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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
88,830 | 2.94373 | 1.10318 | 0.886 | 1.4906 | 82.88 | -0.2409 | 0.0693 | 0.3102 | 1,393.7748 | 0.193885 | -404.306601 | -404.296913 | -404.295968 | -404.342368 | 35.374 | CC1NC1C1OCC1C | CC1COC1C1NC1C | false | CC1CCC1C1CC1C | C1CC(C2CN2)O1 | 127.187 | 35.2897 | 0.3816 | 2 | 1 |
11,119 | 6.73871 | 0.98792 | 0.92647 | 4.9825 | 69.39 | -0.2798 | 0.029 | 0.3088 | 1,216.8873 | 0.142449 | -363.862245 | -363.854018 | -363.853073 | -363.895355 | 29.573 | OCC1CC(C1)C#N | N#CC1CC(CO)C1 | false | CCC1CC(CC)C1 | C1CCC1 | 111.144 | 28.9128 | 0.52848 | 2 | 1 |
33,259 | 5.60691 | 0.80191 | 0.73304 | 1.5514 | 67.3 | -0.2236 | -0.0022 | 0.2215 | 1,485.5425 | 0.124679 | -475.033293 | -475.024961 | -475.024017 | -475.067808 | 29.594 | OCCOC1=COC=N1 | OCCOc1cocn1 | false | CCCCC1CCCC1 | c1cocn1 | 129.115 | 29.0838 | 0.0457 | 4 | 1 |
18,689 | 3.21857 | 2.33731 | 1.49533 | 4.5892 | 61 | -0.2446 | 0.0014 | 0.246 | 817.1984 | 0.121326 | -399.816918 | -399.81031 | -399.809366 | -399.847834 | 25.071 | O=C1NCCC2OC12 | O=C1NCCC2OC12 | true | CC1CCCC2CC12 | O=C1NCCC2OC12 | 113.116 | 26.2877 | -0.7263 | 2 | 1 |
88,403 | 2.22044 | 1.32867 | 0.95923 | 3.613 | 73.38 | -0.2626 | -0.0517 | 0.2109 | 1,241.3793 | 0.134048 | -417.997344 | -417.987892 | -417.986948 | -418.032782 | 32.895 | CC1NC1C(C=O)C#N | CC1NC1C(C#N)C=O | false | CCC(CC)C1CC1C | C1CN1 | 124.143 | 31.5527 | -0.31462 | 3 | 1 |
108,862 | 2.77195 | 1.13412 | 0.99426 | 2.4517 | 81.02 | -0.2435 | 0.0083 | 0.2518 | 1,309.7628 | 0.182351 | -424.239538 | -424.229969 | -424.229025 | -424.274165 | 35.958 | CCC1=CC(O)CC1O | CCC1=CC(O)CC1O | true | CCC1CC(C)CC1C | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
44,685 | 3.37199 | 1.49421 | 1.13918 | 4.8319 | 70.78 | -0.2422 | -0.0041 | 0.2381 | 1,038.4687 | 0.125825 | -437.897208 | -437.889854 | -437.88891 | -437.929316 | 27.987 | O=C1NC2C=CCOC12 | O=C1NC2C=CCOC12 | true | CC1CC2CCCCC12 | O=C1NC2C=CCOC12 | 125.127 | 30.8107 | -0.5602 | 2 | 1 |
72,584 | 2.17348 | 1.66771 | 1.48472 | 3.4496 | 71.52 | -0.2394 | 0.0094 | 0.2488 | 1,016.601 | 0.147119 | -439.103295 | -439.094535 | -439.09359 | -439.136434 | 32.887 | CC12CCC1(N)C(=O)O2 | CC12CCC1(N)C(=O)O2 | true | CC1CC2(C)CCC12C | O=C1OC2CCC12 | 127.143 | 30.6494 | -0.2068 | 3 | 1 |
68,111 | 4.41207 | 1.04082 | 1.0205 | 1.6576 | 83.73 | -0.2259 | 0.0913 | 0.3172 | 1,286.5633 | 0.181564 | -387.023201 | -387.014586 | -387.013641 | -387.056495 | 33.832 | CC12CC(C1)(O2)C1CC1 | CC12CC(C3CC3)(C1)O2 | false | CC12CC(C3CC3)(C1)C2 | C1CC1C12CC(C1)O2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
32,479 | 5.02089 | 0.84579 | 0.76503 | 2.9171 | 86.25 | -0.2238 | -0.0426 | 0.1812 | 1,495.6332 | 0.148574 | -402.015762 | -402.007059 | -402.006115 | -402.049959 | 31.748 | CCC1=CNC(C=O)=C1 | CCc1c[nH]c(C=O)c1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 123.155 | 35.5582 | 1.3896 | 1 | 1 |
223 | 4.7465 | 2.83377 | 2.77452 | 4.8465 | 49.98 | -0.2931 | 0.0216 | 0.3148 | 564.648 | 0.105718 | -286.506282 | -286.499096 | -286.498152 | -286.5365 | 25.46 | CC(C)(O)C#N | CC(C)(O)C#N | true | CCC(C)(C)C | 85.106 | 21.9108 | 0.28088 | 2 | 1 | |
41,290 | 2.95992 | 2.03237 | 1.86574 | 1.081 | 74.1 | -0.2188 | 0.0571 | 0.2759 | 837.9371 | 0.150401 | -401.830633 | -401.824567 | -401.823623 | -401.860528 | 26.664 | C1OC23CN4C(CC124)C3 | C1C2CC34COC13CN24 | false | C1CC23CC4CC12CC43 | C1C2CC34COC13CN24 | 123.155 | 31.142 | -0.0142 | 2 | 0 |
