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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
26,719 | 3.32502 | 1.20398 | 0.88883 | 6.1972 | 76.65 | -0.2044 | -0.0236 | 0.1808 | 1,247.8575 | 0.123629 | -437.937837 | -437.928769 | -437.927825 | -437.972163 | 32.216 | CC1=C(O)C(C=O)=CN1 | Cc1[nH]cc(C=O)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 125.127 | 32.582 | 0.84122 | 2 | 2 |
5,994 | 2.54882 | 1.35869 | 1.13961 | 0.981 | 82.11 | -0.244 | 0.0802 | 0.3242 | 1,246.2738 | 0.220099 | -351.416092 | -351.405285 | -351.404341 | -351.451706 | 39.444 | CCOC(C)(C)CC | CCOC(C)(C)CC | true | CCCC(C)(C)CC | 116.204 | 35.996 | 2.2115 | 1 | 0 | |
124,338 | 4.27151 | 1.15489 | 0.9142 | 2.0672 | 67.98 | -0.2566 | -0.0554 | 0.2011 | 1,191.6012 | 0.101021 | -470.035129 | -470.027194 | -470.026249 | -470.068106 | 28.574 | CC(=O)N1N=CC(O)=N1 | CC(=O)n1ncc(O)n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]n1 | 127.103 | 27.9873 | -0.3562 | 5 | 1 |
30,270 | 4.72214 | 1.21515 | 0.99643 | 4.4308 | 74.24 | -0.2137 | 0.0354 | 0.2491 | 1,139.5361 | 0.139622 | -418.047788 | -418.040522 | -418.039578 | -418.079602 | 28.141 | OC1CN2C=NC=C2C1 | OC1Cc2cncn2C1 | false | CC1CC2CCCC2C1 | c1ncn2c1CCC2 | 124.143 | 31.9378 | -0.1999 | 3 | 1 |
3,797 | 7.63907 | 2.11279 | 1.67281 | 3.1349 | 55.69 | -0.2128 | 0.0403 | 0.2531 | 710.3081 | 0.103609 | -340.638326 | -340.631969 | -340.631024 | -340.668795 | 22.691 | COC1=CC=NN1 | COc1ccn[nH]1 | false | CCC1CCCC1 | c1cn[nH]c1 | 98.105 | 25.1397 | 0.4183 | 2 | 1 |
67,515 | 2.40681 | 1.75084 | 1.32725 | 3.0209 | 65.21 | -0.2331 | -0.0081 | 0.225 | 966.7524 | 0.11007 | -457.673573 | -457.665922 | -457.664977 | -457.705803 | 29.317 | OC12C3OC3C1C2C=O | O=CC1C2C3OC3C12O | false | CCC1C2C3CC3C12C | C1C2C1C1OC21 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
107,562 | 2.68698 | 1.63645 | 1.15301 | 1.7264 | 69.4 | -0.2253 | 0.0193 | 0.2445 | 1,053.6974 | 0.137187 | -455.136668 | -455.128603 | -455.127659 | -455.168998 | 31.342 | NC1=NCC2OC12CO | NC1=NCC2OC12CO | true | CCC12CC1CCC2C | C1=NCC2OC12 | 128.131 | 31.1792 | -1.5129 | 4 | 2 |
75,658 | 2.84434 | 1.33839 | 1.11957 | 3.2458 | 76.54 | -0.2741 | -0.0264 | 0.2477 | 1,111.0134 | 0.124227 | -396.903964 | -396.895724 | -396.89478 | -396.93679 | 30.621 | CC1C(=N)N2CC12C#N | CC1C(=N)N2CC12C#N | true | CCC12CC1C(C)C2C | N=C1CC2CN12 | 121.143 | 31.9407 | 0.19135 | 2 | 1 |
66,377 | 2.41138 | 1.46065 | 1.37307 | 3.8653 | 64.59 | -0.2767 | 0.0038 | 0.2805 | 1,018.2015 | 0.124703 | -475.021897 | -475.013776 | -475.012832 | -475.054439 | 30.359 | OC1(COCOC1)C#N | N#CC1(O)COCOC1 | false | CCC1(C)CCCCC1 | C1COCOC1 | 129.115 | 27.3338 | -0.75462 | 4 | 1 |
83,298 | 2.44703 | 1.81806 | 1.43565 | 3.7223 | 78.38 | -0.227 | 0.0366 | 0.2636 | 1,005.1043 | 0.174436 | -403.205168 | -403.197452 | -403.196508 | -403.237206 | 30.363 | CN1C2CCC(C2)C1=O | CN1C(=O)C2CCC1C2 | false | CC1C2CCC(C2)C1C | O=C1NC2CCC1C2 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
28,810 | 3.23162 | 1.34701 | 1.03462 | 5.4311 | 82.5 | -0.2453 | -0.0759 | 0.1694 | 1,143.4433 | 0.125117 | -400.793597 | -400.785794 | -400.78485 | -400.826051 | 29.28 | CC1=CC=NC(=O)C=C1 | Cc1ccnc(=O)cc1 | false | CC1CCCC(C)CC1 | O=c1cccccn1 | 121.139 | 35.244 | 0.75022 | 2 | 0 |
93,815 | 2.30278 | 1.39422 | 1.07134 | 0.3084 | 71.69 | -0.2367 | -0.0243 | 0.2124 | 1,170.5691 | 0.159412 | -460.191124 | -460.182293 | -460.181349 | -460.224582 | 33.678 | OC1CCC(O)C(=O)C1 | O=C1CC(O)CCC1O | false | CC1CCC(C)C(C)C1 | O=C1CCCCC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
