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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
71,195 | 2.74889 | 1.52504 | 1.24829 | 3.3951 | 71.76 | -0.2356 | -0.0275 | 0.2081 | 1,037.5493 | 0.134177 | -421.769699 | -421.761793 | -421.760848 | -421.802543 | 30.015 | CC12OC3C(C13)C2C=O | CC12OC3C(C1C=O)C32 | false | CCC1C2C3CC1(C)C32 | C1C2OC3C1C23 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
57,035 | 2.53712 | 1.34121 | 0.91874 | 3.5528 | 66.8 | -0.2727 | 0.0027 | 0.2753 | 1,196.4267 | 0.11054 | -457.739112 | -457.730277 | -457.729332 | -457.773341 | 31.447 | OC(C#C)C1COC1=O | C#CC(O)C1COC1=O | false | CCC(C)C1CCC1C | O=C1CCO1 | 126.111 | 29.2888 | -0.8465 | 3 | 1 |
90,623 | 4.05012 | 1.23208 | 1.15741 | 0.4879 | 78.69 | -0.2267 | 0.0609 | 0.2877 | 1,157.5981 | 0.170374 | -403.080252 | -403.071961 | -403.071017 | -403.112611 | 32.579 | CC1OC2C1N1CC21C | CC1OC2C1N1CC21C | true | CC1CC2C1C1CC21C | C1OC2C1N1CC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
79,996 | 2.67112 | 1.73447 | 1.52394 | 0.2954 | 86.91 | -0.2147 | 0.0115 | 0.2261 | 1,003.7741 | 0.184193 | -349.877989 | -349.870638 | -349.869693 | -349.90903 | 31.507 | CC1C2C=CC11CCC21 | CC1C2C=CC13CCC23 | false | CC1C2CCC13CCC23 | C1=CC23CCC2C1C3 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
122,257 | 2.88116 | 0.87037 | 0.73508 | 2.9188 | 73.86 | -0.2643 | -0.0001 | 0.2642 | 1,558.5379 | 0.145231 | -439.058938 | -439.049163 | -439.048219 | -439.094744 | 33.729 | COCCC1(CO1)C#N | COCCC1(C#N)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 127.143 | 30.789 | 0.31548 | 3 | 0 |
78,372 | 4.07611 | 1.17664 | 1.08182 | 1.0959 | 82.53 | -0.2175 | 0.0182 | 0.2358 | 1,165.7627 | 0.160549 | -385.838553 | -385.831087 | -385.830143 | -385.870167 | 30.489 | OC1C2C1C1=CCCC21 | OC1C2C3=CCCC3C12 | false | CC1C2C3CCCC3C12 | C1=C2C(CC1)C1CC21 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
18,989 | 3.89531 | 2.20836 | 2.08781 | 3.154 | 62.65 | -0.2364 | 0.0451 | 0.2814 | 725.1354 | 0.132203 | -383.661123 | -383.655083 | -383.654139 | -383.691825 | 23.552 | C1OC2C1C1COC21 | C1OC2C1C1COC12 | false | C1CC2C1C1CCC21 | C1OC2C1C1COC12 | 112.128 | 26.46 | 0.03 | 2 | 0 |
90,994 | 3.44344 | 1.50603 | 1.38029 | 1.8383 | 79.92 | -0.2353 | 0.085 | 0.3203 | 1,026.6681 | 0.186081 | -387.084689 | -387.077698 | -387.076754 | -387.115656 | 29.723 | CC1CC2C3CC1C2O3 | CC1CC2C3CC1C2O3 | true | CC1CC2C3CC1C2C3 | C1CC2C3CC1C2O3 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
80,407 | 2.50053 | 1.74299 | 1.28562 | 2.2265 | 75.03 | -0.2334 | -0.0151 | 0.2183 | 1,034.9653 | 0.159507 | -423.037858 | -423.029585 | -423.028641 | -423.070354 | 32.291 | CC12CC(C1)C(O)C2=O | CC12CC(C1)C(O)C2=O | true | CC1C2CC(C)(C2)C1C | O=C1CC2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
20,200 | 3.83014 | 2.62214 | 2.04541 | 1.0645 | 69.29 | -0.2206 | -0.0204 | 0.2002 | 704.176 | 0.133202 | -346.543428 | -346.537802 | -346.536858 | -346.572765 | 23.566 | C1C=C2COC3C1C23 | C1=C2COC3C(C1)C23 | false | C1CC2C3CCC1C23 | C1=C2COC3C(C1)C23 | 108.14 | 29.42 | 0.9613 | 1 | 0 |
113,031 | 5.10834 | 0.87937 | 0.80689 | 1.2391 | 84.6 | -0.2486 | 0.0046 | 0.2532 | 1,443.4096 | 0.158022 | -385.853172 | -385.844032 | -385.843088 | -385.887572 | 33.803 | COC1CC(C=C1)C#C | C#CC1C=CC(OC)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 122.167 | 36.877 | 1.2107 | 1 | 0 |
29,723 | 2.39872 | 1.65026 | 0.98892 | 0.6936 | 67.87 | -0.1762 | 0.0597 | 0.2359 | 1,134.5421 | 0.12481 | -471.240039 | -471.230786 | -471.229841 | -471.273958 | 33.507 | CN1C(O)=NC(O)=C1N | Cn1c(O)nc(O)c1N | false | CC1CC(C)C(C)C1C | c1c[nH]cn1 | 129.119 | 30.95 | -0.5865 | 5 | 3 |