37,270 | 3.70096 | 1.98897 | 1.90623 | 2.9078 | 72.66 | -0.225 | 0.0677 | 0.2927 | 792.8579 | 0.140069 | -380.769027 | -380.76355 | -380.762606 | -380.798466 | 24.472 | N1C2C1C1C3C4C(C23)N14 | N1C2C1C1C3C2C2C3N12 | false | C1C2C1C1C3C2C2C1C32 | N1C2C1C1C3C2C2C3N12 | 120.155 | 30.8947 | -0.9786 | 2 | 1 |
73,056 | 3.42077 | 1.07094 | 0.95066 | 3.1833 | 79.65 | -0.2298 | -0.0234 | 0.2064 | 1,298.2349 | 0.169645 | -403.114728 | -403.105604 | -403.10466 | -403.149286 | 33.6 | CC12CCN1C2CC=O | CC12CCN1C2CC=O | true | CCCC1C2CCC12C | C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
133,224 | 3.08268 | 1.39687 | 0.96733 | 6.0859 | 70.97 | -0.2291 | -0.0438 | 0.1853 | 1,124.1671 | 0.100814 | -477.985866 | -477.978056 | -477.977112 | -478.01901 | 28.037 | CN1C=C(F)C(=O)C=N1 | Cn1cc(F)c(=O)cn1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]nc1 | 128.106 | 29.436 | -0.0806 | 3 | 0 |
106,118 | 2.64978 | 1.49018 | 1.21691 | 2.4335 | 75.11 | -0.2353 | 0.086 | 0.3213 | 1,095.6507 | 0.158909 | -422.952616 | -422.944351 | -422.943407 | -422.98542 | 31.972 | COC12C3CC1C(O)C23 | COC12C3CC1C2C3O | false | CCC12C3CC1C2C3C | C1C2CC3C1C23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
30,168 | 3.84875 | 1.34074 | 1.11547 | 1.6512 | 78.45 | -0.1748 | 0.0377 | 0.2125 | 1,111.1697 | 0.150324 | -401.970978 | -401.963496 | -401.962552 | -402.002963 | 29.579 | CC1CC2=C(N1)OC=C2 | CC1Cc2ccoc2N1 | false | CC1CC2CCCC2C1 | c1cc2c(o1)NCC2 | 123.155 | 35.4967 | 1.6361 | 2 | 1 |
124,358 | 5.06506 | 1.01051 | 0.8469 | 6.1896 | 72.12 | -0.2323 | -0.0201 | 0.2122 | 1,300.9901 | 0.112104 | -453.96852 | -453.960064 | -453.95912 | -454.003759 | 29.467 | CC(=O)NC1=CC=NO1 | CC(=O)Nc1ccno1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 126.115 | 30.8067 | 0.633 | 3 | 1 |
11,199 | 6.57421 | 1.31737 | 1.10494 | 2.0775 | 57.91 | -0.2627 | -0.0942 | 0.1685 | 968.427 | 0.083617 | -414.706037 | -414.6991 | -414.698156 | -414.737642 | 24.385 | O=CC1=NCC(=O)N1 | O=CC1=NCC(=O)N1 | true | CCC1CCC(C)C1 | O=C1CN=CN1 | 112.088 | 26.5087 | -1.2864 | 3 | 1 |
102,094 | 2.05929 | 1.53673 | 0.98608 | 2.772 | 72.21 | -0.2483 | -0.0322 | 0.2162 | 1,232.2784 | 0.154974 | -460.13543 | -460.12539 | -460.124446 | -460.170684 | 35.482 | COC(C=O)C1(C)CO1 | COC(C=O)C1(C)CO1 | true | CCC(CC)C1(C)CC1 | C1CO1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
22,636 | 3.96287 | 1.08515 | 0.97055 | 1.9351 | 76.52 | -0.2428 | 0.0005 | 0.2433 | 1,244.6411 | 0.146798 | -439.049497 | -439.041023 | -439.040078 | -439.082393 | 32.485 | CC12CCC(=NO)C1O2 | CC12CCC(=NO)C1O2 | true | CCC1CCC2(C)CC12 | N=C1CCC2OC12 | 127.143 | 31.7335 | 0.7679 | 3 | 1 |
87,035 | 2.32974 | 1.50614 | 1.06631 | 13.9586 | 75.61 | -0.1807 | -0.0196 | 0.1611 | 1,122.0167 | 0.122469 | -437.799858 | -437.790819 | -437.789875 | -437.833744 | 33.206 | [NH3+]C1CC1(C#C)C([O-])=O | C#CC1(C(=O)[O-])CC1[NH3+] | false | CCC1(C(C)C)CC1C | C1CC1 | 125.127 | 27.5661 | -2.6299 | 2 | 1 |
2,818 | 4.5235 | 1.95467 | 1.49875 | 4.3155 | 56.31 | -0.2681 | -0.0418 | 0.2263 | 770.2715 | 0.089549 | -323.385837 | -323.379192 | -323.378248 | -323.416769 | 23.148 | O=CC1CC1C#N | N#CC1CC1C=O | false | CCC1CC1CC | C1CC1 | 95.101 | 23.274 | 0.34498 | 2 | 0 |
3,586 | 4.62155 | 3.03741 | 2.43263 | 0.3157 | 65.87 | -0.2409 | 0.0817 | 0.3226 | 627.5276 | 0.151376 | -272.562906 | -272.557364 | -272.55642 | -272.591766 | 23.299 | C1C2CC3CC3C12 | C1C2CC2C2CC12 | false | C1C2CC2C2CC12 | C1C2CC2C2CC12 | 94.157 | 27.811 | 1.6623 | 0 | 0 |
18,543 | 4.10644 | 2.07181 | 1.63884 | 4.244 | 61.38 | -0.2695 | -0.0117 | 0.2578 | 773.7062 | 0.109329 | -382.578279 | -382.572287 | -382.571343 | -382.608521 | 23.057 | O=C1OC2C=CCC12 | O=C1OC2C=CCC12 | true | CC1CC2CCCC12 | O=C1OC2C=CCC12 | 110.112 | 27.127 | 0.4879 | 2 | 0 |
