)CCCC=O | COC(C)CCCC=O | true | CCCCCC(C)CC | 130.187 | 36.386 | 1.3905 | 2 | 0 | |
92,866 | 2.37593 | 1.82231 | 1.04699 | 5.1239 | 79.05 | -0.2238 | -0.0722 | 0.1515 | 1,105.3091 | 0.137285 | -418.043088 | -418.034732 | -418.033788 | -418.076495 | 30.441 | CN1CC=CC(=O)C1=N | CN1CC=CC(=O)C1=N | true | CC1CCCC(C)C1C | N=C1NCC=CC1=O | 124.143 | 34.5037 | 0.03437 | 2 | 1 |
67,927 | 1.9763 | 1.80066 | 1.15935 | 4.7429 | 67.19 | -0.2639 | -0.0365 | 0.2274 | 1,038.0238 | 0.099547 | -436.678129 | -436.670196 | -436.669252 | -436.710729 | 29.568 | OC12CC(=O)C1C2C#N | N#CC1C2C(=O)CC12O | false | CCC1C2C(C)CC12C | O=C1CC2CC12 | 123.111 | 27.1668 | -0.54012 | 3 | 1 |
64,552 | 2.71717 | 1.541 | 1.12737 | 3.3228 | 73.65 | -0.2552 | -0.0371 | 0.2181 | 1,073.7593 | 0.134215 | -421.797533 | -421.789251 | -421.788307 | -421.830488 | 31.073 | CC1(C=O)C2CC1C2=O | CC1(C=O)C2CC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1C2 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
1,125 | 4.87307 | 1.71279 | 1.48636 | 2.2997 | 57.6 | -0.2643 | 0.0599 | 0.3242 | 869.2448 | 0.135443 | -362.972786 | -362.964484 | -362.96354 | -363.005362 | 29.57 | CC(C)OC(N)=O | CC(C)OC(N)=O | true | CC(C)CC(C)C | 103.121 | 25.8044 | 0.4901 | 2 | 1 | |
45,670 | 3.25769 | 1.72831 | 1.14522 | 1.3796 | 74.6 | -0.2331 | -0.026 | 0.207 | 998.3414 | 0.116138 | -413.022316 | -413.01555 | -413.014606 | -413.053651 | 25.89 | N=C1CN=C2CN=CN12 | N=C1CN=C2CN=CN12 | true | CC1CCC2CCCC12 | N=C1CN=C2CN=CN12 | 122.131 | 35.2267 | -0.28033 | 3 | 1 |
103,353 | 2.92311 | 1.41815 | 1.11728 | 3.6942 | 64.38 | -0.2446 | 0.0446 | 0.2892 | 1,083.0092 | 0.134737 | -496.014565 | -496.006399 | -496.005455 | -496.047005 | 32.122 | OCC1(O)C2OC1C2O | OCC1(O)C2OC1C2O | true | CCC1(C)C2CC1C2C | C1C2CC1O2 | 132.115 | 26.7034 | -2.1483 | 4 | 3 |
88,519 | 2.56139 | 1.27326 | 1.11036 | 3.8113 | 68.72 | -0.2549 | -0.0513 | 0.2036 | 1,158.5908 | 0.132477 | -458.919704 | -458.910616 | -458.909672 | -458.954586 | 32.263 | CC1OC1C1(CO1)C=O | CC1OC1C1(C=O)CO1 | false | CCC1(C2CC2C)CC1 | C1OC1C1CO1 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
104,352 | 2.49259 | 1.48237 | 1.19579 | 4.8467 | 74.75 | -0.2482 | 0.0242 | 0.2724 | 1,115.7764 | 0.172295 | -440.339588 | -440.330651 | -440.329707 | -440.372869 | 34.053 | CC1(CO)CCNC1=O | CC1(CO)CCNC1=O | true | CCC1(C)CCCC1C | O=C1CCCN1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
11,696 | 5.97368 | 1.39637 | 1.29397 | 2.1449 | 57.3 | -0.2646 | -0.0699 | 0.1946 | 890.5882 | 0.081327 | -418.448668 | -418.441776 | -418.440832 | -418.480202 | 24.524 | O=CC12CC(=O)C1O2 | O=CC12CC(=O)C1O2 | true | CCC12CC(C)C1C2 | O=C1CC2OC12 | 112.084 | 23.292 | -0.7043 | 3 | 0 |
94,904 | 2.84173 | 1.67006 | 1.24559 | 4.4737 | 72.49 | -0.2406 | 0.0321 | 0.2727 | 1,023.9747 | 0.15031 | -439.101957 | -439.094487 | -439.093543 | -439.133828 | 29.183 | OC1COC2=NCCC12 | OC1COC2=NCCC21 | false | CC1CCC2CCCC12 | C1CC2CCOC2=N1 | 127.143 | 32.3678 | -0.2041 | 3 | 1 |
10,043 | 3.23932 | 1.35789 | 1.00081 | 1.2471 | 73.09 | -0.2605 | 0.0278 | 0.2883 | 1,144.5468 | 0.126368 | -346.519534 | -346.51022 | -346.509276 | -346.553678 | 32.938 | COC(CC#C)C#C | C#CCC(C#C)OC | false | CCCC(CC)CC | 108.14 | 33.08 | 0.6579 | 1 | 0 |
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