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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
47,550 | 2.67986 | 1.51756 | 1.04999 | 3.5722 | 71.57 | -0.2425 | 0.0223 | 0.2649 | 1,115.5716 | 0.150089 | -439.103258 | -439.095498 | -439.094554 | -439.135846 | 29.818 | O=C1CC2OC2CCN1 | O=C1CC2OC2CCN1 | true | CC1CCCC2CC2C1 | O=C1CC2OC2CCN1 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
58,921 | 2.80152 | 1.56822 | 1.22641 | 1.0116 | 78.3 | -0.234 | 0.0589 | 0.2928 | 1,086.7418 | 0.169765 | -403.040264 | -403.031809 | -403.030865 | -403.073405 | 32.77 | CC(C)C12OC3C1NC23 | CC(C)C12OC3C1NC32 | false | CC(C)C12CC3C1CC32 | N1C2C3OC2C13 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
57,691 | 2.95968 | 0.90283 | 0.8195 | 6.0308 | 74.04 | -0.3025 | -0.0115 | 0.291 | 1,425.6057 | 0.132775 | -418.016291 | -418.006198 | -418.005254 | -418.052805 | 35.101 | CC(C)(OCC#N)C#N | CC(C)(C#N)OCC#N | false | CCCCC(C)(C)CC | 124.143 | 31.257 | 0.82876 | 3 | 0 | |
76,353 | 1.93407 | 1.40446 | 1.19506 | 4.571 | 84.03 | -0.2589 | 0.0112 | 0.27 | 1,181.6102 | 0.14489 | -364.787992 | -364.778058 | -364.777114 | -364.822461 | 36.086 | CC1C(C)C1(C#C)C#N | C#CC1(C#N)C(C)C1C | false | CCC1(CC)C(C)C1C | C1CC1 | 119.167 | 35.207 | 1.41538 | 1 | 0 |
11,240 | 4.5969 | 1.49621 | 1.26969 | 1.3998 | 64.64 | -0.2274 | 0.0212 | 0.2486 | 940.7449 | 0.107722 | -378.706477 | -378.698977 | -378.698032 | -378.738877 | 27.657 | NC1=NCC(O1)C#C | C#CC1CN=C(N)O1 | false | CCC1CCC(C)C1 | C1=NCCO1 | 110.116 | 30.1954 | -0.6669 | 3 | 1 |
50,201 | 3.65418 | 1.18637 | 1.07711 | 4.6151 | 61.84 | -0.2568 | -0.0473 | 0.2094 | 1,090.4875 | 0.100414 | -473.80832 | -473.800821 | -473.799877 | -473.841258 | 27.1 | O=CC1NC2C1OC2=O | O=CC1NC2C(=O)OC12 | false | CCC1CC2C(C)CC12 | O=C1OC2CNC12 | 127.099 | 26.6557 | -1.5489 | 4 | 1 |
104,008 | 2.90781 | 1.33537 | 1.21503 | 1.3277 | 84.71 | -0.2619 | 0.0755 | 0.3373 | 1,156.7071 | 0.207401 | -388.277704 | -388.269054 | -388.26811 | -388.310408 | 34.954 | CC1(CO)CC2CC1C2 | CC1(CO)CC2CC1C2 | true | CCC1(C)CC2CC1C2 | C1CC2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
48,950 | 3.82684 | 1.3939 | 1.34628 | 1.7547 | 64.91 | -0.2506 | -0.027 | 0.2236 | 954.7144 | 0.113814 | -457.757126 | -457.750611 | -457.749666 | -457.788291 | 25.532 | O=CC12CC3OC1C2O3 | O=CC12CC3OC1C2O3 | true | CCC12CC3CC1C2C3 | C1C2OC3C1C3O2 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
36,669 | 3.16639 | 0.79128 | 0.67115 | 4.2458 | 82.89 | -0.2662 | 0.027 | 0.2932 | 1,631.6482 | 0.146323 | -364.78489 | -364.775479 | -364.774535 | -364.82004 | 34.065 | C#CCCC1CC1C#N | C#CCCC1CC1C#N | true | CCCCC1CC1CC | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
43,333 | 3.00475 | 1.53954 | 1.13495 | 5.1519 | 79.5 | -0.2423 | -0.0645 | 0.1777 | 1,052.3318 | 0.126855 | -400.743406 | -400.736238 | -400.735294 | -400.775637 | 27.809 | O=C1C=CC2NC2C=C1 | O=C1C=CC2NC2C=C1 | true | CC1CCC2CC2CC1 | O=C1C=CC2NC2C=C1 | 121.139 | 33.9987 | 0.0219 | 2 | 1 |
18,949 | 7.05539 | 1.3524 | 1.32009 | 3.1445 | 70.04 | -0.2419 | -0.0224 | 0.2195 | 937.4309 | 0.130879 | -346.532176 | -346.525768 | -346.524824 | -346.562958 | 24.76 | O=CC1C2C3CC2C13 | O=CC1C2C3CC2C13 | true | CCC1C2C3CC2C13 | C1C2C3CC2C13 | 108.14 | 28.131 | 0.6972 | 1 | 0 |
57,483 | 2.68237 | 1.10148 | 0.98017 | 0.0557 | 94.95 | -0.2958 | 0.073 | 0.3688 | 1,418.5682 | 0.252467 | -353.585847 | -353.575451 | -353.574506 | -353.62127 | 40.497 | CC(C)(C)C1CCCC1 | CC(C)(C)C1CCCC1 | true | CC(C)(C)C1CCCC1 | C1CCCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