80,409 | 2.46193 | 1.69686 | 1.25939 | 2.7889 | 82.27 | -0.228 | -0.0032 | 0.2249 | 1,092.9971 | 0.182897 | -387.114639 | -387.106042 | -387.105098 | -387.147358 | 33.69 | CC1C2CC(C)(C2)C1=O | CC1C(=O)C2(C)CC1C2 | false | CC1C2CC(C)(C2)C1C | O=C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
84,144 | 1.93197 | 1.48402 | 0.95686 | 2.4612 | 78.44 | -0.2454 | -0.0213 | 0.2242 | 1,265.77 | 0.157834 | -423.053382 | -423.044128 | -423.043184 | -423.088231 | 33.786 | CC1=CC(O)C(C1)C=O | CC1=CC(O)C(C=O)C1 | false | CCC1CC(C)CC1C | C1=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
9,484 | 2.94646 | 1.69132 | 1.48481 | 1.0306 | 74.23 | -0.2545 | 0.0366 | 0.291 | 957.6928 | 0.15145 | -347.76143 | -347.752705 | -347.751761 | -347.794084 | 33.079 | CC1CCC1(O)C#C | C#CC1(O)CCC1C | false | CCC1(C)CCC1C | C1CCC1 | 110.156 | 32.1808 | 0.7806 | 1 | 1 |
71,171 | 2.5616 | 1.62547 | 1.32256 | 0.857 | 84.72 | -0.244 | 0.0458 | 0.2899 | 1,047.9719 | 0.158685 | -348.676657 | -348.668629 | -348.667685 | -348.708738 | 32.388 | CC12CC3C(C13)C2C#C | C#CC1C2C3CC1(C)C32 | false | CCC1C2C3CC1(C)C32 | C1C2CC3C1C23 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
14,711 | 7.4015 | 0.65834 | 0.61612 | 2.8178 | 80.62 | -0.2402 | 0.0297 | 0.2699 | 1,881.393 | 0.186361 | -366.265302 | -366.25497 | -366.254026 | -366.302152 | 35.125 | CCCN=COCC | CCCN=COCC | true | CCCCCCCC | 115.176 | 35.276 | 1.4612 | 2 | 0 | |
97,681 | 2.71558 | 0.83138 | 0.71896 | 1.3927 | 89.85 | -0.2285 | 0.0457 | 0.2743 | 1,697.5281 | 0.179761 | -387.043554 | -387.032968 | -387.032024 | -387.080935 | 37.632 | CCC#CC1(CC1)OC | CCC#CC1(OC)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
45,259 | 3.18182 | 1.65953 | 1.35333 | 3.6701 | 71.67 | -0.2245 | -0.0156 | 0.2089 | 956.4952 | 0.138211 | -417.976984 | -417.970147 | -417.969203 | -418.008236 | 27.422 | O=C1CN2CC3NC3C12 | O=C1CN2CC3NC3C12 | true | CC1CC2CC3CC3C12 | O=C1CN2CC3NC3C12 | 124.143 | 31.0797 | -1.4063 | 3 | 1 |
70,526 | 2.59043 | 1.70249 | 1.2414 | 1.3725 | 71.2 | -0.2455 | 0.0132 | 0.2586 | 1,032.4918 | 0.148458 | -439.069855 | -439.061902 | -439.060957 | -439.102112 | 30.565 | CC12COC=NCC1O2 | CC12COC=NCC1O2 | true | CC12CCCCCC1C2 | C1=NCC2OC2CO1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
18,162 | 3.53298 | 1.51447 | 1.334 | 1.4518 | 74.58 | -0.2443 | 0.076 | 0.3204 | 1,026.3425 | 0.177149 | -348.97342 | -348.965164 | -348.96422 | -349.00584 | 31.635 | CCC1CC2C(O)C12 | CCC1CC2C(O)C12 | true | CCC1CC2C(C)C12 | C1CC2CC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
18,462 | 3.53799 | 1.84533 | 1.51143 | 2.6762 | 62.86 | -0.2562 | 0.0159 | 0.2721 | 865.1374 | 0.118131 | -399.74718 | -399.739886 | -399.738942 | -399.779108 | 26.65 | COC1C2OC(=N)C12 | COC1C2OC(=N)C12 | true | CCC1C2CC(C)C12 | N=C1OC2CC12 | 113.116 | 26.8867 | 0.00727 | 3 | 1 |
14,106 | 3.062 | 1.69977 | 1.45784 | 1.4162 | 68.24 | -0.2471 | 0.0759 | 0.323 | 939.8072 | 0.153064 | -384.904806 | -384.896711 | -384.895766 | -384.937035 | 31 | OC1CC11CCC1O | OC1CCC12CC2O | false | CC1CCC12CC2C | C1CC2(C1)CC2 | 114.144 | 28.2976 | -0.1079 | 2 | 2 |
17,414 | 4.21495 | 1.58618 | 1.5308 | 2.3146 | 68.93 | -0.222 | 0.0765 | 0.2985 | 895.1891 | 0.142369 | -363.78521 | -363.77801 | -363.777066 | -363.816399 | 28.308 | OC1CC11CC2NC12 | OC1CC12CC1NC12 | false | CC1CC12CC1CC12 | C1CC12CC1NC12 | 111.144 | 28.3855 | -0.5185 | 2 | 2 |
