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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
119,231 | 1.91694 | 1.2095 | 0.86414 | 2.4979 | 80.69 | -0.2526 | -0.0337 | 0.2189 | 1,446.07 | 0.178993 | -424.23062 | -424.220146 | -424.219202 | -424.266751 | 37.166 | CCCC1(OC1C)C=O | CCCC1(C=O)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
88,206 | 3.27382 | 1.19983 | 1.03577 | 2.0953 | 82.78 | -0.2224 | 0.0792 | 0.3016 | 1,249.7631 | 0.195641 | -404.326133 | -404.317567 | -404.316623 | -404.358971 | 33.692 | CN1CC11CCCOC1 | CN1CC12CCCOC2 | false | CC1CC12CCCCC2 | C1COCC2(C1)CN2 | 127.187 | 35.414 | 0.481 | 2 | 0 |
52,975 | 4.82765 | 0.90136 | 0.84272 | 3.0107 | 84.79 | -0.1974 | 0.03 | 0.2275 | 1,409.2986 | 0.134861 | -380.733447 | -380.724969 | -380.724025 | -380.768272 | 31.434 | CC#CC12NC1C1NC21 | CC#CC12NC1C1NC12 | false | CCCC12CC1C1CC12 | N1C2C1C1NC21 | 120.155 | 33.8164 | -0.9257 | 2 | 2 |
114,772 | 3.13519 | 1.3102 | 1.14726 | 2.1863 | 76.99 | -0.2383 | 0.0102 | 0.2485 | 1,132.3688 | 0.160218 | -423.006637 | -422.998596 | -422.997652 | -423.039354 | 31.435 | OCC1OC2CC2C=C1 | OCC1C=CC2CC2O1 | false | CCC1CCC2CC2C1 | C1=CC2CC2OC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
48,438 | 2.42589 | 1.36874 | 1.12425 | 2.523 | 82.64 | -0.2492 | -0.0241 | 0.2251 | 1,199.3121 | 0.181774 | -387.073661 | -387.064554 | -387.06361 | -387.108679 | 33.896 | O=CC1(CCC1)C1CC1 | O=CC1(C2CC2)CCC1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CC2)C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
43,876 | 4.84018 | 1.10992 | 1.0643 | 4.31 | 72.32 | -0.2676 | 0.0136 | 0.2811 | 1,145.2483 | 0.1363 | -421.826561 | -421.819278 | -421.818334 | -421.858465 | 28.68 | O=C1CC2(CC3CC23)O1 | O=C1CC2(CC3CC32)O1 | false | CC1CC2(C1)CC1CC12 | O=C1CC2(CC3CC32)O1 | 124.139 | 29.654 | 0.7119 | 2 | 0 |
12,329 | 2.96792 | 2.26055 | 1.37595 | 4.0563 | 66.81 | -0.2606 | 0.0033 | 0.2639 | 889.1337 | 0.13091 | -383.784211 | -383.776637 | -383.775693 | -383.817353 | 27.375 | CC1C=CCOC1=O | CC1C=CCOC1=O | true | CC1CCCCC1C | O=C1CC=CCO1 | 112.128 | 29.263 | 0.7355 | 2 | 0 |
108,152 | 3.24276 | 1.40404 | 1.2045 | 1.0476 | 88.84 | -0.2051 | -0.0277 | 0.1775 | 1,125.7408 | 0.18264 | -349.859159 | -349.851133 | -349.850188 | -349.891433 | 32.437 | CCC12CC=C3CC1C23 | CCC12CC=C3CC1C32 | false | CCC12CCC3CC1C32 | C1=C2CC3C(C1)C23 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
100,075 | 3.14256 | 0.97593 | 0.89904 | 3.0788 | 75.54 | -0.26 | 0.0192 | 0.2792 | 1,399.3736 | 0.177867 | -461.405887 | -461.394611 | -461.393667 | -461.442454 | 39.832 | CC(=O)OC(C)(C)CO | CC(=O)OC(C)(C)CO | true | CCC(C)(C)CC(C)C | 132.159 | 32.9308 | 0.3204 | 3 | 1 | |
45,542 | 4.23409 | 1.23285 | 1.00706 | 4.7072 | 79.02 | -0.239 | -0.0242 | 0.2148 | 1,162.6868 | 0.151105 | -402.012642 | -402.005367 | -402.004423 | -402.044411 | 28.857 | O=C1NC2CCCC2=C1 | O=C1C=C2CCCC2N1 | false | CC1CC2CCCC2C1 | O=C1C=C2CCCC2N1 | 123.155 | 33.8647 | 0.5951 | 1 | 1 |
9,868 | 4.9834 | 0.93821 | 0.84626 | 4.2167 | 79.75 | -0.2584 | -0.0541 | 0.2043 | 1,343.1877 | 0.128381 | -346.576169 | -346.567487 | -346.566543 | -346.610099 | 30.343 | CC1(CC1)C#CC=O | CC1(C#CC=O)CC1 | false | CCCCC1(C)CC1 | C1CC1 | 108.14 | 31.181 | 0.9888 | 1 | 0 |
82,728 | 2.85313 | 1.93578 | 1.43728 | 4.8173 | 71.45 | -0.237 | 0.0223 | 0.2593 | 926.1726 | 0.137914 | -417.998898 | -417.991742 | -417.990798 | -418.030421 | 27.858 | CN1C2CC3C2N3C1=O | CN1C(=O)N2C3CC1C32 | false | CC1C(C)C2C3CC1C32 | O=C1NC2CC3C2N13 | 124.143 | 30.979 | -0.1231 | 1 | 0 |