131,287 | 4.96847 | 1.05555 | 0.91564 | 3.1362 | 70.7 | -0.2311 | 0.0093 | 0.2405 | 1,240.5589 | 0.126541 | -434.077163 | -434.069603 | -434.068659 | -434.109915 | 28.412 | OC1=NN(C=N1)C1CC1 | Oc1ncn(C2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1ncn(C2CC2)n1 | 125.131 | 29.9578 | 0.3186 | 4 | 1 |
11,422 | 4.26773 | 1.45048 | 1.14043 | 2.9162 | 61.49 | -0.2722 | 0.0042 | 0.2764 | 1,034.0803 | 0.130212 | -420.924611 | -420.916892 | -420.915947 | -420.957205 | 27.551 | CCC1OCC(=O)O1 | CCC1OCC(=O)O1 | true | CCC1CCC(C)C1 | O=C1COCO1 | 116.116 | 26.123 | 0.2959 | 3 | 0 |
102,584 | 2.36579 | 0.98405 | 0.75215 | 0.1095 | 96.37 | -0.2788 | 0.0868 | 0.3656 | 1,661.2268 | 0.25184 | -353.556585 | -353.545743 | -353.544798 | -353.592885 | 40.441 | CCC(CC)C1CCC1 | CCC(CC)C1CCC1 | true | CCC(CC)C1CCC1 | C1CCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
52,119 | 4.1425 | 0.91211 | 0.83298 | 2.3983 | 73.71 | -0.2517 | 0.0277 | 0.2795 | 1,388.2084 | 0.147396 | -439.073105 | -439.064459 | -439.063514 | -439.108028 | 31.334 | O=CNCC12CCC1O2 | O=CNCC12CCC1O2 | true | CCCCC12CCC1C2 | C1CC2OC12 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
56,225 | 4.12457 | 0.59377 | 0.56224 | 3.9525 | 77 | -0.2379 | -0.0092 | 0.2287 | 1,968.4198 | 0.167766 | -440.347749 | -440.336495 | -440.335551 | -440.387104 | 37.777 | CC(=O)CCCC(N)=O | CC(=O)CCCC(N)=O | true | CC(C)CCCC(C)C | 129.159 | 33.7264 | 0.231 | 2 | 1 | |
45,588 | 2.7408 | 1.61984 | 1.28222 | 2.5998 | 67.28 | -0.2381 | -0.0322 | 0.2059 | 1,000.131 | 0.137401 | -458.960183 | -458.952948 | -458.952004 | -458.992062 | 28.106 | O=C1CC2COCOC12 | O=C1CC2COCOC12 | true | CC1CC2CCCCC12 | O=C1CC2COCOC12 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
108,991 | 3.18196 | 1.17515 | 1.10569 | 2.5927 | 82.51 | -0.2346 | 0.0067 | 0.2413 | 1,204.5031 | 0.159469 | -385.888646 | -385.880443 | -385.879499 | -385.921791 | 31.482 | CCC1=CC2CC1C2=O | CCC1=CC2CC1C2=O | true | CCC1CC2CC1C2C | O=C1C2C=CC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
89,161 | 2.19714 | 1.69482 | 1.34081 | 2.0956 | 70.51 | -0.2477 | 0.055 | 0.3026 | 1,042.4867 | 0.158157 | -460.128899 | -460.12034 | -460.119396 | -460.161882 | 33.526 | CC1OC2C(O)CC12O | CC1OC2C(O)CC12O | true | CC1CC2(C)C(C)CC12 | C1CC2OCC12 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
70,950 | 3.37133 | 1.38066 | 1.1797 | 3.5133 | 78.12 | -0.2462 | 0.0028 | 0.249 | 1,082.5513 | 0.147728 | -401.856925 | -401.849392 | -401.848448 | -401.888549 | 30.481 | CC12CC3(C1)NC(=O)C23 | CC12CC3(C1)NC(=O)C23 | true | CC1CC23CC(C)(C2)C13 | O=C1NC23CC(C2)C13 | 123.155 | 31.7047 | 0.2849 | 1 | 1 |
95,801 | 2.24074 | 1.43751 | 1.05302 | 1.1605 | 88.64 | -0.2416 | 0.0792 | 0.3208 | 1,288.9104 | 0.229469 | -389.516773 | -389.506991 | -389.506047 | -389.550524 | 38.312 | CC1CCOC(C)C1C | CC1CCOC(C)C1C | true | CC1CCCC(C)C1C | C1CCOCC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
38,914 | 3.02293 | 1.64262 | 1.20161 | 0.1758 | 89.85 | -0.2115 | 0.0224 | 0.2338 | 1,081.0067 | 0.185772 | -349.949302 | -349.942042 | -349.941098 | -349.980591 | 30.56 | C1C2CC3CCC=CC123 | C1=CC23CC2CC3CC1 | false | C1CCC23CC2CC3C1 | C1=CC23CC2CC3CC1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
9,622 | 3.66275 | 1.31627 | 1.27072 | 2.2915 | 66.15 | -0.2553 | -0.0039 | 0.2514 | 1,027.3808 | 0.140507 | -400.991321 | -400.982648 | -400.981704 | -401.02463 | 31.046 | CC1(CO)CN1C=O | CC1(CO)CN1C=O | true | CCC1CC1(C)CC | C1CN1 | 115.132 | 28.2608 | -0.7906 | 2 | 1 |
73,731 | 2.71402 | 1.9293 | 1.41258 | 1.2819 | 66.94 | -0.2246 | 0.059 | 0.2836 | 925.8234 | 0.136831 | -458.904171 | -458.897125 | -458.896181 | -458.93519 | 28.646 | OC12COCC3OC1C23 | OC12COCC3OC1C32 | false | CC12CCCC3CC1C32 | C1OCC2C3OC1C23 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