35,425 | 3.67635 | 1.17187 | 1.06919 | 0.8624 | 87.71 | -0.2542 | 0.0581 | 0.3123 | 1,205.1717 | 0.185059 | -349.923263 | -349.915434 | -349.91449 | -349.95532 | 32.237 | C#CC1CC2CC(C2)C1 | C#CC1CC2CC(C1)C2 | false | CCC1CC2CC(C1)C2 | C1CC2CC(C1)C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
38,547 | 3.01327 | 2.19271 | 1.84199 | 1.0088 | 82.65 | -0.2052 | 0.0058 | 0.211 | 836.2439 | 0.163721 | -348.721579 | -348.715745 | -348.7148 | -348.751217 | 26.396 | C1C2CC3C4C=C1C2C34 | C1=C2CC3CC4C1C4C23 | false | C1C2CC3C4CC1C2C34 | C1=C2CC3CC4C1C4C23 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
104,322 | 2.94832 | 1.27702 | 1.18366 | 2.0744 | 77.4 | -0.252 | 0.0645 | 0.3165 | 1,152.8238 | 0.183331 | -424.224043 | -424.215365 | -424.214421 | -424.256881 | 34.602 | OCC1(O)CCC2CC12 | OCC1(O)CCC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2C1 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
113,899 | 2.84296 | 0.91775 | 0.7987 | 3.448 | 83.81 | -0.2215 | -0.0133 | 0.2082 | 1,559.0595 | 0.191057 | -404.341563 | -404.330929 | -404.329985 | -404.379111 | 37.631 | CCN1CC1CC(C)=O | CCN1CC1CC(C)=O | true | CCC1CC1CC(C)C | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
112,279 | 2.45578 | 1.24231 | 0.90951 | 1.1154 | 70.14 | -0.2607 | 0.008 | 0.2688 | 1,290.8186 | 0.146353 | -476.19806 | -476.188659 | -476.187715 | -476.232888 | 33.33 | COC1C(CO)OC1=N | COC1C(=N)OC1CO | false | CCC1CC(C)C1CC | N=C1CCO1 | 131.131 | 30.4825 | -0.63023 | 4 | 2 |
78,354 | 2.58882 | 1.35188 | 1.08072 | 1.6849 | 83.31 | -0.2448 | 0.0736 | 0.3185 | 1,220.0819 | 0.181897 | -387.047575 | -387.038695 | -387.037751 | -387.080659 | 34.794 | CC1C2C1C1(CC1)C2O | CC1C2C(O)C3(CC3)C12 | false | CC1C2C(C)C3(CC3)C12 | C1C2CC3(CC3)C12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
93,226 | 2.73993 | 1.2973 | 0.92601 | 3.6459 | 71.74 | -0.2617 | 0.0067 | 0.2684 | 1,247.5028 | 0.159316 | -460.206314 | -460.197392 | -460.196448 | -460.240091 | 33.282 | CC1CC(O)COC1=O | CC1CC(O)COC1=O | true | CC1CCC(C)C(C)C1 | O=C1CCCCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
68,725 | 2.50467 | 1.65952 | 1.30825 | 1.6717 | 76.12 | -0.2381 | 0.0189 | 0.2571 | 1,015.4737 | 0.122161 | -400.639596 | -400.631532 | -400.630587 | -400.671902 | 31.283 | CC12OC1(C#C)C1NC21 | C#CC12OC1(C)C1NC12 | false | CCC12CC1(C)C1CC12 | N1C2C1C1OC21 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
108,820 | 2.92675 | 1.00205 | 0.82714 | 0.2217 | 95.71 | -0.2248 | 0.0319 | 0.2567 | 1,544.0533 | 0.228857 | -352.387463 | -352.377223 | -352.376278 | -352.422529 | 38.892 | CCC1=CC(C)C(C)C1 | CCC1=CC(C)C(C)C1 | true | CCC1CC(C)C(C)C1 | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
48,672 | 3.81727 | 1.22079 | 1.09013 | 0.6236 | 65.21 | -0.2752 | -0.0613 | 0.2139 | 1,079.1686 | 0.100487 | -473.819998 | -473.812546 | -473.811602 | -473.852301 | 27.311 | N=C1OCC2(OC12)C=O | N=C1OCC2(C=O)OC12 | false | CCC12CCC(C)C1C2 | N=C1OCC2OC12 | 127.099 | 27.3467 | -0.66963 | 4 | 1 |
79,883 | 2.33198 | 1.71505 | 1.36157 | 2.6577 | 78.55 | -0.2056 | 0.0662 | 0.2718 | 1,046.6882 | 0.171044 | -403.061837 | -403.053506 | -403.052561 | -403.094192 | 32.941 | CC1C2N3CCC3C12O | CC1C2N3CCC3C12O | true | CC1C2C3CCC3C12C | C1CN2C1C1CC12 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
25,761 | 2.77909 | 1.59149 | 1.01369 | 3.6988 | 71 | -0.1993 | 0.0117 | 0.211 | 1,090.2596 | 0.115224 | -450.21057 | -450.202246 | -450.201301 | -450.243478 | 30.962 | NC(=O)C1=C(N)NC=N1 | NC(=O)c1nc[nH]c1N | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 126.119 | 31.518 | -0.9092 | 3 | 3 |