132,126 | 3.0457 | 1.40159 | 0.95987 | 2.0343 | 71.49 | -0.184 | -0.0343 | 0.1496 | 1,117.6556 | 0.101345 | -478.002227 | -477.994545 | -477.993601 | -478.034261 | 29.496 | OC1=C(F)NC(=N)C=C1 | N=c1ccc(O)c(F)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1cccc[nH]1 | 128.106 | 28.2702 | 0.33887 | 2 | 3 |
39,647 | 4.48713 | 0.99553 | 0.96236 | 2.5496 | 75.71 | -0.2344 | 0.0716 | 0.306 | 1,280.5076 | 0.159873 | -422.924576 | -422.916908 | -422.915964 | -422.957814 | 29.15 | C1CC(O1)C1C2CC1O2 | C1CC(C2C3CC2O3)O1 | false | C1CC(C2C3CC2C3)C1 | C1CC(C2C3CC2O3)O1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
63,725 | 3.19335 | 1.18481 | 1.03727 | 2.7952 | 77.78 | -0.258 | -0.0377 | 0.2204 | 1,215.717 | 0.15632 | -423.008393 | -422.999385 | -422.998441 | -423.04179 | 34.06 | CC1(C)CC2(OC12)C=O | CC1(C)CC2(C=O)OC12 | false | CCC12CC1C(C)(C)C2 | C1CC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
3,104 | 3.53355 | 2.13528 | 1.73371 | 0.9979 | 67.93 | -0.2335 | 0.0804 | 0.3139 | 840.2918 | 0.16992 | -310.897519 | -310.888879 | -310.887935 | -310.930154 | 30.7 | COC1C(C)C1C | COC1C(C)C1C | true | CCC1C(C)C1C | C1CC1 | 100.161 | 29.125 | 1.2872 | 1 | 0 |
129,504 | 3.00838 | 1.64906 | 1.06518 | 5.7454 | 57.31 | -0.2671 | -0.0268 | 0.2403 | 1,004.616 | 0.077944 | -506.010745 | -506.002991 | -506.002047 | -506.043901 | 27.137 | NC(=O)N1N=COC1=O | NC(=O)n1ncoc1=O | false | CC(C)C1CCCC1C | O=c1[nH]nco1 | 129.075 | 25.7444 | -1.2369 | 5 | 1 |
76,720 | 3.35649 | 0.85998 | 0.77898 | 5.1239 | 77.53 | -0.2405 | 0.0426 | 0.283 | 1,512.273 | 0.170266 | -440.292866 | -440.282892 | -440.281948 | -440.328715 | 35.775 | CC1C(O)C1CNC=O | CC1C(O)C1CNC=O | true | CCCCC1C(C)C1C | C1CC1 | 129.159 | 32.7275 | -0.6408 | 2 | 2 |
43,017 | 2.35873 | 2.01563 | 1.37359 | 3.8275 | 69.12 | -0.2391 | -0.0337 | 0.2054 | 943.0626 | 0.126109 | -437.862369 | -437.855448 | -437.854504 | -437.893658 | 27.3 | O=C1C2NC2CC2OC12 | O=C1C2NC2CC2OC12 | true | CC1C2CC2CC2CC21 | O=C1C2NC2CC2OC12 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
96,187 | 2.1249 | 1.88021 | 1.15269 | 2.7191 | 77.17 | -0.2436 | 0.0676 | 0.3112 | 1,108.9268 | 0.185466 | -424.222607 | -424.214615 | -424.213671 | -424.255216 | 31.668 | OC1CCCC2COC12 | OC1CCCC2COC12 | true | CC1CCCC2CCC12 | C1CCC2OCC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
95,166 | 2.5129 | 1.36685 | 1.03335 | 1.5831 | 84.85 | -0.2388 | 0.076 | 0.3148 | 1,256.4301 | 0.206727 | -388.29951 | -388.290583 | -388.289639 | -388.332524 | 35.976 | CC1CCC2CC2(O)C1 | CC1CCC2CC2(O)C1 | true | CC1CCC2CC2(C)C1 | C1CCC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
51,590 | 5.83261 | 0.64054 | 0.62569 | 2.6286 | 76.31 | -0.2552 | -0.0308 | 0.2244 | 1,737.366 | 0.131972 | -421.774408 | -421.764732 | -421.763787 | -421.810757 | 33.561 | O=CCC1OC1CC#C | C#CCC1OC1CC=O | false | CCCC1CC1CCC | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
19,200 | 2.72159 | 2.64911 | 2.63345 | 0.3475 | 74.37 | -0.2264 | 0.0126 | 0.239 | 724.0728 | 0.158102 | -310.68355 | -310.677678 | -310.676734 | -310.712937 | 25.5 | C1CC2C=CC1C=C2 | C1=CC2C=CC1CC2 | false | C1CC2CCC1CC2 | C1=CC2C=CC1CC2 | 106.168 | 34.494 | 2.1386 | 0 | 0 |
86,176 | 2.22049 | 1.40937 | 1.15486 | 2.5887 | 80.82 | -0.25 | 0.0687 | 0.3187 | 1,205.0644 | 0.204796 | -425.441336 | -425.431331 | -425.430387 | -425.475343 | 38.943 | CC1(C)CC(O)CC1O | CC1(C)CC(O)CC1O | true | CC1CC(C)C(C)(C)C1 | C1CCCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