69,734 | 3.6549 | 1.63563 | 1.43371 | 1.2672 | 74.48 | -0.2225 | 0.0792 | 0.3017 | 940.8445 | 0.149795 | -401.853559 | -401.847004 | -401.84606 | -401.883989 | 28.159 | OC12CC1C1C3CN1C23 | OC12CC1C1C3CN1C32 | false | CC12CC1C1C3CC1C32 | C1C2C1C1C3CN1C23 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
125,410 | 2.84084 | 1.48604 | 1.03284 | 2.9373 | 75.32 | -0.2352 | 0.0026 | 0.2379 | 1,140.9135 | 0.136373 | -417.975402 | -417.967272 | -417.966328 | -418.008645 | 29.814 | CC1=CON=C1N1CC1 | Cc1conc1N1CC1 | false | CC1CCCC1C1CC1 | c1cc(N2CC2)no1 | 124.143 | 33.453 | 0.80302 | 3 | 0 |
54,956 | 2.39898 | 1.38854 | 1.12393 | 3.4132 | 76.04 | -0.2469 | 0.0304 | 0.2773 | 1,151.5802 | 0.133545 | -417.986562 | -417.977042 | -417.976098 | -418.020741 | 35.3 | CC1(CN1C(N)=O)C#C | C#CC1(C)CN1C(N)=O | false | CCC1(C)CC1C(C)C | C1CN1 | 124.143 | 33.5274 | -0.2274 | 1 | 1 |
15,888 | 2.67055 | 1.85797 | 1.21438 | 4.1021 | 67.65 | -0.2663 | 0.0131 | 0.2794 | 1,027.0368 | 0.153096 | -384.981623 | -384.973157 | -384.972213 | -385.014736 | 30.531 | CCC1C(C)OC1=O | CCC1C(=O)OC1C | false | CCC1C(C)CC1C | O=C1CCO1 | 114.144 | 29.335 | 0.9579 | 2 | 0 |
118,385 | 3.09465 | 0.78788 | 0.66016 | 1.1824 | 83.2 | -0.2573 | 0.0449 | 0.3022 | 1,673.6621 | 0.155266 | -385.815411 | -385.804667 | -385.803723 | -385.851763 | 38.285 | OCCC(CC#C)C#C | C#CCC(C#C)CCO | false | CCCC(CC)CCC | 122.167 | 37.4758 | 0.6415 | 1 | 1 | |
84,325 | 2.72449 | 1.4668 | 1.03621 | 1.9735 | 78.26 | -0.2547 | -0.0508 | 0.2038 | 1,140.017 | 0.13788 | -418.07272 | -418.064627 | -418.063683 | -418.105998 | 30.609 | CC1C=CC(=O)NC1=N | CC1C=CC(=O)NC1=N | true | CC1CCC(C)C(C)C1 | N=C1CC=CC(=O)N1 | 124.143 | 34.1734 | 0.28577 | 2 | 2 |
30,766 | 2.98546 | 1.20123 | 0.92085 | 3.7505 | 86.96 | -0.2033 | 0.0396 | 0.2429 | 1,347.6095 | 0.182676 | -383.326823 | -383.316868 | -383.315923 | -383.362218 | 35.515 | CCC1=C(C)N(C)C=N1 | CCc1ncn(C)c1C | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 124.187 | 37.323 | 1.29092 | 2 | 0 |
48,387 | 2.84094 | 1.25902 | 1.05479 | 3.8902 | 61.92 | -0.2792 | -0.0928 | 0.1864 | 1,095.3399 | 0.073649 | -472.606273 | -472.597738 | -472.596794 | -472.640138 | 28.754 | O=CC1(OC1C#N)C=O | N#CC1OC1(C=O)C=O | false | CCC1CC1(CC)CC | C1CO1 | 125.083 | 25.345 | -0.95462 | 4 | 0 |
94,528 | 3.1825 | 1.09089 | 0.86643 | 3.8064 | 80.07 | -0.2298 | -0.0687 | 0.1611 | 1,342.953 | 0.158608 | -419.206827 | -419.197536 | -419.196592 | -419.241429 | 33.284 | CC1CCN1C(=N)C=O | CC1CCN1C(=N)C=O | true | CCC(C)C1CCC1C | C1CNC1 | 126.159 | 34.5757 | 0.25677 | 2 | 1 |
16,088 | 4.67851 | 1.80577 | 1.5418 | 2.667 | 63.79 | -0.2482 | -0.0087 | 0.2394 | 796.4796 | 0.097504 | -357.647539 | -357.641126 | -357.640181 | -357.677936 | 24.427 | N#CC12CC1N=CN2 | N#CC12CC1N=CN2 | true | CCC12CCCC1C2 | C1=NC2CC2N1 | 107.116 | 28.3767 | -0.34742 | 3 | 1 |
90,958 | 2.57443 | 1.60654 | 1.36807 | 0.1666 | 89.39 | -0.274 | 0.0879 | 0.3619 | 1,096.1864 | 0.207305 | -351.136176 | -351.127939 | -351.126995 | -351.168329 | 33.658 | CC1CC2C3CC2(C)C13 | CC1CC2C3CC2(C)C13 | true | CC1CC2C3CC2(C)C13 | C1CC2C3CC2C13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
87,380 | 2.12009 | 1.59731 | 1.05597 | 3.6104 | 77.14 | -0.2375 | -0.0359 | 0.2016 | 1,186.2728 | 0.156604 | -423.020193 | -423.010995 | -423.010051 | -423.054235 | 34.11 | CC1OC11C(C)CC1=O | CC1CC(=O)C12OC2C | false | CC1CC(C)C12CC2C | O=C1CCC12CO2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