45,097 | 2.8798 | 1.76445 | 1.29242 | 2.2593 | 64.08 | -0.2533 | -0.0388 | 0.2145 | 942.2423 | 0.113115 | -457.74215 | -457.735328 | -457.734384 | -457.773529 | 26.549 | O=C1CC2OC2C2OC12 | O=C1CC2OC2C2OC12 | true | CC1CC2CC2C2CC12 | O=C1CC2OC2C2OC12 | 126.111 | 26.946 | -0.506 | 3 | 0 |
105,282 | 2.49635 | 1.27531 | 0.96768 | 2.9994 | 77.59 | -0.2604 | -0.0533 | 0.2072 | 1,235.5581 | 0.131626 | -421.778045 | -421.768422 | -421.767477 | -421.812683 | 34.4 | CCC1(OC1C=O)C#C | C#CC1(CC)OC1C=O | false | CCC1CC1(CC)CC | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
66,665 | 4.23685 | 1.27778 | 1.19797 | 5.2469 | 74.8 | -0.2438 | -0.0076 | 0.2362 | 1,046.0233 | 0.112087 | -379.5669 | -379.55961 | -379.558666 | -379.598533 | 28.085 | CC12C3C4C1C4(C#N)N23 | CC12C3C4C1C4(C#N)N32 | false | CCC12C3C4C1C4(C)C32 | C12C3C1N1C2C31 | 118.139 | 29.356 | -0.03512 | 2 | 0 |
68,485 | 2.70666 | 1.6987 | 1.31044 | 0.8422 | 77.63 | -0.2375 | 0.0855 | 0.323 | 1,050.7557 | 0.184168 | -424.224271 | -424.216361 | -424.215417 | -424.256031 | 32.201 | CC12CC(CCOC1)O2 | CC12COCCC(C1)O2 | false | CC12CCCCC(C1)C2 | C1CC2CC(CO1)O2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
93,912 | 2.66684 | 1.25792 | 0.96649 | 1.1314 | 88.37 | -0.2373 | 0.0266 | 0.264 | 1,328.8299 | 0.206227 | -388.299086 | -388.289705 | -388.288761 | -388.333082 | 36.156 | CC1COC(C)C=CC1 | CC1CC=CC(C)OC1 | false | CC1CCCC(C)CC1 | C1=CCOCCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
130,077 | 5.09622 | 1.28785 | 1.03603 | 1.9794 | 80.6 | -0.1854 | -0.0056 | 0.1798 | 1,106.0112 | 0.127693 | -396.958016 | -396.950939 | -396.949995 | -396.98922 | 28.256 | NC1=NN2C=CCC2=C1 | Nc1cc2n(n1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cn2nccc2C1 | 121.143 | 35.6734 | 0.4921 | 3 | 1 |
21,399 | 3.95306 | 2.05981 | 1.35419 | 2.016 | 62.5 | -0.2577 | -0.0746 | 0.183 | 823.6523 | 0.085494 | -410.823556 | -410.817126 | -410.816182 | -410.854434 | 23.98 | N=C1NC(=N)C=NO1 | N=c1cnoc(=N)[nH]1 | false | CC1CCCC(C)C1 | N=c1cnoc(=N)[nH]1 | 112.092 | 22.5631 | -1.03836 | 4 | 3 |
95,274 | 2.72265 | 1.82431 | 1.31428 | 1.782 | 71.28 | -0.2546 | 0.0175 | 0.2721 | 987.8137 | 0.150125 | -439.112371 | -439.105038 | -439.104094 | -439.1442 | 28.421 | CC1OCC2OC=NC12 | CC1OCC2OC=NC12 | true | CC1CCC2CCCC12 | C1=NC2COCC2O1 | 127.143 | 32.567 | 0.2008 | 3 | 0 |
120,209 | 4.5892 | 0.87431 | 0.85383 | 1.7745 | 82.74 | -0.2336 | 0.0028 | 0.2364 | 1,465.6043 | 0.182715 | -387.044718 | -387.036254 | -387.03531 | -387.078278 | 32.782 | CCCC1C2OC1C=C2 | CCCC1C2C=CC1O2 | false | CCCC1C2CCC1C2 | C1=CC2CC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
112,377 | 2.77341 | 1.26949 | 0.92493 | 2.57 | 70.58 | -0.2538 | -0.0072 | 0.2466 | 1,243.8271 | 0.136943 | -455.239511 | -455.230835 | -455.229891 | -455.273821 | 31.078 | CCN1CC(=O)NC1=O | CCN1CC(=O)NC1=O | true | CCC1CC(C)CC1C | O=C1CNC(=O)N1 | 128.131 | 30.7857 | -0.4419 | 2 | 1 |
66,724 | 1.98232 | 1.84924 | 1.78396 | 2.1477 | 72.19 | -0.2066 | 0.0497 | 0.2563 | 944.7397 | 0.133324 | -421.705456 | -421.697132 | -421.696188 | -421.737761 | 32.434 | CC12C3C4C3C1(O)C24O | CC12C3C4C3C1(O)C42O | false | CC12C3C4C3C1(C)C42C | C12C3C1C1C2C31 | 124.139 | 28.4766 | -0.6421 | 2 | 2 |
50,746 | 2.8729 | 1.39579 | 0.98897 | 6.0584 | 74.12 | -0.2404 | -0.0278 | 0.2126 | 1,177.9334 | 0.148996 | -439.149899 | -439.141625 | -439.140681 | -439.183459 | 30.459 | O=CN1CCCCC1=O | O=CN1CCCCC1=O | true | CCC1CCCCC1C | O=C1CCCCN1 | 127.143 | 31.628 | 0.1553 | 2 | 0 |