117,592 | 2.10476 | 1.08808 | 0.9186 | 4.6643 | 80.37 | -0.3317 | -0.008 | 0.3237 | 1,395.0012 | 0.157446 | -382.103715 | -382.093351 | -382.092407 | -382.139244 | 36.587 | CCCC(C)(C#N)C#N | CCCC(C)(C#N)C#N | true | CCCC(C)(CC)CC | 122.171 | 34.241 | 1.83996 | 2 | 0 | |
25,511 | 4.55934 | 1.1447 | 0.91498 | 2.9587 | 75.37 | -0.2449 | -0.0536 | 0.1914 | 1,179.7674 | 0.103271 | -432.933909 | -432.926595 | -432.925651 | -432.967016 | 26.322 | O=CNC1=NC=CN=C1 | O=CNc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 123.115 | 31.7187 | 0.0449 | 3 | 1 |
9,172 | 8.70534 | 0.79496 | 0.73509 | 2.3786 | 69.42 | -0.2582 | -0.0243 | 0.2339 | 1,494.1911 | 0.129139 | -417.090028 | -417.081048 | -417.080104 | -417.124202 | 30.832 | CN=CNC(=O)CO | CN=CNC(=O)CO | true | CCCCC(C)CC | 116.12 | 29.6445 | -1.247 | 3 | 2 | |
25,893 | 4.1403 | 1.1222 | 0.88366 | 13.5434 | 66.88 | -0.19 | -0.0151 | 0.1749 | 1,209.3316 | 0.101767 | -470.04628 | -470.038209 | -470.037264 | -470.07917 | 29.606 | NC1=[NH+]C(=CN1)C([O-])=O | Nc1[nH]cc(C(=O)[O-])[nH+]1 | false | CC1CCC(C(C)C)C1 | c1c[nH+]c[nH]1 | 127.103 | 26.0913 | -2.2255 | 3 | 2 |
23,589 | 3.57472 | 1.4315 | 1.36071 | 1.5204 | 71 | -0.2345 | 0.0059 | 0.2404 | 973.5809 | 0.126327 | -437.83054 | -437.82389 | -437.822945 | -437.861497 | 27.171 | ON=C1C2C3CC1OC23 | ON=C1C2CC3C(O2)C13 | false | CCC1C2CC3C(C2)C13 | N=C1C2CC3C(O2)C13 | 125.127 | 29.4795 | 0.2337 | 3 | 1 |
86,780 | 3.60339 | 0.94595 | 0.81361 | 1.0851 | 81.56 | -0.2136 | 0.0463 | 0.2599 | 1,426.8305 | 0.168334 | -403.079368 | -403.069444 | -403.0685 | -403.114292 | 36.621 | CC1C(O)CN1CC#C | C#CCN1CC(O)C1C | false | CCCC1CC(C)C1C | C1CNC1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
114,800 | 3.18383 | 1.26199 | 1.14502 | 2.6257 | 75.96 | -0.2425 | 0.0123 | 0.2547 | 1,137.8069 | 0.160873 | -423.015503 | -423.007649 | -423.006704 | -423.048192 | 30.428 | OCC1OC2CC=CC12 | OCC1OC2CC=CC12 | true | CCC1CC2CCCC12 | C1=CC2COC2C1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
30,396 | 3.05517 | 1.35568 | 0.94446 | 4.0344 | 75.11 | -0.2256 | -0.0221 | 0.2035 | 1,180.1949 | 0.11312 | -453.978836 | -453.970855 | -453.969911 | -454.011762 | 29.293 | CN=C1C=COC(O)=N1 | CN=c1ccoc(O)n1 | false | CCC1CCCC(C)C1 | N=c1ccocn1 | 126.115 | 29.6548 | -0.0893 | 4 | 1 |
66,883 | 2.64137 | 1.95985 | 1.39885 | 3.141 | 76.59 | -0.2158 | -0.0099 | 0.2059 | 949.9323 | 0.136449 | -384.688574 | -384.681236 | -384.680292 | -384.720114 | 29.091 | CC12C3C=CC(C13)C2=O | CC12C(=O)C3C=CC1C32 | false | CC1C2CCC3C2C13C | O=C1C2C=CC3C1C23 | 120.151 | 32.724 | 1.0074 | 1 | 0 |
33,923 | 3.57128 | 1.33022 | 1.12848 | 1.7984 | 80.43 | -0.2404 | -0.0076 | 0.2327 | 1,097.1223 | 0.135954 | -384.65218 | -384.644416 | -384.643471 | -384.684127 | 30.745 | C#CC12CCC=CC1O2 | C#CC12CCC=CC1O2 | true | CCC12CCCCC1C2 | C1=CC2OC2CC1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
71,839 | 2.44495 | 1.80838 | 1.5388 | 1.1839 | 76.68 | -0.2112 | 0.0114 | 0.2225 | 962.6661 | 0.148134 | -401.895321 | -401.887631 | -401.886687 | -401.926825 | 31.275 | CC12NC3C=CC1C23O | CC12NC3C=CC1C32O | false | CC12CC3CCC1C32C | C1=CC2C3NC1C23 | 123.155 | 32.9085 | -0.3524 | 2 | 2 |
116,732 | 2.27635 | 0.72343 | 0.5697 | 1.6152 | 80.13 | -0.2483 | 0.0181 | 0.2664 | 1,908.1514 | 0.144597 | -439.033772 | -439.022866 | -439.021922 | -439.072428 | 35.864 | COC=NCC#CCO | COC=NCC#CCO | true | CCCCCCCCC | 127.143 | 35.2298 | -0.3432 | 3 | 1 | |
31,713 | 3.59051 | 0.91664 | 0.80584 | 3.1598 | 87.02 | -0.2064 | 0.0389 | 0.2453 | 1,536.3654 | 0.18339 | -383.331787 | -383.322079 | -383.321135 | -383.367993 | 35.15 | CCC1=CNC(CC)=N1 | CCc1c[nH]c(CC)n1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 124.187 | 37.3437 | 1.5345 | 1 | 1 |