60,940 | 3.86804 | 1.00522 | 0.93048 | 2.2577 | 69.63 | -0.246 | -0.0446 | 0.2014 | 1,259.2564 | 0.134382 | -458.885779 | -458.877714 | -458.87677 | -458.919236 | 30.149 | OC(C=O)C1C2CC1O2 | O=CC(O)C1C2CC1O2 | false | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
60,140 | 3.41419 | 0.90812 | 0.82795 | 1.5192 | 85.74 | -0.2321 | 0.0756 | 0.3076 | 1,516.7753 | 0.204944 | -388.250291 | -388.240717 | -388.239772 | -388.28572 | 36.027 | CC(C)CC1C2COC12 | CC(C)CC1C2COC21 | false | CC(C)CC1C2CCC21 | C1OC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
75,289 | 2.7558 | 1.732 | 1.33781 | 1.6666 | 79.88 | -0.2271 | 0.0325 | 0.2596 | 1,016.9354 | 0.160149 | -385.865468 | -385.857963 | -385.857018 | -385.897241 | 29.903 | CC1=CCC2C3OC3C12 | CC1=CCC2C3OC3C12 | true | CC1CCC2C3CC3C12 | C1=CC2C(C1)C1OC21 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
124,776 | 2.51367 | 1.38684 | 0.95101 | 2.9159 | 73.37 | -0.2539 | -0.0042 | 0.2497 | 1,226.3635 | 0.146574 | -439.085994 | -439.076932 | -439.075988 | -439.120181 | 33.275 | CC(O)C1=CON=C1C | Cc1nocc1C(C)O | false | CC(C)C1CCCC1C | c1cnoc1 | 127.143 | 31.8738 | 1.03632 | 3 | 1 |
98,993 | 4.16628 | 0.81088 | 0.68659 | 3.3352 | 73.85 | -0.2445 | 0.0139 | 0.2584 | 1,603.7597 | 0.147058 | -472.444645 | -472.434152 | -472.433207 | -472.48177 | 35.915 | CNC(=O)NC(=N)CO | CNC(=O)NC(=N)CO | true | CCC(C)CC(C)CC | 131.135 | 32.4039 | -1.11503 | 3 | 4 | |
87,213 | 4.15902 | 0.84151 | 0.78042 | 1.6134 | 86.65 | -0.2517 | 0.0889 | 0.3406 | 1,578.1175 | 0.203527 | -388.270716 | -388.260481 | -388.259537 | -388.306273 | 37.926 | CC1OC1(C)CC1CC1 | CC1OC1(C)CC1CC1 | true | CC1CC1(C)CC1CC1 | C1CC1CC1CO1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
106,963 | 3.59283 | 1.04667 | 0.98539 | 1.6532 | 71.59 | -0.2588 | 0.0677 | 0.3265 | 1,270.1923 | 0.156451 | -460.120247 | -460.110885 | -460.109941 | -460.154199 | 35.416 | CC1(O)CC2(CO)OC12 | CC1(O)CC2(CO)OC12 | true | CCC12CC1C(C)(C)C2 | C1CC2OC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
120,312 | 2.8864 | 1.02991 | 0.9214 | 1.5116 | 80.16 | -0.2309 | 0.0825 | 0.3134 | 1,398.3722 | 0.180783 | -424.172878 | -424.163294 | -424.16235 | -424.207808 | 34.884 | COCC1C2COC12C | COCC1C2COC12C | true | CCCC1C2CCC12C | C1OC2CC12 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
3,987 | 4.0936 | 1.01953 | 0.96086 | 3.6963 | 62.29 | -0.2646 | -0.0126 | 0.252 | 1,209.8175 | 0.115763 | -436.915926 | -436.90686 | -436.905916 | -436.95116 | 30.325 | CC(COC=O)=NO | CC(COC=O)=NO | true | CCCCC(C)CC | 117.104 | 26.9115 | 0.0095 | 4 | 1 | |
56,130 | 5.09937 | 0.64503 | 0.58828 | 4.2065 | 67.23 | -0.25 | -0.0928 | 0.1572 | 1,768.231 | 0.120448 | -475.070937 | -475.060762 | -475.059817 | -475.108442 | 33.921 | NC(=O)CCC(=O)C=O | NC(=O)CCC(=O)C=O | true | CCC(C)CCC(C)C | 129.115 | 29.4994 | -0.9801 | 3 | 1 | |
77,582 | 2.92379 | 1.43043 | 1.22806 | 3.3135 | 68.64 | -0.2441 | 0.0642 | 0.3083 | 1,066.3291 | 0.133676 | -458.897076 | -458.888695 | -458.887751 | -458.929885 | 31.735 | CC12OC1C1(CO1)C2O | CC12OC1C1(CO1)C2O | true | CC1C2(C)CC2C12CC2 | C1OC12CC1OC12 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
129,669 | 2.99441 | 1.39295 | 1.00479 | 4.9484 | 72.38 | -0.2214 | -0.0135 | 0.2079 | 1,143.8721 | 0.124208 | -434.036136 | -434.027921 | -434.026977 | -434.06956 | 30.636 | NC1=C(N=NO1)C1CC1 | Nc1onnc1C1CC1 | false | CC1CCCC1C1CC1 | c1onnc1C1CC1 | 125.131 | 30.6854 | 0.5292 | 4 | 1 |
16,099 | 4.39985 | 1.72098 | 1.48564 | 4.5041 | 70.98 | -0.2518 | -0.0049 | 0.2469 | 857.5247 | 0.120772 | -325.542105 | -325.535581 | -325.534637 | -325.572614 | 25.5 | N#CC12CC1CC=C2 | N#CC12C=CCC1C2 | false | CCC12CCCC1C2 | C1=CC2CC2C1 | 105.14 | 29.91 | 1.47618 | 1 | 0 |