30,143 | 3.85862 | 1.12881 | 1.05845 | 4.18 | 79.63 | -0.2043 | 0.0267 | 0.231 | 1,189.2352 | 0.149852 | -398.134245 | -398.126241 | -398.125297 | -398.167128 | 30.377 | CN1CC1C1=CNC=N1 | CN1CC1c1c[nH]cn1 | false | CC1CC1C1CCCC1 | c1nc(C2CN2)c[nH]1 | 123.159 | 33.9587 | 0.3962 | 2 | 1 |
63,170 | 2.33196 | 1.66807 | 1.31072 | 1.2951 | 78.42 | -0.2387 | 0.084 | 0.3227 | 1,092.3168 | 0.180741 | -424.215094 | -424.205676 | -424.204732 | -424.248602 | 35.56 | CC1(C)C2OCOC12C | CC1(C)C2OCOC21C | false | CC1(C)C2CCCC21C | C1OC2CC2O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
18,503 | 6.23761 | 1.15179 | 1.0914 | 3.6623 | 65.19 | -0.2476 | -0.0225 | 0.225 | 1,076.0038 | 0.129258 | -383.699174 | -383.691712 | -383.690767 | -383.731965 | 27.027 | O=CCC1OC2CC12 | O=CCC1OC2CC12 | true | CCCC1CC2CC12 | C1OC2CC12 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
3,675 | 6.18294 | 2.69067 | 1.89682 | 3.2499 | 57.25 | -0.2371 | -0.0672 | 0.17 | 636.8701 | 0.091367 | -319.572842 | -319.566801 | -319.565857 | -319.605232 | 20.709 | CC1=CN=NC=N1 | Cc1cnncn1 | false | CC1CCCCC1 | c1cnncn1 | 95.105 | 24.564 | 0.18002 | 3 | 0 |
35,841 | 3.29815 | 1.18846 | 0.90884 | 4.1831 | 85.33 | -0.2337 | -0.0413 | 0.1925 | 1,251.3755 | 0.149939 | -364.84173 | -364.833716 | -364.832772 | -364.874828 | 30.508 | N#CC1CCC=CC=C1 | N#CC1C=CC=CCC1 | false | CCC1CCCCCC1 | C1=CCCCC=C1 | 119.167 | 36.617 | 2.03238 | 1 | 0 |
35,716 | 2.50048 | 1.35183 | 1.00545 | 3.2966 | 80.64 | -0.237 | 0.0203 | 0.2573 | 1,222.2095 | 0.15996 | -382.042786 | -382.034204 | -382.033259 | -382.076609 | 31.812 | N#CC1CCN1C1CC1 | N#CC1CCN1C1CC1 | true | CCC1CCC1C1CC1 | C1CN(C2CC2)C1 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
84,079 | 2.28171 | 1.65491 | 1.02935 | 3.8429 | 83.18 | -0.219 | 0.0053 | 0.2243 | 1,204.4556 | 0.17087 | -399.371847 | -399.36221 | -399.361266 | -399.406294 | 34.994 | CC1N=C(C)N(C)C1=N | CC1=NC(C)C(=N)N1C | false | CC1CC(C)C(C)C1C | N=C1CN=CN1 | 125.175 | 38.0607 | 0.71597 | 2 | 1 |
130,539 | 3.54269 | 1.28296 | 0.94187 | 2.3477 | 75.26 | -0.2651 | -0.0835 | 0.1815 | 1,138.7289 | 0.090137 | -415.605991 | -415.598425 | -415.597481 | -415.63858 | 27.497 | O=C(C#C)C1=CC=NN1 | C#CC(=O)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 120.111 | 31.7512 | 0.2256 | 2 | 1 |
89,791 | 2.16447 | 1.52151 | 1.01781 | 5.5408 | 72.97 | -0.2347 | -0.0129 | 0.2218 | 1,176.4123 | 0.146194 | -439.042971 | -439.034075 | -439.033131 | -439.077129 | 32.714 | OC1CC2(CN2)C1C=O | O=CC1C(O)CC12CN2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CN2 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
120,739 | 3.53691 | 0.78833 | 0.71265 | 1.7472 | 83.04 | -0.2604 | 0.0848 | 0.3452 | 1,714.1029 | 0.20364 | -425.416571 | -425.405987 | -425.405043 | -425.452907 | 38.665 | CCCC1OC1C(C)O | CCCC1OC1C(C)O | true | CCCC1CC1C(C)C | C1CO1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
20,842 | 5.17206 | 1.24572 | 1.08237 | 2.3917 | 75.24 | -0.2277 | 0.0296 | 0.2574 | 1,146.6982 | 0.154768 | -344.025109 | -344.0166 | -344.015655 | -344.059084 | 30.3 | CCC1=NNC(C)=C1 | CCc1cc(C)[nH]n1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 110.16 | 32.7027 | 1.28052 | 1 | 1 |
25,173 | 3.08113 | 1.50138 | 1.00948 | 4.1825 | 84.07 | -0.213 | -0.0559 | 0.1571 | 1,092.7461 | 0.102373 | -399.590536 | -399.583131 | -399.582187 | -399.622399 | 28.537 | O=C1NC=CC=C1C#C | C#Cc1ccc[nH]c1=O | false | CCC1CCCCC1C | O=c1cccc[nH]1 | 119.123 | 34.9977 | 0.3562 | 1 | 1 |