130,718 | 3.18463 | 1.49318 | 1.01655 | 2.8453 | 79.28 | -0.2371 | -0.0819 | 0.1552 | 1,068.5914 | 0.090557 | -415.6154 | -415.608137 | -415.607193 | -415.647246 | 27.42 | O=C1NN=CC=C1C#C | C#Cc1ccn[nH]c1=O | false | CCC1CCCCC1C | O=c1cccn[nH]1 | 120.111 | 32.7927 | -0.2488 | 2 | 1 |
14,885 | 5.01882 | 1.41334 | 1.14492 | 0.764 | 76.19 | -0.2304 | -0.0183 | 0.2121 | 1,013.5106 | 0.130827 | -346.580037 | -346.572675 | -346.57173 | -346.611539 | 28.037 | C#CC1=CCOCC1 | C#CC1=CCOCC1 | true | CCC1CCCCC1 | C1=CCOCC1 | 108.14 | 32.352 | 0.9663 | 1 | 0 |
23,348 | 3.9186 | 0.92713 | 0.85499 | 0.5174 | 70.12 | -0.2515 | 0.0042 | 0.2557 | 1,341.8947 | 0.122269 | -474.876162 | -474.867612 | -474.866668 | -474.909761 | 31.511 | OCC1C2OC1C2=NO | OCC1C2OC1C2=NO | true | CCC1C2CC1C2CC | N=C1C2CC1O2 | 129.115 | 28.4583 | -0.7939 | 4 | 2 |
10,933 | 4.27564 | 1.42162 | 1.30078 | 4.2063 | 73 | -0.2695 | 0.0333 | 0.3028 | 988.5804 | 0.142591 | -326.720485 | -326.712946 | -326.712002 | -326.752194 | 28.64 | CC12CC1C(C2)C#N | CC12CC(C#N)C1C2 | false | CCC1CC2(C)CC12 | C1CC2CC12 | 107.156 | 29.934 | 1.55608 | 1 | 0 |
41,305 | 3.7818 | 1.71658 | 1.63232 | 1.6052 | 74.7 | -0.2314 | 0.0515 | 0.2829 | 880.7031 | 0.150966 | -401.825771 | -401.819812 | -401.818868 | -401.855685 | 25.978 | C1C2C3C4OCC24CN13 | C1C2C3C4OCC24CN13 | true | C1CC23CC4CC2C4C13 | C1C2C3C4OCC24CN13 | 123.155 | 31.024 | -0.3008 | 2 | 0 |
3,417 | 5.03118 | 2.97575 | 2.12927 | 3.7131 | 55.26 | -0.2491 | 0.0167 | 0.2658 | 606.6364 | 0.104511 | -340.620847 | -340.615369 | -340.614425 | -340.65004 | 20.924 | N=C1OCC2NC12 | N=C1OCC2NC12 | true | CC1CCC2CC12 | N=C1OCC2NC12 | 98.105 | 24.3904 | -0.66573 | 3 | 2 |
119,220 | 2.05736 | 1.26162 | 0.88492 | 5.0945 | 74.55 | -0.2735 | 0.0072 | 0.2808 | 1,361.1865 | 0.144423 | -439.062385 | -439.052334 | -439.051389 | -439.098038 | 34.668 | COCC1(OC1C)C#N | COCC1(C#N)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 127.143 | 30.767 | 0.31388 | 3 | 0 |
34,952 | 3.63419 | 1.54371 | 1.3401 | 4.9303 | 72.46 | -0.2378 | 0.0317 | 0.2695 | 946.0354 | 0.128261 | -396.872501 | -396.866139 | -396.865195 | -396.903243 | 25.945 | N#CC1C2NC3C2NC13 | N#CC1C2NC3C1NC23 | false | CCC1C2CC3C1CC23 | C1C2NC3C1NC23 | 121.143 | 30.5264 | -1.17942 | 3 | 2 |
70,194 | 3.30052 | 1.30143 | 1.12139 | 3.244 | 80.81 | -0.24 | 0.0271 | 0.267 | 1,158.1485 | 0.172306 | -403.160753 | -403.152552 | -403.151608 | -403.193286 | 32.532 | CC12CC1OC(=N)CC2 | CC12CCC(=N)OC1C2 | false | CC1CCC2(C)CC2C1 | N=C1CCC2CC2O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
38,291 | 3.77515 | 1.7032 | 1.68787 | 1.5507 | 77.15 | -0.234 | 0.0716 | 0.3056 | 889.0708 | 0.163395 | -385.81164 | -385.805884 | -385.80494 | -385.841335 | 25.946 | C1C2OC1C1C3CC1C23 | C1C2OC1C1C3CC1C23 | true | C1C2CC1C1C3CC1C23 | C1C2OC1C1C3CC1C23 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
30,263 | 4.54996 | 1.2925 | 1.04657 | 3.0398 | 78.85 | -0.179 | 0.0535 | 0.2325 | 1,143.5651 | 0.149926 | -401.985588 | -401.978014 | -401.97707 | -402.017676 | 29.556 | CC1CN2C=CC=C2O1 | CC1Cn2cccc2O1 | false | CC1CC2CCCC2C1 | c1cc2n(c1)CCO2 | 123.155 | 34.522 | 1.269 | 2 | 0 |
4,057 | 5.46529 | 1.19935 | 1.02149 | 0.9769 | 67.71 | -0.2405 | 0.0094 | 0.2498 | 1,108.2604 | 0.14201 | -400.97268 | -400.964706 | -400.963761 | -401.005024 | 30.081 | ON=C1CCC(O)C1 | ON=C1CCC(O)C1 | true | CCC1CCC(C)C1 | N=C1CCCC1 | 115.132 | 29.0793 | 0.3614 | 3 | 2 |
90,972 | 3.68526 | 1.35748 | 1.26438 | 1.3194 | 82.74 | -0.2397 | 0.0921 | 0.3317 | 1,097.5844 | 0.184405 | -387.02818 | -387.020746 | -387.019802 | -387.059932 | 31.035 | CC1CC2C3CC2(C3)O1 | CC1CC2C3CC2(C3)O1 | true | CC1CC2C3CC2(C1)C3 | C1CC2C3CC2(C3)O1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