132,261 | 3.52935 | 1.28162 | 0.9402 | 5.5145 | 66.17 | -0.2988 | -0.0894 | 0.2094 | 1,093.0861 | 0.067322 | -455.755733 | -455.749151 | -455.748207 | -455.787151 | 23.979 | FC1=NC(=NC=C1)C#N | N#Cc1nccc(F)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 123.09 | 26.705 | 0.48738 | 3 | 0 |
93,500 | 2.61947 | 1.32693 | 0.94026 | 3.1963 | 83.42 | -0.2174 | -0.0124 | 0.2049 | 1,292.2948 | 0.194482 | -404.372971 | -404.363797 | -404.362853 | -404.406693 | 35.192 | CC1CCC(=O)CN1C | CC1CCC(=O)CN1C | true | CC1CCC(C)C(C)C1 | O=C1CCCNC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
12,668 | 2.77755 | 2.0982 | 1.38128 | 3.7304 | 72.17 | -0.2328 | 0.0385 | 0.2713 | 950.4896 | 0.166488 | -365.122252 | -365.113926 | -365.112981 | -365.154927 | 30.607 | CC1CCC(=O)N1C | CC1CCC(=O)N1C | true | CC1CCC(C)C1C | O=C1CCCN1 | 113.16 | 31.466 | 0.6271 | 1 | 0 |
6,499 | 3.47299 | 1.22638 | 1.17732 | 1.7324 | 78.15 | -0.2588 | 0.0812 | 0.3401 | 1,182.9021 | 0.197856 | -350.200285 | -350.190619 | -350.189675 | -350.2345 | 35.873 | CC(C)CC1(C)CO1 | CC(C)CC1(C)CO1 | true | CC(C)CC1(C)CC1 | C1CO1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
102,159 | 2.49267 | 1.11178 | 0.86076 | 6.3178 | 73.93 | -0.2492 | 0.0231 | 0.2723 | 1,352.8237 | 0.146588 | -439.084585 | -439.07498 | -439.074036 | -439.119567 | 35 | [NH3+]CC(CC#C)C([O-])=O | C#CCC(C[NH3+])C(=O)[O-] | false | CCCC(CC)C(C)C | 127.143 | 29.7021 | -2.3823 | 2 | 1 | |
963 | 3.64667 | 3.22757 | 1.73951 | 1.4211 | 64.04 | -0.1744 | 0.0523 | 0.2267 | 713.5505 | 0.126463 | -304.73336 | -304.72601 | -304.725066 | -304.764728 | 26.72 | CC1=C(N)C=CN1 | Cc1[nH]ccc1N | false | CC1CCCC1C | c1cc[nH]c1 | 96.133 | 29.9421 | 0.90532 | 1 | 2 |
111,199 | 2.03996 | 1.5964 | 1.05634 | 2.2605 | 82.1 | -0.2228 | -0.0233 | 0.1994 | 1,202.4718 | 0.169187 | -403.070887 | -403.062078 | -403.061134 | -403.104938 | 32.88 | CCN1C2CC1C2C=O | CCN1C2CC1C2C=O | true | CCC1C2CC1C2CC | C1C2CC1N2 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
72,331 | 2.64456 | 1.97091 | 1.60977 | 1.1798 | 80.19 | -0.2311 | 0.0152 | 0.2463 | 919.0761 | 0.160904 | -385.817485 | -385.810499 | -385.809555 | -385.848159 | 30.11 | OC12CC=CC11CC2C1 | OC12CC=CC13CC2C3 | false | CC12CCCC13CC2C3 | C1=CC23CC(C2)C3C1 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
125,386 | 3.19894 | 1.16681 | 0.87092 | 5.5532 | 69.6 | -0.245 | -0.0036 | 0.2414 | 1,256.5821 | 0.112693 | -453.989718 | -453.981196 | -453.980252 | -454.024 | 29.576 | CC1=CNN=C1OC=O | Cc1c[nH]nc1OC=O | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.115 | 30.0167 | 0.25332 | 3 | 1 |
92,188 | 2.66874 | 1.95428 | 1.75404 | 3.0499 | 68.97 | -0.2304 | 0.0587 | 0.2891 | 867.3366 | 0.151523 | -439.037597 | -439.031288 | -439.030344 | -439.067889 | 27.261 | OC1CC2NC3C2OC13 | OC1CC2NC3C1OC23 | false | CC1CC2CC3C1CC23 | C1CC2OC3C1NC23 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
64,921 | 2.34493 | 1.46757 | 1.08541 | 3.41 | 65.44 | -0.271 | -0.0572 | 0.2138 | 1,085.6214 | 0.097344 | -473.813305 | -473.804365 | -473.80342 | -473.846824 | 32.365 | OC1(CC1(O)C#N)C=O | N#CC1(O)CC1(O)C=O | false | CCC1(C)CC1(C)CC | C1CC1 | 127.099 | 26.1936 | -1.42522 | 4 | 2 |
44,559 | 3.68716 | 1.59088 | 1.51653 | 6.6196 | 60.18 | -0.2602 | 0.0506 | 0.3108 | 876.6205 | 0.103183 | -473.816998 | -473.810877 | -473.809933 | -473.847665 | 24.248 | O=C1OC2C3NC3C2O1 | O=C1OC2C3NC3C2O1 | true | CC1CC2C(C1)C1CC21 | O=C1OC2C3NC3C2O1 | 127.099 | 25.8537 | -0.7556 | 4 | 1 |
53,486 | 3.82252 | 0.75343 | 0.73553 | 4.4938 | 88.45 | -0.2594 | 0.0278 | 0.2872 | 1,637.15 | 0.167654 | -366.018219 | -366.007098 | -366.006154 | -366.056879 | 38.645 | CC#CCC(C)(C)C#N | CC#CCC(C)(C)C#N | true | CCCCC(C)(C)CC | 121.183 | 37.461 | 1.94958 | 1 | 0 | |