87,136 | 2.66449 | 1.17223 | 1.13191 | 1.8202 | 85.16 | -0.2528 | 0.0834 | 0.3362 | 1,271.3503 | 0.203195 | -388.267324 | -388.257105 | -388.256161 | -388.302127 | 38.705 | CC1CC1(C)C1(C)CO1 | CC1CC1(C)C1(C)CO1 | true | CC1CC1(C)C1(C)CC1 | C1CC1C1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
105,552 | 1.91439 | 1.54531 | 1.29062 | 3.4368 | 78.82 | -0.2423 | 0.0217 | 0.2641 | 1,121.1235 | 0.145932 | -401.940272 | -401.930796 | -401.929852 | -401.974435 | 34.737 | CCC1(CNC1=O)C#C | C#CC1(CC)CNC1=O | false | CCC1(CC)CCC1C | O=C1CCN1 | 123.155 | 34.5667 | 0.1458 | 1 | 1 |
85,502 | 2.60805 | 1.28338 | 0.97912 | 3.0182 | 72.85 | -0.2474 | -0.0343 | 0.2131 | 1,209.4787 | 0.147295 | -439.144667 | -439.135786 | -439.134842 | -439.178987 | 32.306 | CC1NC(=O)CC1C=O | CC1NC(=O)CC1C=O | true | CCC1CC(C)CC1C | O=C1CCCN1 | 127.143 | 31.7757 | -0.2901 | 2 | 1 |
84,723 | 2.43855 | 1.66738 | 1.16382 | 0.548 | 90.58 | -0.2045 | -0.0196 | 0.1849 | 1,132.5812 | 0.184669 | -349.957372 | -349.949266 | -349.948322 | -349.98986 | 32.678 | CC1C=CC=CC2CC12 | CC1C=CC=CC2CC12 | true | CC1CCCCC2CC12 | C1=CCC2CC2C=C1 | 120.195 | 39.041 | 2.3846 | 0 | 0 |
36,143 | 3.96361 | 1.11003 | 0.98723 | 2.4301 | 73.37 | -0.2562 | 0.0427 | 0.2989 | 1,204.9398 | 0.134754 | -421.772277 | -421.76404 | -421.763096 | -421.805492 | 30.907 | C#CCC12COCC1O2 | C#CCC12COCC1O2 | true | CCCC12CCCC1C2 | C1OCC2OC12 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
83,762 | 2.40492 | 1.86272 | 1.42655 | 1.4255 | 73.77 | -0.2376 | 0.0724 | 0.31 | 983.8573 | 0.159558 | -422.995459 | -422.987459 | -422.986515 | -423.027583 | 31.527 | CC1C2OCC3C2C13O | CC1C2OCC3C2C13O | true | CC1C2CCC3C2C13C | C1OC2CC3C1C23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
103,605 | 2.48565 | 1.27157 | 1.11839 | 3.0691 | 75.72 | -0.2396 | -0.0319 | 0.2077 | 1,213.47 | 0.168977 | -440.284413 | -440.274534 | -440.27359 | -440.318951 | 36.412 | CC1NC(C)(CO)C1=O | CC1NC(C)(CO)C1=O | true | CCC1(C)CC(C)C1C | O=C1CNC1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
44,925 | 3.14705 | 1.48169 | 1.4639 | 3.9494 | 64.27 | -0.2577 | -0.0419 | 0.2158 | 935.144 | 0.114554 | -457.825988 | -457.819395 | -457.818451 | -457.857105 | 26.033 | O=C1CC2CC1OC2=O | O=C1OC2CC1CC2=O | false | CC1CC2CC1CC2C | O=C1OC2CC1CC2=O | 126.111 | 27.611 | -0.1091 | 3 | 0 |
37,733 | 3.3119 | 1.95366 | 1.49597 | 1.2734 | 78.3 | -0.2341 | 0.0938 | 0.3279 | 912.5572 | 0.162308 | -385.815953 | -385.809687 | -385.808742 | -385.846137 | 27.207 | C1C2C3C4CCOC13C24 | C1CC2C3C4CC3(O1)C24 | false | C1CC2C3C4CC3(C1)C24 | C1CC2C3C4CC3(O1)C24 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
72,008 | 2.76052 | 1.66686 | 1.21969 | 4.0473 | 67.58 | -0.2331 | -0.0279 | 0.2052 | 991.6067 | 0.110945 | -457.692313 | -457.684859 | -457.683915 | -457.724183 | 28.739 | OC12CC3OC1(C=O)C23 | O=CC12OC3CC1(O)C32 | false | CCC12CC3CC1(C)C32 | C1C2OC3C1C23 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
33,835 | 4.22101 | 1.1246 | 1.0257 | 4.9468 | 79.38 | -0.2399 | 0.0086 | 0.2485 | 1,177.8728 | 0.136578 | -380.822674 | -380.814956 | -380.814012 | -380.854832 | 30.28 | N#CC12CC1C1(CC1)N2 | N#CC12CC1C1(CC1)N2 | true | CCC12CC1C1(CC1)C2 | C1C2NC3(CC3)C12 | 120.155 | 31.5517 | 0.40448 | 2 | 1 |
124,265 | 2.84204 | 1.52314 | 0.99782 | 5.4362 | 70.16 | -0.2335 | -0.0458 | 0.1877 | 1,113.871 | 0.11364 | -454.000254 | -453.992292 | -453.991348 | -454.033158 | 29.295 | CC(=O)C1=CNN=C1O | CC(=O)c1c[nH]nc1O | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 126.115 | 30.257 | 0.3179 | 3 | 2 |