82,482 | 3.27238 | 1.44862 | 1.34523 | 1.6766 | 84.69 | -0.2174 | 0.0795 | 0.2969 | 1,086.8782 | 0.195463 | -367.173314 | -367.165181 | -367.164236 | -367.205328 | 33.026 | CC1C2CC3(C)CC1N23 | CC1C2CC3(C)CC1N23 | true | CC1C2CC3(C)CC1C23 | C1C2CC3CC1N23 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
28,118 | 5.2738 | 1.3146 | 1.05922 | 1.0001 | 75.84 | -0.193 | 0.0068 | 0.1998 | 1,083.1674 | 0.115157 | -416.858403 | -416.851195 | -416.850251 | -416.89006 | 27.47 | CC1=NC2=C(O1)C=CN2 | Cc1nc2[nH]ccc2o1 | false | CC1CC2CCCC2C1 | c1cc2ocnc2[nH]1 | 122.127 | 33.0967 | 1.46432 | 2 | 1 |
129,358 | 6.5774 | 0.76634 | 0.68934 | 3.1467 | 66.14 | -0.277 | -0.0455 | 0.2314 | 1,507.3589 | 0.10003 | -469.967455 | -469.959163 | -469.958219 | -470.003484 | 27.623 | N=COCC1=CON=N1 | N=COCc1conn1 | false | CCCCC1CCCC1 | c1conn1 | 127.103 | 27.8707 | 0.19327 | 5 | 1 |
1,642 | 4.97294 | 2.02486 | 1.45221 | 8.8749 | 52.78 | -0.2307 | -0.0335 | 0.1972 | 791.4402 | 0.101413 | -377.816466 | -377.808827 | -377.807883 | -377.84901 | 25.863 | C[NH+]=C(N)C([O-])=O | C[NH+]=C(N)C(=O)[O-] | false | CCC(C)C(C)C | 102.093 | 21.0881 | -4.1961 | 2 | 2 | |
7,757 | 3.42716 | 1.93364 | 1.35605 | 3.2921 | 67.47 | -0.2115 | 0.0134 | 0.2249 | 905.1202 | 0.132604 | -379.982595 | -379.975029 | -379.974084 | -380.014951 | 28.284 | CC1NC(=O)NC=C1 | CC1C=CNC(=O)N1 | false | CC1CCCC(C)C1 | O=C1NC=CCN1 | 112.132 | 30.2694 | 0.2014 | 1 | 2 |
110,706 | 3.32793 | 1.30918 | 1.19728 | 2.4096 | 73.76 | -0.2446 | -0.004 | 0.2406 | 1,083.9082 | 0.13539 | -421.795743 | -421.787833 | -421.786889 | -421.828418 | 29.859 | COC1C2C=CC1C2=O | COC1C2C=CC1C2=O | true | CCC1C2CCC1C2C | O=C1C2C=CC1C2 | 124.139 | 31.924 | 0.3863 | 2 | 0 |
89,401 | 2.68592 | 1.46136 | 1.21355 | 2.6298 | 68.5 | -0.2359 | -0.0249 | 0.211 | 1,053.3158 | 0.135499 | -458.970409 | -458.962175 | -458.961231 | -459.00297 | 31.896 | OC1CC2(O)CC2C1=O | O=C1C(O)CC2(O)CC12 | false | CC1CC2(C)CC2C1C | O=C1CCC2CC12 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
62,542 | 2.42432 | 1.45516 | 1.20664 | 2.685 | 67.72 | -0.2941 | -0.0169 | 0.2772 | 1,063.7783 | 0.110735 | -453.948527 | -453.939714 | -453.93877 | -453.982084 | 31.874 | CC1(O)C(OC1=N)C#N | CC1(O)C(=N)OC1C#N | false | CCC1CC(C)C1(C)C | N=C1CCO1 | 126.115 | 28.8365 | -0.36295 | 4 | 2 |
76,109 | 3.05679 | 1.37184 | 1.13927 | 0.8658 | 78.02 | -0.2405 | 0.0215 | 0.262 | 1,115.5922 | 0.145522 | -401.869019 | -401.859945 | -401.859001 | -401.902398 | 34.313 | CC12CN1C(C#C)C2O | C#CC1C(O)C2(C)CN12 | false | CCC1C(C)C2(C)CC12 | C1CN2CC12 | 123.155 | 33.7388 | -0.563 | 2 | 1 |
22,637 | 3.76581 | 1.08442 | 0.97792 | 1.9995 | 76.34 | -0.2283 | 0.0146 | 0.2429 | 1,227.2581 | 0.147381 | -439.04388 | -439.035523 | -439.034579 | -439.076483 | 32.835 | ON=C1CCC2(O)CC12 | ON=C1CCC2(O)CC12 | true | CCC1CCC2(C)CC12 | N=C1CCC2CC12 | 127.143 | 31.5123 | 0.3614 | 3 | 2 |
74,539 | 4.71014 | 1.46438 | 1.30291 | 2.3323 | 76.98 | -0.2169 | -0.0003 | 0.2166 | 985.3635 | 0.13562 | -384.556483 | -384.549733 | -384.548789 | -384.587243 | 27.988 | CC1=CC23OC4C2C1C34 | CC1=CC23OC4C2C1C43 | false | CC1CC23CC4C2C1C43 | C1=CC23OC4C2C1C43 | 120.151 | 31.831 | 0.9597 | 1 | 0 |
57,240 | 2.78234 | 1.24268 | 1.05642 | 3.459 | 75.96 | -0.2831 | -0.0892 | 0.1939 | 1,164.2832 | 0.119915 | -400.734819 | -400.724796 | -400.723852 | -400.769816 | 35.592 | CC(C)(C#C)C(=O)C#N | C#CC(C)(C)C(=O)C#N | false | CCC(C)C(C)(C)CC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