57,494 | 3.55633 | 0.73133 | 0.70004 | 1.9952 | 87.45 | -0.2499 | -0.0174 | 0.2325 | 1,710.6428 | 0.180103 | -420.449859 | -420.439385 | -420.438441 | -420.485536 | 38.301 | CC(C)(C)N=CNC=O | CC(C)(C)N=CNC=O | true | CCCCCC(C)(C)C | 128.175 | 37.4447 | 0.5592 | 2 | 1 | |
125,668 | 2.95245 | 1.26379 | 0.9574 | 1.9017 | 82.49 | -0.2152 | 0.028 | 0.2432 | 1,256.2817 | 0.160806 | -382.087056 | -382.078424 | -382.07748 | -382.122001 | 32.059 | CC1=NNC=C1C1CC1 | Cc1n[nH]cc1C1CC1 | false | CC1CCCC1C1CC1 | c1n[nH]cc1C1CC1 | 122.171 | 35.2997 | 1.59552 | 1 | 1 |
45,853 | 2.50597 | 1.73075 | 1.15638 | 2.6138 | 80.72 | -0.2359 | -0.012 | 0.2239 | 1,084.3728 | 0.160094 | -385.915921 | -385.907884 | -385.906939 | -385.949207 | 31.179 | O=C1CC=CCC11CC1 | O=C1CC=CCC12CC2 | false | CC1CCCCC12CC2 | O=C1CC=CCC12CC2 | 122.167 | 35.048 | 1.6857 | 1 | 0 |
105,203 | 2.02844 | 1.60818 | 1.09281 | 6.9581 | 72.49 | -0.2347 | 0.0222 | 0.2569 | 1,163.3088 | 0.159146 | -456.340962 | -456.331738 | -456.330794 | -456.374887 | 34.374 | CN1CC1(C[NH3+])C([O-])=O | CN1CC1(C[NH3+])C(=O)[O-] | false | CCC1(C(C)C)CC1C | C1CN1 | 130.147 | 28.1231 | -3.3376 | 3 | 1 |
44,272 | 3.46193 | 1.88169 | 1.47875 | 3.5968 | 72.69 | -0.234 | 0.031 | 0.265 | 879.8142 | 0.127245 | -400.701129 | -400.695099 | -400.694155 | -400.731343 | 25.625 | N=C1OC2C3C2C2C3C12 | N=C1OC2C3C2C2C1C32 | false | CC1CC2C3C2C2C1C32 | N=C1OC2C3C2C2C1C32 | 121.139 | 30.0497 | 0.48427 | 2 | 1 |
51,697 | 3.58363 | 1.04688 | 0.89954 | 4.4117 | 64.27 | -0.2732 | 0.0075 | 0.2806 | 1,259.9645 | 0.113412 | -491.129829 | -491.121595 | -491.12065 | -491.163971 | 28.735 | N=COC1CNC(=O)O1 | N=COC1CNC(=O)O1 | true | CCCC1CCC(C)C1 | O=C1NCCO1 | 130.103 | 28.1404 | -0.32403 | 4 | 2 |
24,334 | 3.79671 | 1.61475 | 1.14079 | 3.5302 | 72.21 | -0.2048 | 0.0223 | 0.2271 | 992.6767 | 0.116592 | -416.847956 | -416.841279 | -416.840335 | -416.879091 | 26.304 | C1N=COC2=CNC=C12 | C1=NCc2c[nH]cc2O1 | false | C1CCC2CCCC2C1 | C1=NCc2c[nH]cc2O1 | 122.127 | 33.6167 | 0.9354 | 2 | 1 |
17,641 | 3.25939 | 1.41441 | 1.23373 | 3.6389 | 64.56 | -0.2469 | 0.0258 | 0.2726 | 1,034.4428 | 0.140663 | -401.012724 | -401.003679 | -401.002734 | -401.047357 | 31.587 | CC(C1CO1)C(N)=O | CC(C(N)=O)C1CO1 | false | CC(C)C(C)C1CC1 | C1CO1 | 115.132 | 28.0984 | -0.4934 | 2 | 1 |
72,492 | 2.53628 | 1.79855 | 1.48167 | 0.8362 | 76.98 | -0.2395 | 0.0817 | 0.3212 | 1,000.4582 | 0.184936 | -424.245518 | -424.237867 | -424.236923 | -424.276979 | 31.609 | CC12COC(C1)CCO2 | CC12COC(CCO1)C2 | false | CC12CCCC(CC1)C2 | C1CC2CC(CO2)O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
129,746 | 3.44706 | 1.14835 | 0.88841 | 4.3202 | 60.42 | -0.2413 | -0.0396 | 0.2017 | 1,186.1824 | 0.075743 | -505.92964 | -505.921579 | -505.920635 | -505.963128 | 28.236 | NC1=C(OC=O)N=NO1 | Nc1onnc1OC=O | false | CCCC1CCCC1C | c1conn1 | 129.075 | 25.4024 | -0.813 | 6 | 1 |
109,490 | 2.1821 | 1.67692 | 0.98503 | 2.7054 | 70.03 | -0.2262 | -0.0412 | 0.185 | 1,165.5437 | 0.136153 | -455.187897 | -455.179161 | -455.178217 | -455.221771 | 31.631 | CNC1C(=O)CNC1=O | CNC1C(=O)CNC1=O | true | CCC1C(C)CCC1C | O=C1CNC(=O)C1 | 128.131 | 30.8644 | -1.7267 | 3 | 2 |
58,534 | 2.23749 | 1.40492 | 1.15113 | 2.3352 | 82.34 | -0.2379 | -0.022 | 0.2158 | 1,212.3944 | 0.192068 | -404.354413 | -404.344262 | -404.343318 | -404.389068 | 38.01 | CC(C)C1(C)NCC1=O | CC(C)C1(C)NCC1=O | true | CC(C)C1(C)CCC1C | O=C1CNC1 | 127.187 | 36.2527 | 0.5734 | 2 | 1 |