108,309 | 2.82888 | 1.34529 | 1.08966 | 2.5305 | 74.95 | -0.2262 | 0.0628 | 0.289 | 1,176.571 | 0.170829 | -440.23643 | -440.227588 | -440.226644 | -440.270015 | 33.634 | CC1OC2(CO)CNC12 | CC1OC2(CO)CNC12 | true | CCC12CCC1C(C)C2 | C1OC2CNC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
53,805 | 2.95766 | 1.33379 | 1.01077 | 2.4626 | 67.94 | -0.2396 | -0.0732 | 0.1664 | 1,152.407 | 0.122845 | -475.057488 | -475.048731 | -475.047787 | -475.091283 | 32.953 | NC(=O)C(=O)C1(O)CC1 | NC(=O)C(=O)C1(O)CC1 | true | CC(C)C(C)C1(C)CC1 | C1CC1 | 129.115 | 28.3852 | -1.4343 | 3 | 2 |
115,575 | 1.94451 | 1.57089 | 1.14115 | 1.6968 | 72.3 | -0.2466 | -0.0345 | 0.2121 | 1,159.91 | 0.155548 | -460.141827 | -460.13181 | -460.130866 | -460.178313 | 34.739 | COC1COC1(C)C=O | COC1COC1(C)C=O | true | CCC1CCC1(C)CC | C1COC1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
68,590 | 2.10819 | 1.92377 | 1.58019 | 2.2834 | 70.09 | -0.2419 | 0.055 | 0.2969 | 965.4008 | 0.158799 | -460.137132 | -460.128834 | -460.12789 | -460.169173 | 33.48 | CC1(O)C2CC1(O)CO2 | CC1(O)C2CC1(O)CO2 | true | CC12CCC(C1)C2(C)C | C1OC2CC1C2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
76,730 | 1.95602 | 1.80527 | 1.24424 | 1.4864 | 79.13 | -0.2404 | 0.0592 | 0.2996 | 1,117.8382 | 0.180823 | -424.204834 | -424.19521 | -424.194265 | -424.238502 | 36.991 | CC12CC1(C)C(O)C2O | CC12CC1(C)C(O)C2O | true | CC1C(C)C2(C)CC12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
94,060 | 4.23834 | 0.93915 | 0.81088 | 4.6182 | 83.34 | -0.2368 | 0.0293 | 0.2661 | 1,431.0479 | 0.184772 | -383.299665 | -383.290811 | -383.289867 | -383.333012 | 34.042 | CC1CCC(NC1)C#N | CC1CCC(C#N)NC1 | false | CCC1CCC(C)CC1 | C1CCNCC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
24,082 | 7.60649 | 0.82071 | 0.74422 | 3.9249 | 64.96 | -0.2438 | -0.0072 | 0.2366 | 1,396.0337 | 0.09002 | -452.7712 | -452.763614 | -452.76267 | -452.804598 | 26.397 | N#CCOC1=NC=CO1 | N#CCOc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 124.099 | 27.611 | 0.57698 | 4 | 0 |
69,038 | 2.90944 | 1.3983 | 1.16272 | 0.6563 | 72.88 | -0.2656 | -0.052 | 0.2137 | 1,074.415 | 0.122204 | -437.872544 | -437.864058 | -437.863113 | -437.905738 | 31.058 | CC12CC1(OC2=N)C=O | CC12CC1(C=O)OC2=N | false | CCC12CC(C)C1(C)C2 | N=C1OC2CC12 | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
15,419 | 4.92326 | 0.86104 | 0.7965 | 1.035 | 80.19 | -0.248 | 0.09 | 0.338 | 1,530.6637 | 0.198853 | -350.183931 | -350.174104 | -350.17316 | -350.219305 | 34.771 | CCC1CC1COC | CCC1CC1COC | true | CCCC1CC1CC | C1CC1 | 114.188 | 33.764 | 1.6789 | 1 | 0 |
37,762 | 2.35496 | 2.27925 | 1.91745 | 0.3797 | 83.26 | -0.2206 | 0.0232 | 0.2438 | 863.7268 | 0.164146 | -348.774704 | -348.768481 | -348.767537 | -348.804643 | 27.643 | C1C2C3C=CC1C=CC23 | C1=CC2C3C=CC1CC23 | false | C1CC2C3CCC1CC23 | C1=CC2C3C=CC1CC23 | 118.179 | 36.857 | 1.9945 | 0 | 0 |
110,424 | 4.56612 | 1.05 | 0.96588 | 1.599 | 75.1 | -0.2408 | 0.0752 | 0.316 | 1,239.0999 | 0.158976 | -422.959903 | -422.951637 | -422.950693 | -422.992506 | 32.446 | OCC1C2C3C1CC23O | OCC1C2CC3(O)C1C23 | false | CCC1C2CC3(C)C1C23 | C1C2CC3C1C23 | 126.155 | 30.6126 | -0.3945 | 2 | 2 |
14,004 | 4.10874 | 1.49714 | 1.28748 | 4.9864 | 70.1 | -0.269 | 0.0141 | 0.2831 | 964.6215 | 0.131533 | -342.760379 | -342.753066 | -342.752122 | -342.792196 | 27.314 | N#CC1NC11CCC1 | N#CC1NC12CCC2 | false | CCC1CC12CCC2 | C1CC2(C1)CN2 | 108.144 | 29.1187 | 0.40448 | 2 | 1 |
13,473 | 3.23763 | 1.87782 | 1.275 | 1.7488 | 62.48 | -0.2464 | -0.0371 | 0.2093 | 919.2016 | 0.11848 | -399.846588 | -399.838893 | -399.837948 | -399.879192 | 28.161 | NC(=O)C1CCC1=O | NC(=O)C1CCC1=O | true | CC(C)C1CCC1C | O=C1CCC1 | 113.116 | 26.9254 | -0.5492 | 2 | 1 |