109,077 | 3.43624 | 1.20662 | 1.15095 | 2.2042 | 75.72 | -0.2309 | 0.0222 | 0.2532 | 1,146.8949 | 0.161047 | -423.019837 | -423.011989 | -423.011045 | -423.052428 | 30.458 | OCC1=CC2CCC1O2 | OCC1=CC2CCC1O2 | true | CCC1CC2CCC1C2 | C1=CC2CCC1O2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
120,054 | 4.26204 | 0.9538 | 0.92002 | 0.7729 | 82.66 | -0.245 | 0.0925 | 0.3375 | 1,376.5224 | 0.183082 | -387.022455 | -387.01411 | -387.013166 | -387.056042 | 31.874 | COCC1C2C3CC1C23 | COCC1C2CC3C1C23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1C23 | 124.183 | 33.943 | 1.1447 | 1 | 0 |
89,147 | 2.20558 | 1.67536 | 1.4203 | 2.5409 | 77.72 | -0.2419 | 0.0592 | 0.3011 | 1,055.7099 | 0.182532 | -424.199982 | -424.191363 | -424.190419 | -424.232406 | 34.845 | CC12CC(O)C1CC2O | CC12CC(O)C1CC2O | true | CC1CC2(C)C(C)CC12 | C1CC2CCC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
5,005 | 3.48829 | 2.35574 | 1.40766 | 0.9873 | 65.2 | -0.2044 | -0.0278 | 0.1766 | 805.6183 | 0.099044 | -394.852834 | -394.846419 | -394.845475 | -394.883134 | 24.892 | NC1=CN=CNC1=O | Nc1cnc[nH]c1=O | false | CC1CCCCC1C | O=c1ccnc[nH]1 | 111.104 | 29.2701 | -0.6479 | 3 | 2 |
118,841 | 2.50168 | 0.8243 | 0.69674 | 1.3636 | 90.33 | -0.255 | 0.0788 | 0.3339 | 1,757.2777 | 0.226892 | -389.481657 | -389.470361 | -389.469417 | -389.518515 | 41.192 | CCCC1(C)CC1CO | CCCC1(C)CC1CO | true | CCCC1(C)CC1CC | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
81,113 | 2.66365 | 1.70576 | 1.28578 | 1.0731 | 83.32 | -0.2112 | 0.0051 | 0.2163 | 1,026.2067 | 0.146609 | -364.713332 | -364.705372 | -364.704428 | -364.745222 | 32.262 | CN1C2CC1(C=C2)C#C | C#CC12C=CC(C1)N2C | false | CCC12CCC(C1)C2C | C1=CC2CC1N2 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
70,174 | 3.61427 | 1.34499 | 1.12807 | 4.2651 | 81.54 | -0.234 | -0.0352 | 0.1988 | 1,113.2843 | 0.148563 | -401.955778 | -401.947884 | -401.94694 | -401.988049 | 31.007 | CC12CC1OC(=N)C=C2 | CC12C=CC(=N)OC1C2 | false | CC1CCC2(C)CC2C1 | N=C1C=CC2CC2O1 | 123.155 | 34.4637 | 1.32867 | 2 | 1 |
2,794 | 5.11018 | 1.98427 | 1.53607 | 1.5444 | 50.84 | -0.2602 | -0.0407 | 0.2195 | 758.3969 | 0.100524 | -381.574124 | -381.567261 | -381.566317 | -381.605445 | 23.942 | OCC1OCC1=O | O=C1COC1CO | false | CCC1CCC1C | O=C1COC1 | 102.089 | 21.8328 | -1.0534 | 3 | 1 |
48,218 | 1.71033 | 1.43623 | 1.43588 | 4.0878 | 66.06 | -0.2704 | -0.0597 | 0.2107 | 1,059.6709 | 0.082908 | -456.534296 | -456.524574 | -456.52363 | -456.569987 | 32.158 | O=CC(C=O)(C=O)C#C | C#CC(C=O)(C=O)C=O | false | CCC(CC)(CC)CC | 124.095 | 29.458 | -0.7973 | 3 | 0 | |
55,858 | 3.48756 | 0.82084 | 0.75899 | 3.8393 | 83.51 | -0.234 | 0.0385 | 0.2725 | 1,589.0094 | 0.19222 | -404.382972 | -404.372292 | -404.371348 | -404.419351 | 39.136 | CC1(C)CC1CC(N)=O | CC1(C)CC1CC(N)=O | true | CC(C)CC1CC1(C)C | C1CC1 | 127.187 | 35.6994 | 0.9079 | 1 | 1 |
23,159 | 2.63757 | 1.20235 | 0.91666 | 0.773 | 75.34 | -0.2542 | -0.0085 | 0.2457 | 1,246.9162 | 0.121411 | -437.789591 | -437.780524 | -437.77958 | -437.823524 | 33.764 | ON=C1CC(O)C1C#C | C#CC1C(=NO)CC1O | false | CCC1CC(C)C1CC | N=C1CCC1 | 125.127 | 32.1683 | -0.1694 | 3 | 2 |
34,820 | 5.1532 | 1.09273 | 1.00954 | 1.7047 | 76.82 | -0.2499 | 0.036 | 0.2858 | 1,169.6806 | 0.122963 | -400.596768 | -400.589116 | -400.588172 | -400.628744 | 30.014 | C#CC1C2OC1C21NC1 | C#CC1C2OC1C21CN1 | false | CCC1C2CC1C21CC1 | C1C2OC1C21CN1 | 121.139 | 31.7177 | -0.6412 | 2 | 1 |
13,670 | 5.08036 | 0.94927 | 0.87412 | 3.2299 | 73.11 | -0.2382 | 0.0334 | 0.2715 | 1,309.2903 | 0.153335 | -343.968181 | -343.959511 | -343.958567 | -344.002075 | 30.888 | CN1CC1CCC#N | CN1CC1CCC#N | true | CCCCC1CC1C | C1CN1 | 110.16 | 31.265 | 0.60418 | 2 | 0 |