106,777 | 2.3855 | 1.53358 | 1.14004 | 2.6514 | 75.64 | -0.2075 | 0.0499 | 0.2574 | 1,141.9894 | 0.169148 | -440.222822 | -440.213358 | -440.212414 | -440.256506 | 35.877 | CN1CC2(O)CC12CO | CN1CC2(O)CC12CO | true | CCC12CC1(C)CC2C | C1NC2CC12 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
107,872 | 2.50064 | 1.61603 | 1.13914 | 2.6671 | 79.52 | -0.2261 | 0.0654 | 0.2915 | 1,128.2213 | 0.170585 | -403.047035 | -403.038607 | -403.037663 | -403.07983 | 32.808 | CC1C2C3CC2(CO)N13 | CC1C2C3CC2(CO)N13 | true | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
43,800 | 2.53321 | 1.64244 | 1.1697 | 0.7695 | 70.95 | -0.2469 | -0.041 | 0.2059 | 1,043.443 | 0.123111 | -437.836574 | -437.828668 | -437.827723 | -437.86921 | 29.678 | O=C1CC2(CO2)C11CN1 | O=C1CC2(CO2)C12CN2 | false | CC1CC2(CC2)C12CC2 | O=C1CC2(CO2)C12CN2 | 125.127 | 29.0407 | -0.9298 | 3 | 1 |
71,086 | 3.22793 | 1.54712 | 1.42597 | 1.8965 | 71.38 | -0.2347 | -0.0163 | 0.2184 | 963.5815 | 0.136358 | -421.805196 | -421.79814 | -421.797196 | -421.836405 | 28.553 | CC12CC3C(O1)C2C3=O | CC12CC3C(=O)C1C3O2 | false | CC1C2CC3(C)CC2C13 | O=C1C2CC3OC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
116,213 | 2.15089 | 1.53306 | 1.02349 | 1.0842 | 86.05 | -0.2429 | 0.0799 | 0.3228 | 1,266.9207 | 0.206371 | -388.283807 | -388.27462 | -388.273676 | -388.319206 | 35.102 | COC1CCCC11CC1 | COC1CCCC12CC2 | false | CCC1CCCC12CC2 | C1CCC2(C1)CC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
42,401 | 3.43842 | 0.93033 | 0.84446 | 2.2709 | 81.35 | -0.2384 | -0.0129 | 0.2255 | 1,447.8416 | 0.170179 | -403.119257 | -403.110117 | -403.109173 | -403.154699 | 33.25 | O=C(CN1CC1)C1CC1 | O=C(CN1CC1)C1CC1 | true | CC(CC1CC1)C1CC1 | O=C(CN1CC1)C1CC1 | 125.171 | 34.171 | 0.2811 | 2 | 0 |
57,941 | 3.3353 | 0.91471 | 0.76504 | 5.4017 | 71.11 | -0.2575 | -0.0329 | 0.2245 | 1,490.5112 | 0.144448 | -476.284877 | -476.274526 | -476.273581 | -476.321508 | 35.9 | CC(O)C(=O)NC(C)=O | CC(=O)NC(=O)C(C)O | false | CC(C)CC(C)C(C)C | 131.131 | 30.5045 | -0.9701 | 3 | 2 | |
81,722 | 3.16136 | 1.34091 | 1.05298 | 5.1323 | 72.67 | -0.2685 | -0.0498 | 0.2187 | 1,115.0385 | 0.111737 | -416.789946 | -416.781774 | -416.780829 | -416.822794 | 29.837 | CC1N2CC2(C#N)C1=O | CC1C(=O)C2(C#N)CN12 | false | CCC12CC1C(C)C2C | O=C1CN2CC12 | 122.127 | 29.519 | -0.46442 | 3 | 0 |
25,153 | 3.87318 | 1.2973 | 0.9718 | 3.7798 | 69.35 | -0.2922 | -0.1073 | 0.1849 | 1,084.7851 | 0.06534 | -451.558914 | -451.551735 | -451.550791 | -451.591096 | 25.791 | O=C1OC=NC(=N1)C#C | C#Cc1ncoc(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnco1 | 122.083 | 28.503 | -0.5889 | 4 | 0 |
99,497 | 2.64739 | 1.06971 | 0.86944 | 3.8807 | 74.46 | -0.2403 | -0.0024 | 0.2379 | 1,390.4252 | 0.146491 | -435.263623 | -435.253472 | -435.252528 | -435.299452 | 35.092 | CNC(C#N)C(=N)OC | CNC(C#N)C(=N)OC | true | CCC(C)C(CC)CC | 127.147 | 33.1964 | -0.27835 | 4 | 2 | |
3,481 | 5.85265 | 2.84706 | 2.68836 | 0.2077 | 63.53 | -0.2171 | 0.0878 | 0.3049 | 587.1699 | 0.125013 | -271.272557 | -271.266916 | -271.265972 | -271.301452 | 22.831 | CC12C3C4C3C1C24 | CC12C3C4C3C1C42 | false | CC12C3C4C3C1C42 | C12C3C1C1C2C31 | 92.141 | 25.557 | 1.1281 | 0 | 0 |
51,836 | 3.52702 | 1.10411 | 0.87934 | 2.8093 | 67.91 | -0.248 | -0.0488 | 0.1993 | 1,265.3593 | 0.123451 | -475.024516 | -475.016081 | -475.015137 | -475.058582 | 29.804 | N=COC1COCC1=O | N=COC1COCC1=O | true | CCCC1CCCC1C | O=C1CCOC1 | 129.115 | 29.4827 | -0.42203 | 4 | 1 |
61,317 | 6.31341 | 0.58731 | 0.55204 | 3.3031 | 92.12 | -0.2571 | -0.0293 | 0.2278 | 1,890.0437 | 0.121811 | -363.580054 | -363.570265 | -363.56932 | -363.615388 | 34.626 | CC(CC#CC#C)C#N | C#CC#CCC(C)C#N | false | CCCCCC(C)CC | 117.151 | 36.003 | 1.17278 | 1 | 0 | |