47,075 | 2.98012 | 1.55253 | 1.06909 | 3.276 | 80.24 | -0.2301 | -0.055 | 0.1751 | 1,106.7638 | 0.150295 | -401.974422 | -401.967066 | -401.966122 | -402.006313 | 28.863 | O=C1CNC2CCC=C12 | O=C1CNC2CCC=C12 | true | CC1CCC2CCCC12 | O=C1CNC2CCC=C12 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
38,374 | 2.09851 | 2.0851 | 1.32401 | 2.0235 | 77.22 | -0.2464 | 0.0768 | 0.3232 | 1,032.6438 | 0.185574 | -424.206473 | -424.198963 | -424.198018 | -424.238031 | 30.849 | C1C2CC1OCOCC2 | C1CC2CC(C2)OCO1 | false | C1CCC2CC(CC1)C2 | C1CC2CC(C2)OCO1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
119,647 | 4.50959 | 0.97557 | 0.93715 | 2.0029 | 74.33 | -0.2314 | 0.0736 | 0.305 | 1,295.0265 | 0.158937 | -422.952052 | -422.943883 | -422.942939 | -422.985203 | 31.503 | OCCC12CC3C(O1)C23 | OCCC12CC3C(O1)C32 | false | CCCC12CC3C(C1)C32 | C1C2OC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
112,120 | 2.7005 | 1.26321 | 1.01533 | 1.9765 | 82.76 | -0.2442 | 0.0243 | 0.2684 | 1,277.3094 | 0.195191 | -404.373087 | -404.363824 | -404.362879 | -404.40696 | 34.91 | CCC1N=COCC1C | CCC1N=COCC1C | true | CCC1CCCCC1C | C1=NCCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
21,713 | 8.62824 | 1.19416 | 1.05796 | 6.3169 | 59.02 | -0.2513 | -0.0575 | 0.1938 | 1,009.0461 | 0.072218 | -426.850628 | -426.843696 | -426.842752 | -426.882227 | 23.917 | NC=NC1=NON=N1 | NC=Nc1nnon1 | false | CCCC1CCCC1 | c1nnon1 | 113.08 | 24.4324 | -0.9169 | 5 | 1 |
97,217 | 1.86918 | 1.77958 | 0.96046 | 2.0084 | 80.5 | -0.246 | -0.0156 | 0.2304 | 1,230.3186 | 0.160546 | -419.249658 | -419.240938 | -419.239994 | -419.283362 | 32.02 | CN=C1CCCN1C=O | CN=C1CCCN1C=O | true | CCC1CCCC1CC | N=C1CCCN1 | 126.159 | 35.363 | 0.2669 | 2 | 0 |
122,041 | 2.50456 | 0.79795 | 0.62985 | 2.5469 | 74.87 | -0.2701 | -0.0538 | 0.2163 | 1,728.5074 | 0.144557 | -439.091046 | -439.080594 | -439.07965 | -439.128388 | 34.573 | COCCC(C=O)C#N | COCCC(C#N)C=O | false | CCCCC(CC)CC | 127.143 | 31.66 | 0.36158 | 3 | 0 | |
92,769 | 4.31879 | 0.99776 | 0.909 | 2.4841 | 73.8 | -0.2432 | 0.0033 | 0.2465 | 1,325.1425 | 0.147647 | -439.081082 | -439.072553 | -439.071609 | -439.115974 | 30.577 | CC1CN=C(O1)C1CO1 | CC1CN=C(C2CO2)O1 | false | CC1CCC(C2CC2)C1 | C1COC(C2CO2)=N1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
89,575 | 4.65984 | 1.05194 | 0.99742 | 0.8812 | 83.13 | -0.2136 | 0.0155 | 0.2291 | 1,271.5597 | 0.171012 | -403.125126 | -403.116806 | -403.115862 | -403.158106 | 31.887 | CN1CC2(C1)OCC=C2 | CN1CC2(C=CCO2)C1 | false | CC1CC2(CCCC2)C1 | C1=CC2(CNC2)OC1 | 125.171 | 35.32 | 0.257 | 2 | 0 |
126,047 | 3.75382 | 1.1267 | 1.10869 | 3.6252 | 74.03 | -0.2476 | 0.0098 | 0.2574 | 1,161.1079 | 0.139182 | -414.19495 | -414.187173 | -414.186229 | -414.22777 | 28.896 | CC1NC1C1=NC=NN1 | CC1NC1c1ncn[nH]1 | false | CC1CC1C1CCCC1 | c1n[nH]c(C2CN2)n1 | 124.147 | 31.7214 | -0.1625 | 3 | 2 |
131,367 | 3.19962 | 1.50075 | 1.04538 | 2.3072 | 74.64 | -0.2132 | 0.0329 | 0.2461 | 1,106.5515 | 0.139814 | -418.039942 | -418.032509 | -418.031565 | -418.071703 | 29.009 | OC1=NNC2=C1CCC2 | Oc1n[nH]c2c1CCC2 | false | CC1CCC2CCCC12 | c1n[nH]c2c1CCC2 | 124.143 | 32.2775 | 0.604 | 2 | 2 |
34,311 | 3.27335 | 1.41377 | 1.27039 | 3.6183 | 78.66 | -0.2437 | 0.0313 | 0.275 | 1,044.8767 | 0.163905 | -382.091765 | -382.084577 | -382.083633 | -382.123223 | 29.102 | N#CC12CCN(CC1)C2 | N#CC12CCN(CC1)C2 | true | CCC12CCC(CC1)C2 | C1CN2CCC1C2 | 122.171 | 33.72 | 0.60578 | 2 | 0 |