52,132 | 6.34841 | 0.73197 | 0.66675 | 3.7238 | 71.31 | -0.2255 | -0.0333 | 0.1922 | 1,617.3086 | 0.135876 | -455.160851 | -455.151979 | -455.151035 | -455.196675 | 30.5 | O=CCOC1=NCCN1 | O=CCOC1=NCCN1 | true | CCCCC1CCCC1 | C1=NCCN1 | 128.131 | 32.3207 | -0.8389 | 4 | 1 |
18,651 | 3.15394 | 2.57279 | 1.54875 | 4.39 | 67.09 | -0.2429 | -0.0416 | 0.2013 | 798.2606 | 0.120894 | -362.67125 | -362.664782 | -362.663837 | -362.702081 | 24.729 | O=C1C=CCC2CN12 | O=C1C=CCC2CN12 | true | CC1CCCC2CC12 | O=C1C=CCC2CN12 | 109.128 | 29.258 | 0.1571 | 1 | 0 |
130,916 | 2.31933 | 1.61169 | 0.95091 | 0.1406 | 60.96 | -0.3049 | -0.1213 | 0.1836 | 1,079.2258 | 0.053361 | -467.563485 | -467.556318 | -467.555374 | -467.595943 | 24.396 | O=CC1=NON=C1C#N | N#Cc1nonc1C=O | false | CCC1CCCC1CC | c1cnon1 | 123.071 | 24.4005 | -0.24622 | 5 | 0 |
126,604 | 5.05133 | 0.77578 | 0.72066 | 2.1603 | 87.14 | -0.2235 | 0.0296 | 0.2531 | 1,671.5698 | 0.183159 | -383.306851 | -383.297098 | -383.296154 | -383.342957 | 34.558 | CCCN1C=C(C)C=N1 | CCCn1cc(C)cn1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 124.187 | 37.255 | 1.60152 | 2 | 0 |
122,186 | 3.37244 | 0.84557 | 0.82441 | 1.4957 | 75.14 | -0.2522 | 0.0639 | 0.3161 | 1,499.3879 | 0.180534 | -461.32622 | -461.316262 | -461.315317 | -461.362227 | 35.879 | CC1(COC1)OCCO | CC1(OCCO)COC1 | false | CCCCC1(C)CCC1 | C1COC1 | 132.159 | 32.2618 | -0.2158 | 3 | 1 |
48,734 | 4.08686 | 1.26791 | 1.16529 | 3.3847 | 77.08 | -0.2306 | -0.0289 | 0.2017 | 1,085.8631 | 0.148169 | -401.888977 | -401.881531 | -401.880587 | -401.920817 | 29.281 | O=CC12CC1C1CCN21 | O=CC12CC1C1CCN12 | false | CCC12CC1C1CCC12 | C1CN2C1C1CC12 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
56,072 | 2.04808 | 0.8915 | 0.68772 | 1.9463 | 91.35 | -0.1528 | -0.03 | 0.1228 | 1,615.2174 | 0.11926 | -471.200679 | -471.189352 | -471.188408 | -471.241355 | 36.17 | [O-]C(=O)CN=CNC=[NH2+] | [NH2+]=CNC=NCC(=O)[O-] | false | CCCCCCC(C)C | 129.119 | 29.4911 | -3.8584 | 3 | 2 | |
71,993 | 1.86532 | 1.82808 | 1.68271 | 1.0366 | 75.52 | -0.2175 | 0.0639 | 0.2813 | 1,008.9924 | 0.157382 | -422.964947 | -422.956164 | -422.955219 | -422.997727 | 33.82 | CC12CC3OC1(C)C23O | CC12CC3OC1(C)C32O | false | CC12CC3CC1(C)C32C | C1C2OC3C1C23 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
120,953 | 4.44249 | 0.91729 | 0.89082 | 0.9209 | 78.83 | -0.2432 | 0.0899 | 0.3331 | 1,404.0792 | 0.18352 | -424.192496 | -424.184053 | -424.183109 | -424.226066 | 31.985 | COCC1CC2CC1O2 | COCC1CC2CC1O2 | true | CCCC1CC2CC1C2 | C1CC2CC1O2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
2,298 | 7.60321 | 1.33907 | 1.24869 | 2.0907 | 61.01 | -0.2439 | 0.0828 | 0.3267 | 979.4096 | 0.147771 | -346.815715 | -346.80792 | -346.806976 | -346.848672 | 26.379 | COCC1COC1 | COCC1COC1 | true | CCCC1CCC1 | C1COC1 | 102.133 | 26.185 | 0.2792 | 2 | 0 |
34,024 | 3.10921 | 1.39655 | 1.19942 | 0.6803 | 75.03 | -0.2289 | 0.0294 | 0.2584 | 1,069.1437 | 0.135065 | -421.757454 | -421.749475 | -421.748531 | -421.789888 | 31.045 | C#CC12CC1OCCO2 | C#CC12CC1OCCO2 | true | CCC12CCCCC1C2 | C1COC2CC2O1 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
116,502 | 2.79252 | 1.21088 | 0.92156 | 1.9504 | 82.29 | -0.2486 | 0.0806 | 0.3293 | 1,359.022 | 0.206548 | -425.438504 | -425.429126 | -425.428182 | -425.472867 | 35.359 | CCC1OCCCCO1 | CCC1OCCCCO1 | true | CCC1CCCCCC1 | C1CCOCOC1 | 130.187 | 35.217 | 1.5495 | 2 | 0 |