44,556 | 3.51543 | 1.56154 | 1.4992 | 4.9947 | 63.69 | -0.2391 | 0.0593 | 0.2984 | 898.8622 | 0.115145 | -453.945126 | -453.938509 | -453.937565 | -453.976065 | 26.432 | O=C1NC2C3OC3C2N1 | O=C1NC2C(N1)C1OC21 | false | CC1CC2C(C1)C1CC21 | O=C1NC2C(N1)C1OC21 | 126.115 | 27.9044 | -1.1826 | 2 | 2 |
6,356 | 5.28675 | 1.1333 | 0.94428 | 4.3032 | 64.98 | -0.2481 | 0.0068 | 0.2549 | 1,214.5913 | 0.129205 | -417.104436 | -417.095192 | -417.094248 | -417.139459 | 30.992 | COC(=O)NC(C)=N | COC(=O)NC(C)=N | true | CCC(C)CC(C)C | 116.12 | 28.9414 | 0.33957 | 3 | 2 | |
94,478 | 3.44877 | 0.88439 | 0.78736 | 5.9076 | 76.3 | -0.2734 | 0.0034 | 0.2768 | 1,463.4373 | 0.135459 | -418.01563 | -418.006527 | -418.005583 | -418.051634 | 31.584 | CC1COC1=NCC#N | CC1COC1=NCC#N | true | CCCCC1CCC1C | N=C1CCO1 | 124.143 | 33.031 | 0.57478 | 3 | 0 |
55,748 | 4.0972 | 1.03237 | 0.94727 | 5.0541 | 75.97 | -0.2214 | 0.0264 | 0.2478 | 1,275.3577 | 0.15955 | -419.162742 | -419.153797 | -419.152852 | -419.199501 | 32.515 | NC(=O)CC12CN(C1)C2 | NC(=O)CC12CN(C1)C2 | true | CC(C)CC12CC(C1)C2 | C1C2CN1C2 | 126.159 | 32.6844 | -0.8226 | 2 | 1 |
63,219 | 2.22209 | 1.5711 | 1.17004 | 3.9855 | 83.96 | -0.2579 | 0.007 | 0.2649 | 1,136.013 | 0.170818 | -366.050993 | -366.041966 | -366.041022 | -366.084332 | 34.553 | CC1(C)C=CCC1C#N | CC1(C)C=CCC1C#N | true | CCC1CCCC1(C)C | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
42,363 | 4.90397 | 0.8174 | 0.76931 | 5.1975 | 69.83 | -0.2672 | -0.0469 | 0.2204 | 1,439.6456 | 0.122967 | -437.883659 | -437.87472 | -437.873775 | -437.919425 | 30.297 | O=C(CC#N)C1COC1 | N#CCC(=O)C1COC1 | false | CCCC(C)C1CCC1 | C1COC1 | 125.127 | 29.546 | 0.11558 | 3 | 0 |
52,927 | 5.84132 | 0.77247 | 0.77207 | 1.7222 | 88.49 | -0.229 | 0.0281 | 0.2571 | 1,582.7862 | 0.156592 | -385.81156 | -385.802116 | -385.801172 | -385.847332 | 34.481 | CC#CC12CC(C)(C1)O2 | CC#CC12CC(C)(C1)O2 | true | CCCC12CC(C)(C1)C2 | C1C2CC1O2 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
18,571 | 3.52211 | 2.04453 | 1.68903 | 1.3703 | 73.78 | -0.2255 | 0.0097 | 0.2352 | 843.9188 | 0.154693 | -347.777688 | -347.770537 | -347.769593 | -347.808814 | 27.74 | CC1CC2=CCOC12 | CC1CC2=CCOC21 | false | CC1CC2CCCC12 | C1=C2CCC2OC1 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
126,172 | 4.01201 | 0.96164 | 0.79989 | 1.4688 | 77.19 | -0.2372 | 0.0202 | 0.2575 | 1,423.2537 | 0.160505 | -419.228735 | -419.219717 | -419.218773 | -419.263278 | 33.184 | CCC(O)C1=CNN=C1 | CCC(O)c1cn[nH]c1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 126.159 | 33.8385 | 0.8531 | 2 | 2 |
28,276 | 5.31515 | 1.29934 | 1.05091 | 2.1523 | 75.43 | -0.1982 | 0.0054 | 0.2036 | 1,087.8934 | 0.115231 | -416.855137 | -416.84802 | -416.847076 | -416.88658 | 27.531 | CC1=NC2=CNC=C2O1 | Cc1nc2c[nH]cc2o1 | false | CC1CC2CCCC2C1 | c1nc2c[nH]cc2o1 | 122.127 | 33.0967 | 1.46432 | 2 | 1 |
87,426 | 3.38962 | 1.38114 | 1.31366 | 1.6415 | 78.79 | -0.2312 | 0.0794 | 0.3106 | 1,046.3411 | 0.159856 | -385.80961 | -385.802148 | -385.801204 | -385.841282 | 30.492 | OC1CC11C2C3CC1C23 | OC1CC12C1CC3C1C32 | false | CC1CC12C1CC3C1C32 | C1C2C3C1C1(CC1)C23 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
78,290 | 2.79576 | 1.2953 | 1.0837 | 1.0651 | 83.23 | -0.2021 | 0.0804 | 0.2824 | 1,228.5689 | 0.180498 | -387.022814 | -387.013627 | -387.012683 | -387.055847 | 36.178 | CC1C2C1C1(O)CC21C | CC1C2C1C1(O)CC21C | true | CC1C2C1C1(C)CC21C | C1C2C1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