42,867 | 3.00218 | 1.43848 | 1.41497 | 3.0113 | 70.2 | -0.2469 | -0.0404 | 0.2065 | 982.9149 | 0.125642 | -437.896109 | -437.888928 | -437.887984 | -437.928123 | 27.837 | N=C1CC2CC(O1)C2=O | N=C1CC2CC(O1)C2=O | true | CC1CC2CC(C1)C2C | N=C1CC2CC(O1)C2=O | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
95,482 | 2.07473 | 1.51965 | 0.92077 | 3.7022 | 86.37 | -0.2362 | -0.0463 | 0.19 | 1,295.9474 | 0.183675 | -387.129761 | -387.120966 | -387.120022 | -387.163603 | 33.6 | CC1CCC=CC(=O)C1 | CC1CCC=CC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1C=CCCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
110,250 | 3.10051 | 1.15195 | 0.98406 | 1.9535 | 73.98 | -0.2461 | -0.0019 | 0.2442 | 1,233.2971 | 0.146259 | -439.012646 | -439.003839 | -439.002895 | -439.046286 | 32.636 | CN1C2C(CO)C1C2=O | CN1C2C(=O)C1C2CO | false | CCC1C2C(C)C1C2C | O=C1C2CC1N2 | 127.143 | 30.9218 | -1.1398 | 3 | 1 |
52,011 | 2.68977 | 0.8088 | 0.64825 | 2.2763 | 81.66 | -0.2533 | -0.0261 | 0.2272 | 1,651.4452 | 0.131315 | -384.625335 | -384.615172 | -384.614228 | -384.661596 | 35.663 | O=CCCC(C#C)C#C | C#CC(C#C)CCC=O | false | CCCCC(CC)CC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
2,520 | 3.33923 | 2.13332 | 1.38 | 2.5991 | 56.74 | -0.2526 | -0.0323 | 0.2204 | 828.3881 | 0.098546 | -344.416821 | -344.408825 | -344.407881 | -344.449447 | 27.275 | OCC(C=O)C#C | C#CC(C=O)CO | false | CCC(CC)CC | 98.101 | 25.4728 | -0.573 | 2 | 1 | |
49,627 | 5.01368 | 1.00216 | 0.9259 | 3.9552 | 72.29 | -0.2463 | -0.0021 | 0.2442 | 1,239.7145 | 0.123143 | -437.826516 | -437.818793 | -437.817849 | -437.859114 | 28.846 | O=CN1C2CC3(CO3)C12 | O=CN1C2CC3(CO3)C21 | false | CCC1C2CC3(CC3)C12 | C1OC12CC1NC12 | 125.127 | 28.779 | -0.6317 | 2 | 0 |
127,124 | 3.94443 | 1.10398 | 0.88035 | 1.9097 | 80.45 | -0.189 | 0.028 | 0.2171 | 1,343.2911 | 0.15979 | -415.420589 | -415.410847 | -415.409903 | -415.456047 | 33.963 | CN(C)C1=NNC(C)=N1 | Cc1nc(N(C)C)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 126.163 | 35.4467 | 0.17912 | 3 | 1 |
131,263 | 3.43303 | 1.82641 | 1.19217 | 8.1299 | 61.57 | -0.2243 | -0.0097 | 0.2147 | 912.293 | 0.079341 | -464.957172 | -464.950255 | -464.949311 | -464.988466 | 25.55 | OC1=CNC2=NN=NN12 | Oc1c[nH]c2nnnn12 | false | CC1CCC2CCCC12 | c1cn2nnnc2[nH]1 | 125.091 | 26.7975 | -0.842 | 5 | 2 |
15,140 | 8.97281 | 0.71361 | 0.68855 | 2.9746 | 69.99 | -0.2555 | -0.0264 | 0.2291 | 1,599.7496 | 0.151124 | -384.91958 | -384.91055 | -384.909606 | -384.954888 | 30.682 | O=CCOCC1CC1 | O=CCOCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 114.144 | 29.607 | 0.6119 | 2 | 0 |
52,449 | 12.06841 | 0.39196 | 0.38737 | 2.8613 | 80.66 | -0.2556 | -0.0266 | 0.229 | 2,661.668 | 0.168078 | -440.291299 | -440.280445 | -440.279501 | -440.330126 | 35.548 | N=COCCCCC=O | N=COCCCCC=O | true | CCCCCCCCC | 129.159 | 34.6507 | 0.97927 | 3 | 1 | |
99,171 | 5.24459 | 0.74752 | 0.68226 | 4.6962 | 76.73 | -0.2371 | 0.028 | 0.265 | 1,657.0895 | 0.17028 | -440.294906 | -440.284895 | -440.283951 | -440.331884 | 34.255 | CNC(=O)CC1COC1 | CNC(=O)CC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 129.159 | 32.9927 | -0.2311 | 2 | 1 |
31,773 | 2.90194 | 1.27972 | 0.95105 | 1.2372 | 84.61 | -0.1945 | 0.0311 | 0.2255 | 1,269.6993 | 0.171271 | -403.187871 | -403.178385 | -403.177441 | -403.221945 | 35.076 | CN1C(C)=CC=C1CO | Cc1ccc(CO)n1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 125.171 | 36.0728 | 0.82582 | 2 | 1 |
31,417 | 3.05491 | 1.39481 | 0.96333 | 4.3912 | 72.22 | -0.2434 | -0.0334 | 0.21 | 1,157.4503 | 0.115302 | -450.211702 | -450.203566 | -450.202621 | -450.245529 | 28.836 | CNC1=NC(=O)NC=N1 | CNc1nc[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnc[nH]1 | 126.119 | 32.1994 | -0.7934 | 4 | 2 |