4,901 | 6.72676 | 1.28981 | 1.09673 | 3.9245 | 52.06 | -0.2462 | 0.006 | 0.2523 | 982.6707 | 0.083653 | -455.651582 | -455.644669 | -455.643724 | -455.683194 | 24.507 | OCC1=COC(=O)O1 | O=c1occ(CO)o1 | false | CCC1CCC(C)C1 | O=c1occo1 | 116.072 | 23.1668 | -0.2749 | 4 | 1 |
40,704 | 3.37152 | 1.05122 | 0.92667 | 2.3677 | 76.38 | -0.2551 | 0.0824 | 0.3375 | 1,308.8712 | 0.158639 | -422.960378 | -422.951884 | -422.95094 | -422.994336 | 31.485 | C1OC1C1CC1C1CO1 | C1OC1C1CC1C1CO1 | true | C1CC1C1CC1C1CC1 | C1OC1C1CC1C1CO1 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
87,912 | 3.81514 | 1.02137 | 0.92819 | 2.9294 | 82.78 | -0.2327 | -0.0125 | 0.2202 | 1,334.3385 | 0.182245 | -387.119483 | -387.110639 | -387.109695 | -387.153146 | 34.068 | CC1CC11CCC(=O)C1 | CC1CC12CCC(=O)C2 | false | CC1CCC2(C1)CC2C | O=C1CCC2(CC2)C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
104,585 | 2.15017 | 1.33214 | 0.97425 | 2.9625 | 74.82 | -0.2409 | 0.0283 | 0.2692 | 1,277.0929 | 0.169545 | -440.309346 | -440.299433 | -440.298489 | -440.345369 | 36.177 | CCC1(CC(N)=O)CO1 | CCC1(CC(N)=O)CO1 | true | CCC1(CC(C)C)CC1 | C1CO1 | 129.159 | 32.7854 | 0.0408 | 2 | 1 |
100,969 | 2.31717 | 1.03987 | 0.96971 | 1.2589 | 89.05 | -0.2482 | 0.0744 | 0.3226 | 1,457.8653 | 0.226145 | -389.488589 | -389.477355 | -389.476411 | -389.524441 | 42.075 | CCC(C)C1(O)CC1C | CCC(C)C1(O)CC1C | true | CCC(C)C1(C)CC1C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
61,913 | 3.7186 | 0.7338 | 0.6389 | 5.7041 | 69.28 | -0.2654 | -0.0015 | 0.2639 | 1,646.9352 | 0.135967 | -455.193323 | -455.183872 | -455.182927 | -455.228811 | 33.334 | [NH3+]C(CCC#N)C([O-])=O | N#CCCC([NH3+])C(=O)[O-] | false | CCCCC(C)C(C)C | 128.131 | 26.5301 | -2.34942 | 3 | 1 | |
65,998 | 2.80365 | 1.3182 | 1.17535 | 3.2728 | 69.1 | -0.2391 | 0.0215 | 0.2606 | 1,098.4168 | 0.136102 | -455.12734 | -455.11874 | -455.117796 | -455.160799 | 31.884 | NC1(CNC1=O)C1CO1 | NC1(C2CO2)CNC1=O | false | CC1CCC1(C)C1CC1 | O=C1NCC1C1CO1 | 128.131 | 29.6681 | -1.7875 | 3 | 2 |
133,514 | 2.82052 | 1.33688 | 1.11152 | 3.6058 | 53.05 | -0.2736 | -0.0294 | 0.2442 | 1,053.5215 | 0.084862 | -584.237506 | -584.229275 | -584.22833 | -584.271656 | 28.559 | FC(F)(F)C(=O)N1CC1 | O=C(N1CC1)C(F)(F)F | false | CC(C1CC1)C(C)(C)C | C1CN1 | 139.076 | 22.635 | 0.3909 | 1 | 0 |
60,991 | 2.39135 | 1.24568 | 0.94424 | 4.117 | 73.99 | -0.259 | -0.0353 | 0.2236 | 1,247.6323 | 0.133383 | -417.993848 | -417.98444 | -417.983495 | -418.029078 | 32.889 | CC(C=O)N1CC1C#N | CC(C=O)N1CC1C#N | true | CCC(C)C1CC1CC | C1CN1 | 124.143 | 31.633 | -0.21842 | 3 | 0 |
70,348 | 2.71456 | 1.7532 | 1.46412 | 1.7531 | 80.76 | -0.2558 | 0.0887 | 0.3445 | 1,004.0483 | 0.184756 | -387.082339 | -387.074921 | -387.073976 | -387.113555 | 31.176 | CC12OC1CC1CC2C1 | CC12OC1CC1CC2C1 | true | CC12CC1CC1CC2C1 | C1C2CC1C1OC1C2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
1,211 | 8.12805 | 1.33752 | 1.16507 | 1.5599 | 57.1 | -0.2708 | 0.01 | 0.2808 | 962.1235 | 0.098562 | -344.452972 | -344.444932 | -344.443988 | -344.486557 | 26.681 | CC(=O)OCC#C | C#CCOC(C)=O | false | CCCCC(C)C | 98.101 | 25.466 | 0.1827 | 2 | 0 | |
124,589 | 3.75065 | 0.99944 | 0.95424 | 3.3015 | 74.67 | -0.2238 | 0.0042 | 0.228 | 1,308.4871 | 0.147701 | -435.27591 | -435.267052 | -435.266108 | -435.310012 | 32.724 | CC(C)N1C=C(O)N=N1 | CC(C)n1cc(O)nn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]nn1 | 127.147 | 32.0718 | 0.5646 | 4 | 1 |
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