100,723 | 2.01289 | 1.14754 | 1.07527 | 3.386 | 86.42 | -0.2309 | 0.037 | 0.2678 | 1,381.8698 | 0.214821 | -405.591052 | -405.57949 | -405.578546 | -405.628165 | 41.141 | CCC(C)N(C)C(C)=O | CCC(C)N(C)C(C)=O | true | CCC(C)C(C)C(C)C | 129.203 | 38.197 | 1.2632 | 1 | 0 | |
87,028 | 2.21009 | 1.5245 | 1.08442 | 5.6177 | 66.84 | -0.2711 | -0.0195 | 0.2516 | 1,122.7992 | 0.11069 | -453.970973 | -453.961853 | -453.960909 | -454.004944 | 32.701 | CC1OC1(C#N)C(N)=O | CC1OC1(C#N)C(N)=O | true | CCC1(C(C)C)CC1C | C1CO1 | 126.115 | 28.0854 | -0.84722 | 3 | 1 |
89,368 | 2.81213 | 1.50102 | 1.34487 | 0.1921 | 89.23 | -0.2315 | 0.0229 | 0.2544 | 1,109.12 | 0.207698 | -351.17827 | -351.170039 | -351.169095 | -351.210194 | 34.313 | CC1CC2(C)CC1C=C2 | CC1CC2(C)C=CC1C2 | false | CC1CC2(C)CCC1C2 | C1=CC2CCC1C2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
39,834 | 2.93891 | 1.76982 | 1.39889 | 3.2445 | 70.82 | -0.2537 | 0.0543 | 0.308 | 946.3304 | 0.136932 | -421.771 | -421.764228 | -421.763284 | -421.802011 | 27.71 | C1C2C3OC3C3(CO3)C12 | C1C2C3OC3C3(CO3)C12 | true | C1C2C3CC3C3(CC3)C12 | C1C2C3OC3C3(CO3)C12 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
6,680 | 5.79846 | 0.85401 | 0.79117 | 3.3685 | 58.95 | -0.2536 | -0.0429 | 0.2107 | 1,361.1669 | 0.115868 | -436.96045 | -436.951347 | -436.950403 | -436.996123 | 30.411 | NC(=O)COCC=O | NC(=O)COCC=O | true | CCCCCC(C)C | 117.104 | 26.0774 | -1.3128 | 3 | 1 | |
53,730 | 3.32643 | 0.71917 | 0.67842 | 5.3216 | 79.29 | -0.2593 | -0.0374 | 0.2219 | 1,707.6529 | 0.144985 | -439.085696 | -439.075239 | -439.074295 | -439.122444 | 37.193 | CC(C)([NH3+])C#CC([O-])=O | CC(C)([NH3+])C#CC(=O)[O-] | false | CC(C)CCC(C)(C)C | 127.143 | 29.7501 | -2.2398 | 2 | 1 | |
8,195 | 2.77512 | 2.30247 | 1.6499 | 2.0083 | 60.47 | -0.2196 | 0.0523 | 0.2719 | 823.2167 | 0.128249 | -420.818264 | -420.810382 | -420.809438 | -420.849703 | 30.347 | CC1(O)C2OCC12O | CC1(O)C2OCC21O | false | CC1(C)C2CCC21C | C1OC2CC12 | 116.116 | 25.3136 | -1.1191 | 3 | 2 |
19,427 | 3.90145 | 1.90003 | 1.60536 | 1.4827 | 74.6 | -0.2245 | 0.0894 | 0.3139 | 871.5542 | 0.167972 | -327.895642 | -327.888884 | -327.88794 | -327.926227 | 27.704 | C1C2N1CCC21CC1 | C1CC2(CC2)C2CN12 | false | C1CC2(CC2)C2CC12 | C1CC2(CC2)C2CN12 | 109.172 | 31.645 | 0.8545 | 1 | 0 |
16,881 | 4.2535 | 2.00361 | 1.50027 | 3.6648 | 57.56 | -0.2535 | 0.0024 | 0.256 | 802.6741 | 0.10796 | -419.68095 | -419.674602 | -419.673657 | -419.71155 | 24.21 | O=C1COC2CC2O1 | O=C1COC2CC2O1 | true | CC1CCC2CC2C1 | O=C1COC2CC2O1 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
15,576 | 2.39875 | 2.10559 | 1.45895 | 0.6564 | 79.37 | -0.2561 | 0.0501 | 0.3062 | 968.7242 | 0.177434 | -311.858601 | -311.850125 | -311.849181 | -311.891534 | 32.12 | CC1CCCC1C#C | C#CC1CCCC1C | false | CCC1CCCC1C | C1CCCC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
15,374 | 4.63995 | 1.0245 | 0.92361 | 1.9313 | 67.5 | -0.2569 | 0.0191 | 0.276 | 1,251.2243 | 0.140755 | -400.966494 | -400.957641 | -400.956697 | -401.001091 | 30.653 | OCC1CC1OC=N | N=COC1CC1CO | false | CCCC1CC1CC | C1CC1 | 115.132 | 28.8495 | -0.00913 | 3 | 2 |
79,226 | 2.67986 | 1.66852 | 1.33001 | 3.657 | 69.65 | -0.2742 | -0.0084 | 0.2658 | 962.6855 | 0.113676 | -416.756986 | -416.749739 | -416.748795 | -416.788583 | 27.992 | OC1C2C3CC1(C#N)N23 | N#CC12CC3C(C1O)N32 | false | CCC12CC3C(C1C)C32 | C1C2CC3C1N23 | 122.127 | 28.3828 | -0.92022 | 3 | 1 |
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 |