22,511 | 2.44285 | 1.20644 | 1.1326 | 3.02 | 73.87 | -0.2579 | -0.0241 | 0.2337 | 1,167.8353 | 0.122872 | -434.008794 | -433.999713 | -433.998769 | -434.042688 | 32.883 | CC1(NCC1=NO)C#N | CC1(C#N)NCC1=NO | false | CCC1CCC1(C)CC | N=C1CNC1 | 125.131 | 31.2422 | -0.29792 | 4 | 2 |
74,880 | 2.78853 | 1.71046 | 1.21987 | 3.2297 | 77.69 | -0.2383 | 0.0007 | 0.239 | 1,041.2811 | 0.149114 | -401.914354 | -401.906918 | -401.905974 | -401.946028 | 29.62 | CC1=CC2OC2C2NC12 | CC1=CC2OC2C2NC12 | true | CC1CC2CC2C2CC12 | C1=CC2OC2C2NC12 | 123.155 | 33.1297 | 0.0541 | 2 | 1 |
113,610 | 3.61146 | 0.71482 | 0.62979 | 1.4863 | 85.52 | -0.2508 | -0.0365 | 0.2143 | 1,695.9935 | 0.109679 | -420.537871 | -420.528611 | -420.527666 | -420.572864 | 33.001 | OCC1OC1C#CC#C | C#CC#CC1OC1CO | false | CCCCC1CC1CC | C1CO1 | 122.123 | 32.3558 | -0.6173 | 2 | 1 |
106,451 | 2.8339 | 1.21759 | 1.04154 | 3.8342 | 80.35 | -0.2353 | -0.0348 | 0.2005 | 1,236.7546 | 0.170186 | -403.076655 | -403.067879 | -403.066935 | -403.110458 | 32.809 | CCC12CN(C1)C2C=O | CCC12CN(C1)C2C=O | true | CCC1C2CC1(CC)C2 | C1C2CN1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
86,504 | 6.16877 | 0.60103 | 0.59893 | 0.9013 | 97.86 | -0.2218 | -0.0152 | 0.2067 | 1,876.351 | 0.146009 | -364.732375 | -364.723087 | -364.722143 | -364.766878 | 34.102 | CN1CC(C1)C#CC#C | C#CC#CC1CN(C)C1 | false | CCCCC1CC(C)C1 | C1CNC1 | 119.167 | 37.596 | 0.1846 | 1 | 0 |
108,268 | 2.36789 | 1.75709 | 1.41918 | 2.1412 | 76.44 | -0.2243 | 0.0102 | 0.2345 | 1,013.9318 | 0.160513 | -419.167993 | -419.159816 | -419.158871 | -419.200562 | 31.396 | COC12CNC1=NCC2 | COC12CCN=C1NC2 | false | CCC12CCCC1CC2 | C1CC2CNC2=N1 | 126.159 | 34.6617 | -0.223 | 3 | 1 |
77,139 | 2.72083 | 1.28053 | 0.95261 | 0.9176 | 65.32 | -0.2607 | -0.0029 | 0.2578 | 1,201.8355 | 0.123461 | -475.088536 | -475.079595 | -475.078651 | -475.12298 | 31.941 | CC1C(OC1=O)C(N)=O | CC1C(=O)OC1C(N)=O | false | CC(C)C1CC(C)C1C | O=C1CCO1 | 129.115 | 28.2384 | -0.9668 | 3 | 1 |
89,093 | 4.24455 | 0.61991 | 0.58018 | 1.3027 | 89.5 | -0.2238 | 0.0547 | 0.2785 | 1,943.567 | 0.191943 | -367.148116 | -367.137711 | -367.136767 | -367.184374 | 37.876 | CN1CC1CCCC#C | C#CCCCC1CN1C | false | CCCCCC1CC1C | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
61,320 | 6.55523 | 0.58284 | 0.55039 | 2.0682 | 88.83 | -0.2508 | -0.0243 | 0.2265 | 1,881.8964 | 0.110877 | -379.620585 | -379.610867 | -379.609923 | -379.655898 | 34.239 | NC(CC#CC#C)C#N | C#CC#CCC(N)C#N | false | CCCCCC(C)CC | 118.139 | 34.8144 | -0.13602 | 2 | 1 | |
92,266 | 2.33423 | 1.64167 | 1.48626 | 1.0677 | 79.77 | -0.2144 | 0.0227 | 0.2371 | 1,030.4962 | 0.171236 | -403.131583 | -403.123173 | -403.122229 | -403.164131 | 33.018 | CC12C=CCN1CC2O | CC12C=CCN1CC2O | true | CC1CC2CCCC12C | C1=CC2CCN2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
93,686 | 3.2424 | 1.18823 | 1.09541 | 1.8706 | 81.02 | -0.2412 | 0.0106 | 0.2518 | 1,228.3993 | 0.181624 | -424.240888 | -424.231703 | -424.230758 | -424.274207 | 35.923 | CC1OCC(C)(O)C=C1 | CC1C=CC(C)(O)CO1 | false | CC1CCC(C)(C)CC1 | C1=CCOCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
32,441 | 3.21311 | 1.20382 | 0.88827 | 0.4273 | 76.81 | -0.1814 | 0.0426 | 0.2239 | 1,294.15 | 0.148938 | -435.273832 | -435.264504 | -435.26356 | -435.307601 | 34.762 | CNC1=COC(N)=C1N | CNc1coc(N)c1N | false | CCC1CCC(C)C1C | c1ccoc1 | 127.147 | 37.0795 | 0.4857 | 4 | 3 |
100,334 | 2.39757 | 1.10738 | 0.93113 | 1.4825 | 87.21 | -0.2547 | 0.046 | 0.3008 | 1,400.1166 | 0.201574 | -388.266112 | -388.254759 | -388.253814 | -388.302338 | 42.079 | CCC(O)(CC)CC#C | C#CCC(O)(CC)CC | false | CCCC(C)(CC)CC | 126.199 | 38.9818 | 1.5608 | 1 | 1 | |