122,148 | 2.6201 | 0.70962 | 0.60353 | 1.0065 | 79.18 | -0.2503 | 0.0728 | 0.3232 | 1,894.0608 | 0.203269 | -462.54269 | -462.531217 | -462.530272 | -462.580458 | 39.949 | COC(CO)CCCO | COC(CO)CCCO | true | CCCCC(CC)CC | 134.175 | 34.2026 | -0.2338 | 3 | 2 | |
21,375 | 5.55927 | 2.28169 | 1.61773 | 6.3662 | 57.62 | -0.2365 | -0.037 | 0.1995 | 695.9636 | 0.075647 | -393.570228 | -393.564977 | -393.564033 | -393.599408 | 20.372 | N1C=NC2=NOC=C12 | c1nc2nocc2[nH]1 | false | C1CC2CCCC2C1 | c1nc2nocc2[nH]1 | 109.088 | 26.1547 | 0.5509 | 3 | 1 |
123,702 | 4.15016 | 1.61879 | 1.26955 | 3.363 | 67.04 | -0.2203 | -0.0144 | 0.2059 | 926.5908 | 0.103266 | -436.637486 | -436.631484 | -436.63054 | -436.667798 | 24.321 | C1C2OC3=C(ON=C3)C12 | c1noc2c1OC1CC21 | false | C1CC2CC3CC3C2C1 | c1noc2c1OC1CC21 | 123.111 | 28.277 | 0.9229 | 3 | 0 |
127,317 | 3.38977 | 1.65708 | 1.12086 | 2.7535 | 78.05 | -0.1983 | 0.0138 | 0.212 | 1,031.972 | 0.128001 | -396.956066 | -396.948628 | -396.947684 | -396.988385 | 28.039 | CN1C=CC2=C1C=NN2 | Cn1ccc2[nH]ncc21 | false | CC1CCC2CCCC12 | c1cc2[nH]ncc2[nH]1 | 121.143 | 35.0647 | 0.9014 | 2 | 1 |
2,826 | 4.41642 | 2.46899 | 1.84811 | 4.5415 | 53.31 | -0.2582 | -0.0552 | 0.203 | 668.2479 | 0.088768 | -360.507527 | -360.500845 | -360.499901 | -360.538498 | 22.674 | O=CC1CN1C=O | O=CC1CN1C=O | true | CCC1CC1CC | C1CN1 | 99.089 | 22.622 | -0.9741 | 2 | 0 |
19,517 | 3.73331 | 1.92013 | 1.77953 | 1.4476 | 63.4 | -0.2114 | 0.0093 | 0.2208 | 808.4981 | 0.132342 | -379.894299 | -379.887307 | -379.886363 | -379.925562 | 26.231 | CNC1C2OC=NC12 | CNC1C2N=COC21 | false | CCC1C2CCCC12 | C1=NC2CC2O1 | 112.132 | 30.0007 | -0.6163 | 3 | 1 |
113,807 | 3.83174 | 0.84217 | 0.75467 | 1.7049 | 84.44 | -0.2229 | 0.0828 | 0.3057 | 1,574.185 | 0.192742 | -404.293981 | -404.283956 | -404.283012 | -404.329705 | 36.801 | CC1CN1C1CC1CO | CC1CN1C1CC1CO | true | CCC1CC1C1CC1C | C1CC1N1CC1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
48,432 | 3.60377 | 0.8062 | 0.72266 | 2.1748 | 82.73 | -0.2542 | -0.028 | 0.2262 | 1,568.4635 | 0.156403 | -385.858707 | -385.849009 | -385.848065 | -385.893876 | 35.293 | O=CC1(CCC#C)CC1 | C#CCCC1(C=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
127,272 | 3.35097 | 1.39136 | 0.98931 | 4.7089 | 75.25 | -0.2165 | -0.0416 | 0.1749 | 1,128.1381 | 0.113969 | -453.978518 | -453.970731 | -453.969787 | -454.011524 | 28.662 | CN1C=C(O)C(=O)C=N1 | Cn1cc(O)c(=O)cn1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]nc1 | 126.115 | 31.1428 | -0.5141 | 4 | 1 |
128,202 | 5.85908 | 0.89277 | 0.78027 | 4.7914 | 72.94 | -0.2216 | -0.0582 | 0.1635 | 1,393.4014 | 0.112158 | -453.945477 | -453.936936 | -453.935991 | -453.979227 | 29.925 | CNC1=CC(C=O)=NO1 | CNc1cc(C=O)no1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 126.115 | 31.4372 | 0.5288 | 4 | 1 |
20,142 | 5.29421 | 1.4055 | 1.26549 | 2.6139 | 64.31 | -0.2557 | 0.0785 | 0.3342 | 961.3747 | 0.130318 | -383.669609 | -383.662716 | -383.661772 | -383.701169 | 25.868 | C1OC1C1CC2OC12 | C1OC1C1CC2OC21 | false | C1CC1C1CC2CC21 | C1OC1C1CC2OC21 | 112.128 | 26.508 | 0.1725 | 2 | 0 |
14,135 | 4.50528 | 1.55365 | 1.34379 | 1.7389 | 72.78 | -0.2424 | 0.0255 | 0.2678 | 966.7874 | 0.153474 | -347.80529 | -347.797687 | -347.796743 | -347.837292 | 28.975 | CC1OC11CC=CC1 | CC1OC12CC=CC2 | false | CC1CC12CCCC2 | C1=CCC2(C1)CO2 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
109,966 | 2.31608 | 1.34356 | 0.96397 | 4.3691 | 79.18 | -0.2665 | 0.0194 | 0.2859 | 1,260.7854 | 0.170992 | -403.154568 | -403.145192 | -403.144248 | -403.188714 | 34.892 | CC1CC(C#N)C1CO | CC1CC(C#N)C1CO | true | CCC1CC(C)C1CC | C1CCC1 | 125.171 | 33.4598 | 0.77448 | 2 | 1 |