133,504 | 4.09552 | 0.66966 | 0.66523 | 3.6186 | 64.89 | -0.2682 | 0.0094 | 0.2776 | 1,656.7322 | 0.096521 | -531.009824 | -531.00121 | -531.000266 | -531.046691 | 30.032 | FC(F)(F)C#CC1CC1 | FC(F)(F)C#CC1CC1 | true | CC(C)(C)CCC1CC1 | C1CC1 | 134.1 | 26.555 | 1.9621 | 0 | 0 |
129,386 | 4.07666 | 1.34079 | 1.01021 | 2.3779 | 68.71 | -0.2558 | -0.1011 | 0.1547 | 1,075.1712 | 0.090326 | -445.082853 | -445.075372 | -445.074428 | -445.115275 | 27.259 | NC(=N)C1=NC=NN=N1 | N=C(N)c1ncnnn1 | false | CC(C)C1CCCCC1 | c1ncnnn1 | 124.107 | 28.6381 | -1.44933 | 5 | 2 |
101,216 | 4.12292 | 0.87516 | 0.8657 | 3.5246 | 72.04 | -0.2777 | 0.0079 | 0.2856 | 1,419.1923 | 0.157925 | -460.197166 | -460.187859 | -460.186915 | -460.231802 | 33.952 | CCC(O)C1CC(=O)O1 | CCC(O)C1CC(=O)O1 | true | CCC(C)C1CC(C)C1 | O=C1CCO1 | 130.143 | 30.7948 | 0.0728 | 3 | 1 |
120,892 | 5.57966 | 0.70756 | 0.68932 | 0.9355 | 88.27 | -0.2415 | 0.0845 | 0.3261 | 1,756.6879 | 0.204531 | -388.262999 | -388.253296 | -388.252352 | -388.298283 | 36.317 | CCOC1CC2(CC2)C1 | CCOC1CC2(CC2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
68,296 | 2.80575 | 1.46171 | 1.35866 | 3.1678 | 75.08 | -0.24 | 0.0717 | 0.3116 | 1,038.4069 | 0.159378 | -422.949722 | -422.941842 | -422.940898 | -422.982003 | 30.984 | OC12CC(C1)C21COC1 | OC12CC(C1)C21COC1 | true | CC12CC(C1)C21CCC1 | C1C2CC1C21COC1 | 126.155 | 30.9258 | 0.1577 | 2 | 1 |
19,712 | 3.59655 | 2.57318 | 2.49006 | 1.5607 | 65.97 | -0.234 | 0.0085 | 0.2424 | 670.5386 | 0.133619 | -346.567746 | -346.562385 | -346.561441 | -346.596739 | 23.407 | C1C2C1C1OC2C=C1 | C1=CC2OC1C1CC21 | false | C1CC2CC1C1CC21 | C1=CC2OC1C1CC21 | 108.14 | 29.398 | 0.9597 | 1 | 0 |
6,235 | 2.42827 | 1.86246 | 1.84541 | 1.2984 | 77.53 | -0.2499 | 0.0714 | 0.3213 | 947.6459 | 0.197911 | -350.207968 | -350.198614 | -350.19767 | -350.240621 | 36.695 | CC1(C)CCC1(C)O | CC1(C)CCC1(C)O | true | CC1(C)CCC1(C)C | C1CCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
14,759 | 3.54131 | 1.04857 | 0.96456 | 1.3764 | 70.39 | -0.2452 | 0.0295 | 0.2747 | 1,270.6026 | 0.15062 | -384.874689 | -384.86508 | -384.864136 | -384.910346 | 32.93 | COCCOCC#C | C#CCOCCOC | false | CCCCCCCC | 114.144 | 31.528 | 0.2826 | 2 | 0 | |
96,304 | 2.09076 | 1.53332 | 0.95988 | 2.815 | 75.46 | -0.2383 | 0.0304 | 0.2687 | 1,230.0575 | 0.173131 | -440.331426 | -440.322774 | -440.32183 | -440.364714 | 33.442 | OC1CCCNC(=O)C1 | O=C1CC(O)CCCN1 | false | CC1CCCCC(C)C1 | O=C1CCCCCN1 | 129.159 | 32.8675 | -0.3526 | 2 | 2 |
82,770 | 2.80402 | 1.87562 | 1.50704 | 0.4519 | 73.28 | -0.231 | 0.0761 | 0.3071 | 929.6715 | 0.162838 | -423.010555 | -423.003863 | -423.002919 | -423.041209 | 28.319 | OC1C2CC3C2COC13 | OC1C2CC3C2COC13 | true | CC1C2CC3C1CCC23 | C1C2CC3C1OCC23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
19,784 | 3.42359 | 2.62755 | 1.78746 | 3.5541 | 53.11 | -0.2504 | -0.0595 | 0.1909 | 697.8175 | 0.083809 | -418.433717 | -418.427942 | -418.426997 | -418.463625 | 22.071 | O=C1C2OC2C2OC12 | O=C1C2OC2C2OC12 | true | CC1C2CC2C2CC12 | O=C1C2OC2C2OC12 | 112.084 | 22.329 | -0.8961 | 3 | 0 |
7,233 | 4.70725 | 1.32956 | 1.08803 | 1.3441 | 57.29 | -0.257 | -0.0817 | 0.1753 | 1,040.9589 | 0.091968 | -435.76955 | -435.760889 | -435.759944 | -435.804248 | 28.259 | CC(=O)C(=O)OC=N | CC(=O)C(=O)OC=N | true | CCCC(C)C(C)C | 115.088 | 25.5567 | -0.27433 | 4 | 1 | |
11,686 | 5.51033 | 1.48606 | 1.35123 | 3.3901 | 60.55 | -0.2782 | -0.0452 | 0.2329 | 864.0529 | 0.083823 | -377.508584 | -377.502019 | -377.501075 | -377.539439 | 24.174 | O=C1CC2(CN12)C#N | N#CC12CC(=O)N1C2 | false | CCC12CC(C)C1C2 | O=C1CC2CN12 | 108.1 | 24.674 | -0.50532 | 2 | 0 |