20,612 | 3.41855 | 1.97668 | 1.26228 | 2.2136 | 67.55 | -0.2609 | -0.0411 | 0.2198 | 890.9377 | 0.097532 | -357.686446 | -357.67923 | -357.678285 | -357.718776 | 25.25 | CC1=C(NN=C1)C#N | Cc1cn[nH]c1C#N | false | CCC1CCCC1C | c1cn[nH]c1 | 107.116 | 28.0397 | 0.5898 | 2 | 1 |
66,744 | 2.52461 | 2.37608 | 1.84176 | 1.2882 | 74.49 | -0.214 | -0.0548 | 0.1593 | 811.6297 | 0.124323 | -400.601759 | -400.595148 | -400.594204 | -400.632134 | 27.688 | OC12C3C4N3C1CC=C24 | OC12C3=CCC1N1C3C12 | false | CC12C3CCC1C1C3C12 | C1=C2C3C(C1)N1C2C31 | 121.139 | 30.8528 | -0.5038 | 2 | 1 |
8,092 | 3.53348 | 2.11239 | 1.71484 | 1.2833 | 66.73 | -0.2393 | 0.0748 | 0.3141 | 811.7608 | 0.155594 | -384.926828 | -384.920025 | -384.919081 | -384.957219 | 27.928 | OC12CC(C1)OCC2 | OC12CCOC(C1)C2 | false | CC12CCCC(C1)C2 | C1CC2CC(C2)O1 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
40,237 | 2.71329 | 1.68772 | 1.26007 | 1.3206 | 78.94 | -0.2215 | 0.077 | 0.2985 | 1,052.2735 | 0.172855 | -403.099308 | -403.091743 | -403.090799 | -403.131128 | 30.708 | C1CC11COCC2CN12 | C1OCC2(CC2)N2CC12 | false | C1CC2CC2C2(C1)CC2 | C1OCC2(CC2)N2CC12 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
113,317 | 2.50328 | 1.03537 | 0.83584 | 3.2082 | 85.03 | -0.2656 | 0.019 | 0.2846 | 1,479.0763 | 0.181614 | -383.273863 | -383.263585 | -383.262641 | -383.309503 | 36.967 | CCC1NC1(CC)C#N | CCC1NC1(C#N)CC | false | CCC1CC1(CC)CC | C1CN1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
9,850 | 3.43448 | 1.31912 | 1.23603 | 2.1689 | 71.02 | -0.2541 | 0.0621 | 0.3163 | 1,105.8633 | 0.175014 | -386.12746 | -386.118186 | -386.117242 | -386.16106 | 34.864 | CCC(O)C1(O)CC1 | CCC(O)C1(O)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 116.16 | 30.4816 | 0.2822 | 2 | 2 |
7,520 | 5.03877 | 1.18583 | 1.10794 | 5.0124 | 69 | -0.2775 | 0.0291 | 0.3066 | 1,103.9676 | 0.139813 | -363.870074 | -363.861176 | -363.860232 | -363.903684 | 31.576 | CC1OC1(C)CC#N | CC1OC1(C)CC#N | true | CCCC1(C)CC1C | C1CO1 | 111.144 | 29.182 | 1.07748 | 2 | 0 |
102,953 | 2.14375 | 1.03259 | 0.723 | 5.3104 | 76.43 | -0.2438 | 0.0347 | 0.2784 | 1,510.2388 | 0.145676 | -439.070003 | -439.059843 | -439.058898 | -439.106078 | 35.786 | OCC(CNC=O)C#C | C#CC(CO)CNC=O | false | CCCCC(CC)CC | 127.143 | 33.4755 | -1.0259 | 2 | 2 | |
46,425 | 3.85977 | 0.8911 | 0.77306 | 5.2887 | 67.53 | -0.2561 | -0.0055 | 0.2506 | 1,400.2043 | 0.112093 | -453.953265 | -453.944589 | -453.943644 | -453.98794 | 29.903 | O=C1NCC1OCC#N | N#CCOC1CNC1=O | false | CCCCC1CCC1C | O=C1CCN1 | 126.115 | 28.3627 | -0.97502 | 3 | 1 |
54,834 | 2.60614 | 1.4636 | 1.12915 | 6.5597 | 72.31 | -0.2382 | 0.0245 | 0.2627 | 1,114.3209 | 0.148425 | -439.081243 | -439.073147 | -439.072203 | -439.113924 | 30.988 | CC12C[NH2+]C1C2C([O-])=O | CC12C[NH2+]C1C2C(=O)[O-] | false | CC(C)C1C2CCC21C | C1[NH2+]C2CC12 | 127.143 | 27.1844 | -2.682 | 2 | 1 |
133,481 | 3.65865 | 1.23936 | 1.10514 | 0.4014 | 42.26 | -0.3557 | -0.1006 | 0.2551 | 981.0986 | 0.038206 | -615.098097 | -615.091269 | -615.090325 | -615.13099 | 23.377 | FC(F)(F)C1=NON=N1 | FC(F)(F)c1nnon1 | false | CC(C)(C)C1CCCC1 | c1nnon1 | 139.036 | 17.095 | 0.4834 | 4 | 0 |
18,292 | 3.0832 | 1.95294 | 1.67761 | 1.3781 | 73.94 | -0.2235 | 0.0784 | 0.3019 | 895.8811 | 0.178666 | -348.993795 | -348.985891 | -348.984947 | -349.02732 | 29.689 | CC1C2CCCOC12 | CC1C2CCCOC12 | true | CC1C2CCCCC12 | C1COC2CC2C1 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
23,847 | 5.85091 | 1.66361 | 1.29531 | 1.1044 | 53.59 | -0.27 | -0.111 | 0.159 | 814.0431 | 0.060068 | -454.70735 | -454.701343 | -454.700398 | -454.737918 | 21.797 | FC1=NOC(=N)C=N1 | N=c1cnc(F)no1 | false | CC1CCC(C)CC1 | N=c1cncno1 | 115.067 | 20.1107 | -0.31183 | 4 | 1 |