107,706 | 3.1157 | 1.35276 | 1.13666 | 1.4684 | 82.94 | -0.2235 | 0.0953 | 0.3188 | 1,184.18 | 0.180846 | -387.02 | -387.011183 | -387.010239 | -387.053229 | 34.202 | CCC12OC3(C)C1CC23 | CCC12OC3(C)C1CC32 | false | CCC12CC3(C)C1CC32 | C1C2C3OC2C13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
111,793 | 2.59893 | 1.44923 | 1.18664 | 1.6146 | 71.24 | -0.2233 | 0.063 | 0.2863 | 1,112.8018 | 0.159332 | -460.115593 | -460.107232 | -460.106288 | -460.148653 | 31.789 | COC1C2COC1C2O | COC1C2COC1C2O | true | CCC1C2CCC1C2C | C1OC2CC1C2 | 130.143 | 30.0338 | -0.6091 | 3 | 1 |
46,496 | 4.14485 | 1.22019 | 1.04936 | 4.8046 | 73.13 | -0.2654 | -0.0517 | 0.2137 | 1,117.9745 | 0.125855 | -437.896461 | -437.889089 | -437.888145 | -437.92849 | 28.335 | O=C1OCC2(CN2)C=C1 | O=C1C=CC2(CN2)CO1 | false | CC1CCC2(CC1)CC2 | O=C1C=CC2(CN2)CO1 | 125.127 | 30.8327 | -0.5586 | 3 | 1 |
88,486 | 2.23662 | 1.55678 | 1.16377 | 4.3786 | 80.17 | -0.2334 | 0.0296 | 0.263 | 1,132.6265 | 0.158264 | -382.035369 | -382.026354 | -382.02541 | -382.06926 | 33.874 | CC1CN1C1(CC1)C#N | CC1CN1C1(C#N)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1N1CC1 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
55,133 | 2.55771 | 1.5782 | 1.18533 | 6.5554 | 64.75 | -0.2382 | 0.0146 | 0.2527 | 1,039.1066 | 0.123775 | -474.995655 | -474.987497 | -474.986553 | -475.028637 | 30.804 | [NH3+]C12CC1OC2C([O-])=O | [NH3+]C12CC1OC2C(=O)[O-] | false | CC(C)C1CC2CC21C | C1OC2CC12 | 129.115 | 23.9041 | -3.1119 | 3 | 1 |
66,098 | 2.55299 | 1.49509 | 1.31892 | 3.4467 | 78.4 | -0.2545 | 0.0373 | 0.2919 | 1,061.9733 | 0.161164 | -382.081332 | -382.07315 | -382.072206 | -382.113755 | 31.938 | CC1(CCC2NC12)C#N | CC1(C#N)CCC2NC21 | false | CCC1(C)CCC2CC21 | C1CC2NC2C1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
110,430 | 2.67615 | 1.52096 | 1.17168 | 3.1132 | 74.91 | -0.2472 | -0.0149 | 0.2324 | 1,095.5546 | 0.147914 | -401.910303 | -401.902436 | -401.901491 | -401.94314 | 29.923 | CCC1C2C3N2C1C3=O | CCC1C2C(=O)C3C1N23 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C1N23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
32,736 | 3.05232 | 1.00603 | 0.79762 | 1.5409 | 79.61 | -0.1956 | 0.0245 | 0.22 | 1,463.0123 | 0.158461 | -423.058744 | -423.049293 | -423.048348 | -423.093934 | 34.055 | CCCC1=C(O)C=CO1 | CCCc1occc1O | false | CCCC1CCCC1C | c1ccoc1 | 126.155 | 34.3678 | 1.9377 | 2 | 1 |
44,914 | 2.97466 | 1.86065 | 1.63773 | 4.0415 | 60.29 | -0.2703 | -0.0176 | 0.2527 | 838.1414 | 0.104331 | -473.874618 | -473.86855 | -473.867606 | -473.90507 | 24.1 | O=C1OC2CC1N=CO2 | O=C1OC2CC1N=CO2 | true | CC1CC2CCCC1C2 | O=C1OC2CC1N=CO2 | 127.099 | 27.862 | -0.3135 | 4 | 0 |
36,591 | 2.96878 | 0.92478 | 0.76848 | 4.0953 | 74.07 | -0.2905 | 0.0042 | 0.2947 | 1,428.4595 | 0.124361 | -396.927985 | -396.919088 | -396.918144 | -396.962501 | 31.474 | N#CCCC1(CN1)C#N | N#CCCC1(C#N)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 121.143 | 31.1937 | 0.15576 | 3 | 1 |
128,920 | 7.05532 | 0.76244 | 0.71756 | 1.542 | 71.39 | -0.2796 | -0.0115 | 0.268 | 1,476.2749 | 0.115278 | -413.025673 | -413.017805 | -413.016861 | -413.059523 | 27.317 | N#CCCN1C=NC=N1 | N#CCCn1cncn1 | false | CCCCC1CCCC1 | c1nc[nH]n1 | 122.131 | 30.252 | 0.19178 | 4 | 0 |
10,462 | 3.03189 | 1.58065 | 1.17199 | 4.5511 | 59.13 | -0.27 | -0.0477 | 0.2223 | 978.9494 | 0.092859 | -398.58729 | -398.579341 | -398.578397 | -398.620763 | 26.99 | O=CCC1(CO1)C#N | N#CC1(CC=O)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 111.1 | 24.977 | -0.13202 | 3 | 0 |
103,295 | 2.42338 | 1.30111 | 1.27227 | 1.502 | 85.76 | -0.256 | 0.0705 | 0.3265 | 1,189.0483 | 0.205068 | -388.237306 | -388.227706 | -388.226762 | -388.27122 | 37.329 | CC12CC(C1)C2(C)CO | CC12CC(C1)C2(C)CO | true | CCC1(C)C2CC1(C)C2 | C1C2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