121,986 | 5.68401 | 0.54106 | 0.51655 | 3.1292 | 84.92 | -0.2499 | -0.0205 | 0.2294 | 2,159.7385 | 0.201721 | -425.437129 | -425.425639 | -425.424695 | -425.475465 | 39.278 | CCOCC(C)CC=O | CCOCC(C)CC=O | true | CCCCC(C)CCC | 130.187 | 36.338 | 1.248 | 2 | 0 | |
17,614 | 4.13384 | 1.31083 | 1.14489 | 1.7852 | 66.29 | -0.2649 | -0.0391 | 0.2258 | 1,070.9472 | 0.141268 | -400.991236 | -400.982752 | -400.981807 | -401.024632 | 30.519 | CC(O)C(=O)C1CN1 | CC(O)C(=O)C1CN1 | true | CC(C)C(C)C1CC1 | C1CN1 | 115.132 | 28.4785 | -1.0919 | 3 | 2 |
25,563 | 6.092 | 0.70263 | 0.66432 | 2.6397 | 76.91 | -0.222 | -0.0246 | 0.1974 | 1,630.4597 | 0.135382 | -421.866251 | -421.857708 | -421.856764 | -421.901259 | 30.133 | O=CCCC1=CC=CO1 | O=CCCc1ccco1 | false | CCCCC1CCCC1 | c1ccoc1 | 124.139 | 33.093 | 1.4111 | 2 | 0 |
63,526 | 3.34024 | 1.06772 | 0.98718 | 4.0063 | 76.9 | -0.2391 | -0.0179 | 0.2212 | 1,261.4873 | 0.155935 | -423.020118 | -423.01092 | -423.009976 | -423.054144 | 35.099 | CC1(O)CC11CC(=O)C1 | CC1(O)CC12CC(=O)C2 | false | CC1CC2(C1)CC2(C)C | O=C1CC2(CC2)C1 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
4,521 | 3.70852 | 1.77411 | 1.2085 | 1.2881 | 61.68 | -0.1635 | 0.0506 | 0.2141 | 935.7493 | 0.107649 | -415.870361 | -415.862434 | -415.86149 | -415.902095 | 29.6 | NC1=CC(N)=C(O)O1 | Nc1cc(N)c(O)o1 | false | CC1CC(C)C(C)C1 | c1ccoc1 | 114.104 | 29.1976 | 0.1496 | 4 | 3 |
77,621 | 2.07126 | 1.4242 | 1.29126 | 4.5276 | 85.43 | -0.2573 | 0.0206 | 0.2779 | 1,155.626 | 0.170704 | -366.017299 | -366.00813 | -366.007186 | -366.050763 | 34.609 | CC1C2(C)CCC12C#N | CC1C2(C)CCC12C#N | true | CCC12CCC1(C)C2C | C1CC2CC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
12,295 | 3.19353 | 2.34795 | 1.36442 | 6.6651 | 62.97 | -0.2412 | -0.0765 | 0.1646 | 831.5248 | 0.097095 | -398.652866 | -398.646175 | -398.645231 | -398.684094 | 24.505 | O=C1NCC=CC1=O | O=C1C=CCNC1=O | false | CC1CCCCC1C | O=C1C=CCNC1=O | 111.1 | 27.1567 | -0.7585 | 2 | 1 |
29,898 | 4.19316 | 1.04133 | 0.84007 | 4.1075 | 78.59 | -0.2152 | 0.006 | 0.2211 | 1,334.3007 | 0.137263 | -418.08206 | -418.073266 | -418.072322 | -418.116189 | 32.124 | CN1C=CC(=C1)C(N)=O | Cn1ccc(C(N)=O)c1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 124.143 | 33.9309 | 0.124 | 2 | 1 |
15,992 | 3.36377 | 1.65871 | 1.26083 | 2.1493 | 68.73 | -0.2536 | 0.067 | 0.3206 | 1,004.0934 | 0.152539 | -384.895259 | -384.887153 | -384.886209 | -384.928021 | 29.657 | COC1CCC11CO1 | COC1CCC12CO2 | false | CCC1CCC12CC2 | C1CC2(C1)CO2 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
75,812 | 2.95804 | 1.3287 | 1.12749 | 2.2319 | 75.87 | -0.2487 | -0.0269 | 0.2218 | 1,135.1596 | 0.158146 | -423.018131 | -423.009455 | -423.008511 | -423.051615 | 32.814 | OC1C(=O)CC11CCC1 | O=C1CC2(CCC2)C1O | false | CC1CC2(CCC2)C1C | O=C1CC2(CCC2)C1 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
16,866 | 4.35349 | 1.87335 | 1.42505 | 2.9421 | 56.54 | -0.2652 | 0.0066 | 0.2717 | 823.5368 | 0.108239 | -419.691096 | -419.684689 | -419.683745 | -419.72196 | 24.077 | O=C1CC2OC2CO1 | O=C1CC2OC2CO1 | true | CC1CCC2CC2C1 | O=C1CC2OC2CO1 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
839 | 7.07489 | 1.96699 | 1.55388 | 0.8606 | 59.72 | -0.1782 | 0.0676 | 0.2458 | 766.9122 | 0.113849 | -324.614194 | -324.607134 | -324.606189 | -324.644825 | 26.021 | CC1=CNC(O)=C1 | Cc1c[nH]c(O)c1 | false | CC1CCC(C)C1 | c1cc[nH]c1 | 97.117 | 27.1945 | 1.02872 | 1 | 2 |
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