122,191 | 3.53499 | 0.72317 | 0.68899 | 0.7613 | 82.28 | -0.251 | 0.0612 | 0.3121 | 1,768.2723 | 0.203699 | -425.410697 | -425.400237 | -425.399293 | -425.447031 | 37.918 | CCCCC1(O)COC1 | CCCCC1(O)COC1 | true | CCCCC1(C)CCC1 | C1COC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
95,435 | 2.52163 | 1.35643 | 0.96783 | 3.3805 | 82.47 | -0.2438 | -0.0234 | 0.2204 | 1,257.1473 | 0.171774 | -403.20844 | -403.199289 | -403.198344 | -403.242426 | 34.559 | CC1CCC=C1C(N)=O | CC1CCC=C1C(N)=O | true | CC(C)C1CCCC1C | C1=CCCC1 | 125.171 | 35.6754 | 0.828 | 1 | 1 |
85,491 | 3.02396 | 1.33259 | 1.06798 | 3.3941 | 67.63 | -0.2805 | -0.0101 | 0.2705 | 1,099.0613 | 0.113011 | -453.96791 | -453.959887 | -453.958943 | -454.000849 | 29.59 | OC1CC(=N)OC1C#N | N#CC1OC(=N)CC1O | false | CCC1CC(C)CC1C | N=C1CCCO1 | 126.115 | 28.8365 | -0.36295 | 4 | 2 |
115,839 | 2.5321 | 1.22275 | 1.06455 | 1.2104 | 84.85 | -0.257 | 0.0767 | 0.3337 | 1,271.1213 | 0.207143 | -388.287074 | -388.277776 | -388.276832 | -388.320984 | 35.651 | CC1C2CCC(CO)C12 | CC1C2CCC(CO)C12 | true | CCC1CCC2C(C)C12 | C1CC2CC2C1 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
84,523 | 2.19038 | 1.71313 | 1.39209 | 0.8305 | 85.85 | -0.2225 | 0.014 | 0.2365 | 1,045.4942 | 0.159206 | -348.718788 | -348.710515 | -348.70957 | -348.751163 | 32.849 | CC1C=CC2C(C#C)C12 | C#CC1C2C=CC(C)C12 | false | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 118.179 | 37.607 | 1.6877 | 0 | 0 |
72,683 | 2.35224 | 1.50316 | 1.45396 | 2.5344 | 75.17 | -0.2388 | 0.0146 | 0.2534 | 1,023.7069 | 0.133826 | -421.755152 | -421.746658 | -421.745713 | -421.788176 | 32.568 | OC12CCC1(OC2)C#C | C#CC12CCC1(O)CO2 | false | CCC12CCC1(C)CC2 | C1CC2OCC12 | 124.139 | 31.6998 | -0.0865 | 2 | 1 |
94,530 | 2.4306 | 1.36908 | 1.12049 | 2.0995 | 68.82 | -0.2437 | -0.1003 | 0.1433 | 1,137.0831 | 0.133234 | -458.954434 | -458.94521 | -458.944266 | -458.989719 | 31.822 | CC1COC1C(=O)C=O | CC1COC1C(=O)C=O | true | CCC(C)C1CCC1C | C1COC1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
66,899 | 2.56072 | 1.98992 | 1.54742 | 2.5165 | 74.06 | -0.2451 | -0.0296 | 0.2155 | 908.2576 | 0.125542 | -396.89008 | -396.883012 | -396.882068 | -396.921323 | 27.979 | CC12C3N=CN1C(=N)C23 | CC12C3N=CN1C(=N)C32 | false | CC1C2CCC3C1C23C | N=C1C2C3N=CN1C32 | 121.143 | 33.7407 | 0.07827 | 2 | 1 |
96,032 | 2.90406 | 1.1722 | 0.91516 | 4.7786 | 72.3 | -0.2707 | 0.0365 | 0.3072 | 1,266.8258 | 0.147737 | -439.102661 | -439.093832 | -439.092888 | -439.136932 | 31.632 | CC1OCOC1CC#N | CC1OCOC1CC#N | true | CCCC1CCCC1C | C1COCO1 | 127.143 | 30.517 | 0.66148 | 3 | 0 |
87,412 | 3.42154 | 1.38505 | 1.31135 | 1.628 | 78.75 | -0.2276 | 0.0809 | 0.3085 | 1,059.0655 | 0.159003 | -385.800232 | -385.792671 | -385.791727 | -385.832086 | 30.421 | CC1CC11C2C3OC1C23 | CC1CC12C1OC3C1C32 | false | CC1CC12C1CC3C1C32 | C1CC12C1OC3C1C32 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
102,741 | 2.23947 | 1.08181 | 0.76529 | 2.3782 | 77.64 | -0.2559 | 0.0546 | 0.3106 | 1,471.0692 | 0.156278 | -422.958447 | -422.948363 | -422.947419 | -422.994336 | 35.902 | OCC(CC1CO1)C#C | C#CC(CO)CC1CO1 | false | CCC(CC)CC1CC1 | C1CO1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
110,154 | 2.5491 | 1.17042 | 0.88591 | 3.126 | 75.26 | -0.2897 | -0.0131 | 0.2766 | 1,311.5753 | 0.135462 | -418.020799 | -418.011878 | -418.010934 | -418.055059 | 31.899 | CCC1C(OC1=N)C#N | CCC1C(=N)OC1C#N | false | CCC1CC(C)C1CC | N=C1CCO1 | 124.143 | 31.9937 | 0.91225 | 3 | 1 |
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