116,917 | 4.78511 | 0.54124 | 0.50928 | 0.0718 | 98.38 | -0.2236 | 0.0551 | 0.2787 | 2,280.8137 | 0.204178 | -351.13136 | -351.120504 | -351.11956 | -351.169157 | 38.797 | CCCC#CC1CC1C | CCCC#CC1CC1C | true | CCCCCC1CC1C | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
120,040 | 2.38347 | 1.11067 | 0.86003 | 1.8972 | 82.67 | -0.2389 | 0.0782 | 0.3171 | 1,453.3016 | 0.203597 | -425.405657 | -425.395118 | -425.394174 | -425.441833 | 37.801 | COCC1C(C)OC1C | COCC1C(C)OC1C | true | CCCC1C(C)CC1C | C1COC1 | 130.187 | 35.375 | 1.0562 | 2 | 0 |
118,943 | 2.78033 | 1.12684 | 1.01267 | 4.7217 | 65.27 | -0.2555 | 0.0051 | 0.2607 | 1,244.6819 | 0.133921 | -496.102488 | -496.093243 | -496.092299 | -496.137128 | 32.519 | COCC1(O)COC1=O | COCC1(O)COC1=O | true | CCCC1(C)CCC1C | O=C1CCO1 | 132.115 | 27.7848 | -1.0793 | 4 | 1 |
109,570 | 1.96175 | 1.61729 | 1.18963 | 2.1738 | 68.84 | -0.2329 | -0.0439 | 0.189 | 1,115.7353 | 0.147111 | -476.198191 | -476.18917 | -476.188226 | -476.231881 | 33.474 | CNC1C(O)C(O)C1=O | CNC1C(=O)C(O)C1O | false | CCC1C(C)C(C)C1C | O=C1CCC1 | 131.131 | 29.8683 | -2.1211 | 4 | 3 |
27,916 | 1.83118 | 1.831 | 0.91554 | 0.0006 | 72.2 | -0.2134 | 0.0233 | 0.2368 | 1,179.7949 | 0.113197 | -457.834875 | -457.827097 | -457.826152 | -457.866682 | 31.08 | OC1=CC(O)=CC(O)=C1 | Oc1cc(O)cc(O)c1 | false | CC1CC(C)CC(C)C1 | c1ccccc1 | 126.111 | 31.4364 | 0.8034 | 3 | 3 |
102,781 | 1.7098 | 1.3398 | 0.84141 | 1.3611 | 78.27 | -0.2456 | -0.0249 | 0.2207 | 1,422.4983 | 0.167146 | -440.307223 | -440.296376 | -440.295432 | -440.344952 | 37.125 | CCC(OC=N)C(C)=O | CCC(OC=N)C(C)=O | true | CCCC(CC)C(C)C | 129.159 | 34.6287 | 0.97767 | 3 | 1 | |
39,567 | 3.34403 | 1.54895 | 1.1155 | 0.9797 | 81.7 | -0.2335 | 0.0137 | 0.2472 | 1,083.8565 | 0.161939 | -385.893695 | -385.886651 | -385.885707 | -385.9249 | 28.988 | C1C=CC2C=CCOC12 | C1=CC2C=CCC2OC1 | false | C1CCC2CCCC2C1 | C1=CC2C=CCC2OC1 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
119,560 | 3.15137 | 1.06113 | 0.87341 | 1.4675 | 69.27 | -0.2442 | -0.0281 | 0.2162 | 1,314.7611 | 0.133627 | -458.931975 | -458.923022 | -458.922078 | -458.966552 | 32.047 | OCCC12OC1CC2=O | O=C1CC2OC12CCO | false | CCCC12CC1CC2C | O=C1CC2OC12 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
113,527 | 3.69201 | 0.98413 | 0.87145 | 2.9334 | 70.55 | -0.256 | 0.0152 | 0.2712 | 1,317.4541 | 0.136298 | -455.12823 | -455.11941 | -455.118466 | -455.162417 | 31.74 | OCC1NC11CNC1=O | O=C1NCC12NC2CO | false | CCC1CC12CCC2C | O=C1NCC12CN2 | 128.131 | 29.7502 | -2.1809 | 3 | 3 |
21,333 | 5.93381 | 1.25748 | 1.12928 | 3.8542 | 59.34 | -0.2806 | -0.0302 | 0.2504 | 980.9715 | 0.084983 | -377.524405 | -377.517745 | -377.5168 | -377.556575 | 23.225 | N#CCC1=CON=C1 | N#CCc1cnoc1 | false | CCCC1CCCC1 | c1cnoc1 | 108.1 | 25.82 | 0.74068 | 3 | 0 |
60,057 | 2.80871 | 0.98699 | 0.93716 | 1.6086 | 88.92 | -0.2397 | 0.0753 | 0.3149 | 1,465.62 | 0.22698 | -389.490364 | -389.479651 | -389.478707 | -389.526465 | 39.846 | CC(C)CC1(C)CCO1 | CC(C)CC1(C)CCO1 | true | CC(C)CC1(C)CCC1 | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
72,343 | 2.32439 | 2.10939 | 1.57369 | 1.8566 | 71.53 | -0.2403 | 0.0236 | 0.2639 | 903.6174 | 0.136136 | -421.786398 | -421.779283 | -421.778339 | -421.817503 | 29.075 | OC12CC=CC1C1OC21 | OC12CC=CC1C1OC12 | false | CC12CCCC1C1CC12 | C1=CC2C(C1)C1OC21 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
128,057 | 4.50332 | 1.09061 | 0.88302 | 1.4242 | 70.5 | -0.2393 | -0.0612 | 0.1781 | 1,253.4769 | 0.113639 | -450.13022 | -450.121738 | -450.120794 | -450.164298 | 29.237 | CNC(=N)C1=NC=NO1 | CNC(=N)c1ncno1 | false | CCC(C)C1CCCC1 | c1ncon1 | 126.119 | 30.1864 | -0.38563 | 4 | 2 |
52,309 | 5.34894 | 0.79234 | 0.71652 | 3.1281 | 71.07 | -0.2505 | 0.0065 | 0.257 | 1,500.7645 | 0.137802 | -455.182633 | -455.174196 | -455.173252 | -455.217442 | 29.493 | O=CNCC1COC=N1 | O=CNCC1COC=N1 | true | CCCCC1CCCC1 | C1=NCCO1 | 128.131 | 32.2987 | -0.8405 | 3 | 1 |
50,609 | 2.427 | 1.68795 | 1.00804 | 2.925 | 77.7 | -0.2425 | -0.0454 | 0.1971 | 1,112.9946 | 0.112342 | -416.805117 | -416.796673 | -416.795729 | -416.839238 | 29.66 | O=CN1CCN=C1C#C | C#CC1=NCCN1C=O | false | CCC1CCCC1CC | C1=NCCN1 | 122.127 | 33.905 | -0.5099 | 2 | 0 |
93,356 | 3.1636 | 1.35176 | 1.05911 | 3.3549 | 75.47 | -0.2441 | -0.0308 | 0.2133 | 1,155.9192 | 0.15969 | -423.046156 | -423.037952 | -423.037008 | -423.079112 | 31.482 | CC1CCC(=O)C2OC12 | CC1CCC(=O)C2OC12 | true | CC1CCC(C)C2CC12 | O=C1CCCC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
69,051 | 3.45315 | 0.97475 | 0.89143 | 2.3889 | 77.2 | -0.2322 | -0.0263 | 0.2059 | 1,349.8869 | 0.156571 | -422.997522 | -422.988344 | -422.9874 | -423.032306 | 33.403 | CC12CC1(CC=O)CO2 | CC12CC1(CC=O)CO2 | true | CCCC12CCC1(C)C2 | C1OC2CC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
20,730 | 3.32912 | 1.99062 | 1.26677 | 2.108 | 67.82 | -0.1955 | 0.0459 | 0.2413 | 936.3563 | 0.132374 | -376.120024 | -376.111619 | -376.110675 | -376.152442 | 30.748 | CC1=NNC(N)=C1N | Cc1n[nH]c(N)c1N | false | CC1CCC(C)C1C | c1cn[nH]c1 | 112.136 | 32.1495 | -0.11748 | 3 | 3 |
85,648 | 2.00396 | 1.67489 | 1.17986 | 5.7729 | 72.71 | -0.2618 | 0.0017 | 0.2635 | 1,095.921 | 0.137457 | -418.073859 | -418.06542 | -418.064476 | -418.107285 | 31.153 | CC1CC(C#N)C(=O)N1 | CC1CC(C#N)C(=O)N1 | true | CCC1CC(C)CC1C | O=C1CCCN1 | 124.143 | 31.3247 | 0.03458 | 2 | 1 |
7,467 | 3.98172 | 1.39179 | 1.31097 | 2.0205 | 73.22 | -0.2419 | 0.0478 | 0.2897 | 1,016.5348 | 0.151436 | -347.758524 | -347.749859 | -347.748915 | -347.791976 | 31.874 | CC1(CC#C)CCO1 | C#CCC1(C)CCO1 | false | CCCC1(C)CCC1 | C1COC1 | 110.156 | 32.424 | 1.1887 | 1 | 0 |
59,136 | 4.15061 | 1.10734 | 1.01531 | 2.6448 | 79.75 | -0.2261 | 0.0732 | 0.2994 | 1,239.8148 | 0.170394 | -403.042506 | -403.034197 | -403.033253 | -403.075521 | 32.289 | CC(O)C1C2C3CC2N13 | CC(O)C1C2C3CC2N31 | false | CC(C)C1C2C3CC2C31 | C1C2C3CN2C13 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
108,879 | 4.70227 | 0.89101 | 0.76029 | 5.1098 | 87.84 | -0.1993 | 0.0064 | 0.2056 | 1,514.6563 | 0.159067 | -419.2281 | -419.218452 | -419.217508 | -419.263307 | 34.058 | CNC1=CC(OC1)=NC | CN=C1C=C(NC)CO1 | false | CCC1CCC(CC)C1 | N=C1C=CCO1 | 126.159 | 36.4537 | 0.1482 | 3 | 1 |
50,059 | 2.87117 | 1.30015 | 1.16827 | 4.0116 | 71.35 | -0.2613 | -0.0589 | 0.2024 | 1,078.5854 | 0.097897 | -436.643926 | -436.635199 | -436.634254 | -436.678021 | 30.444 | O=CC1CN1C(=O)C#C | C#CC(=O)N1CC1C=O | false | CCC(C)C1CC1CC | C1CN1 | 123.111 | 30.398 | -0.9707 | 2 | 0 |
58,615 | 2.22832 | 1.38249 | 1.07185 | 2.1676 | 78.81 | -0.2422 | -0.0115 | 0.2307 | 1,224.7006 | 0.179645 | -424.236122 | -424.225922 | -424.224978 | -424.27104 | 38.036 | CC(O)C1(CC1)C(C)=O | CC(=O)C1(C(C)O)CC1 | false | CC(C)C1(C(C)C)CC1 | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
106,544 | 2.29239 | 1.52979 | 1.13597 | 2.2297 | 68.35 | -0.2448 | -0.0098 | 0.235 | 1,097.0069 | 0.13464 | -458.912995 | -458.904251 | -458.903307 | -458.946806 | 32.297 | OCC12CC(C1O)C2=O | O=C1C2CC1(CO)C2O | false | CCC12CC(C1C)C2C | O=C1C2CC1C2 | 128.127 | 28.6396 | -1.0714 | 3 | 2 |
93,964 | 3.99942 | 1.02941 | 0.97928 | 1.173 | 77.67 | -0.2486 | 0.0727 | 0.3213 | 1,291.46 | 0.183429 | -424.214738 | -424.206017 | -424.205073 | -424.248627 | 33.352 | OC1COC(C1)C1CC1 | OC1COC(C2CC2)C1 | false | CC1CCC(C2CC2)C1 | C1COC(C2CC2)C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
122,351 | 3.11777 | 0.76471 | 0.70526 | 0.8325 | 90.87 | -0.2454 | 0.0807 | 0.3261 | 1,784.0616 | 0.226776 | -389.477443 | -389.4661 | -389.465156 | -389.514795 | 40.422 | CCOCC1C(C)C1C | CCOCC1C(C)C1C | true | CCCCC1C(C)C1C | C1CC1 | 128.215 | 38.311 | 1.9249 | 1 | 0 |
129,187 | 5.68884 | 1.05176 | 0.88765 | 2.8135 | 79.53 | -0.2388 | -0.0875 | 0.1513 | 1,195.9633 | 0.091967 | -411.810477 | -411.803364 | -411.802419 | -411.842262 | 26.7 | N=C1NN=C(C=C1)C#N | N#Cc1ccc(=N)[nH]n1 | false | CCC1CCC(C)CC1 | N=c1cccn[nH]1 | 120.115 | 29.1574 | -0.23915 | 3 | 2 |
93,229 | 2.5663 | 1.36998 | 0.9563 | 2.7947 | 79.49 | -0.228 | -0.0189 | 0.209 | 1,273.8365 | 0.181618 | -424.26626 | -424.256957 | -424.256013 | -424.300261 | 35.051 | CC1CCC(=O)C(C)O1 | CC1CCC(=O)C(C)O1 | true | CC1CCC(C)C(C)C1 | O=C1CCCOC1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
21,180 | 5.37105 | 1.61596 | 1.25285 | 4.1736 | 68.41 | -0.2262 | -0.059 | 0.1673 | 921.326 | 0.108911 | -374.910648 | -374.903466 | -374.902522 | -374.94261 | 25.399 | CNC1=CN=CN=N1 | CNc1cncnn1 | false | CCC1CCCCC1 | c1cnncn1 | 110.12 | 29.3737 | -0.0867 | 4 | 1 |
59,681 | 2.13316 | 1.39911 | 0.97723 | 4.2098 | 78.6 | -0.2779 | 0.0005 | 0.2784 | 1,266.0237 | 0.169919 | -403.146072 | -403.13649 | -403.135545 | -403.180771 | 34.728 | CC(C)C1COC1C#N | CC(C)C1COC1C#N | true | CCC1CCC1C(C)C | C1COC1 | 125.171 | 33.681 | 1.18098 | 2 | 0 |
34,176 | 4.38606 | 1.44503 | 1.29614 | 1.0165 | 81.86 | -0.2272 | 0.0469 | 0.2741 | 987.5324 | 0.136904 | -347.47773 | -347.470979 | -347.470035 | -347.508498 | 28.562 | C#CC12CC3C4C3C1C24 | C#CC12CC3C4C3C1C42 | false | CCC12CC3C4C3C1C42 | C1C2C3C2C2C1C32 | 116.163 | 33.333 | 1.1315 | 0 | 0 |
88,919 | 3.67744 | 0.82547 | 0.71439 | 4.3976 | 74.78 | -0.2621 | -0.0844 | 0.1777 | 1,543.7668 | 0.134204 | -418.002876 | -417.993385 | -417.992441 | -418.038646 | 33.001 | CC1NC1CC(=O)C#N | CC1NC1CC(=O)C#N | true | CCC(C)CC1CC1C | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
127,022 | 3.40123 | 1.11684 | 0.85428 | 2.9301 | 74.95 | -0.2299 | 0.0293 | 0.2592 | 1,352.1299 | 0.148375 | -435.296425 | -435.287201 | -435.286257 | -435.331756 | 31.673 | CCOC1=NC=NN1C | CCOc1ncnn1C | false | CCCC1CCCC1C | c1nc[nH]n1 | 127.147 | 32.172 | 0.2138 | 4 | 0 |
130,597 | 3.66778 | 1.76704 | 1.19252 | 3.515 | 67.76 | -0.2619 | -0.116 | 0.1459 | 917.8051 | 0.080619 | -431.694246 | -431.688177 | -431.687233 | -431.724862 | 22.967 | O=C1C=CN2N=CN=C12 | O=C1C=Cn2ncnc21 | false | CC1CCC2CCCC12 | O=C1C=Cn2ncnc21 | 121.099 | 29.6825 | -0.0549 | 4 | 0 |
104,286 | 2.10758 | 1.35781 | 1.09271 | 1.9094 | 71.84 | -0.2493 | -0.0371 | 0.2122 | 1,205.7124 | 0.155815 | -460.149076 | -460.139284 | -460.13834 | -460.184147 | 35.045 | CCC1(O)COC1C=O | CCC1(O)COC1C=O | true | CCC1CCC1(C)CC | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
55,451 | 3.24116 | 1.20491 | 1.03721 | 5.1777 | 73.94 | -0.2441 | -0.0017 | 0.2425 | 1,181.5138 | 0.150438 | -439.128098 | -439.120256 | -439.119312 | -439.160898 | 29.999 | [O-]C(=O)C1[NH2+]CCC=C1 | O=C([O-])C1C=CCC[NH2+]1 | false | CC(C)C1CCCCC1 | C1=CC[NH2+]CC1 | 127.143 | 29.3444 | -2.3718 | 2 | 1 |
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