71,954 | 2.90973 | 1.8821 | 1.64744 | 0.4755 | 72.95 | -0.2404 | 0.084 | 0.3244 | 909.7462 | 0.161823 | -423.036292 | -423.029562 | -423.028618 | -423.066927 | 28.505 | CC12CC3CC(O1)C2O3 | CC12CC3CC(O1)C2O3 | true | CC12CC3CC(C1)C2C3 | C1C2CC3OC1C3O2 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
131,852 | 5.49169 | 0.75375 | 0.68406 | 3.0597 | 75.65 | -0.1843 | 0.0328 | 0.2171 | 1,597.5978 | 0.149729 | -435.263747 | -435.254904 | -435.25396 | -435.298335 | 32.162 | OCCNC1=CNN=C1 | OCCNc1cn[nH]c1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 127.147 | 34.1632 | -0.1861 | 3 | 3 |
127,323 | 3.29643 | 1.74302 | 1.1486 | 3.7406 | 73.63 | -0.2133 | 0.0019 | 0.2152 | 1,000.4651 | 0.114879 | -416.807058 | -416.799854 | -416.79891 | -416.839107 | 26.915 | CN1C=CC2=C1ON=C2 | Cn1ccc2cnoc21 | false | CC1CCC2CCCC12 | c1cc2cnoc2[nH]1 | 122.127 | 32.98 | 1.1663 | 3 | 0 |
48,374 | 2.61071 | 1.25929 | 0.99232 | 2.9218 | 77.62 | -0.251 | -0.0384 | 0.2125 | 1,178.5454 | 0.097066 | -399.452291 | -399.443317 | -399.442373 | -399.486127 | 32.578 | O=CC1(NC1C#C)C#C | C#CC1NC1(C#C)C=O | false | CCC1CC1(CC)CC | C1CN1 | 119.123 | 33.3847 | -0.8377 | 2 | 1 |
24,941 | 4.97033 | 1.29952 | 1.03677 | 2.483 | 69.03 | -0.197 | 0.0014 | 0.1985 | 1,056.9541 | 0.102712 | -436.740991 | -436.733957 | -436.733012 | -436.772855 | 26.616 | O=C1CC2=C(N1)OC=C2 | O=C1Cc2ccoc2N1 | false | CC1CC2CCCC2C1 | O=C1Cc2ccoc2N1 | 123.111 | 31.0417 | 0.7742 | 2 | 1 |
65,412 | 3.72618 | 0.85788 | 0.7764 | 1.1637 | 86.25 | -0.2398 | 0.0311 | 0.2709 | 1,487.8207 | 0.144203 | -364.72119 | -364.711275 | -364.71033 | -364.756182 | 36.592 | CC1(NC1CC#C)C#C | C#CCC1NC1(C)C#C | false | CCCC1CC1(C)CC | C1CN1 | 119.167 | 37.6117 | 0.3734 | 1 | 1 |
24,937 | 4.931 | 1.2782 | 1.0215 | 3.9837 | 72.88 | -0.1857 | 0.0144 | 0.2001 | 1,083.5746 | 0.115677 | -416.875764 | -416.868619 | -416.867675 | -416.907366 | 27.78 | O=C1CC2=C(N1)C=CN2 | O=C1Cc2[nH]ccc2N1 | false | CC1CC2CCCC2C1 | O=C1Cc2[nH]ccc2N1 | 122.127 | 33.1264 | 0.5093 | 1 | 2 |
82,346 | 2.31886 | 1.6822 | 1.33359 | 2.534 | 74.59 | -0.2441 | 0.0228 | 0.267 | 1,020.307 | 0.150462 | -398.116035 | -398.108057 | -398.107113 | -398.148414 | 30.876 | NC1C2CN2CC1C#N | N#CC1CN2CC2C1N | false | CCC1CC2CC2C1C | C1CC2CN2C1 | 123.159 | 32.4394 | -0.84872 | 3 | 1 |
14,074 | 3.79391 | 1.64064 | 1.36595 | 1.6546 | 67.31 | -0.2551 | 0.0135 | 0.2686 | 936.3117 | 0.130958 | -379.89532 | -379.887776 | -379.886832 | -379.927151 | 27.916 | CC1NC11COC1=N | CC1NC12COC2=N | false | CC1CCC12CC2C | N=C1OCC12CN2 | 112.132 | 29.0074 | -0.27563 | 3 | 2 |
42,288 | 3.04317 | 1.30525 | 0.92625 | 3.358 | 75.97 | -0.2647 | -0.0681 | 0.1966 | 1,183.0367 | 0.113001 | -412.989898 | -412.981422 | -412.980478 | -413.02462 | 29.874 | N=C(C#N)N1CCC1=N | N#CC(=N)N1CCC1=N | false | CCC(C)C1CCC1C | N=C1CCN1 | 122.131 | 32.3894 | 0.17022 | 3 | 2 |
91,063 | 3.99274 | 1.25119 | 1.16292 | 2.12 | 77.97 | -0.2323 | 0.0025 | 0.2348 | 1,091.6375 | 0.14865 | -401.872391 | -401.864948 | -401.864004 | -401.904162 | 29.841 | OC1CC2N3CC3C2=C1 | OC1C=C2C(C1)N1CC21 | false | CC1CC2C(C1)C1CC21 | C1=C2C(CC1)N1CC21 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
127,739 | 2.4203 | 1.73729 | 1.01841 | 2.2328 | 73.87 | -0.2219 | -0.0611 | 0.1608 | 1,096.2676 | 0.113274 | -450.143517 | -450.135151 | -450.134207 | -450.176411 | 30.227 | CN1N=NC(N)=C1C=O | Cn1nnc(N)c1C=O | false | CCC1C(C)CCC1C | c1c[nH]nn1 | 126.119 | 30.8029 | -0.7902 | 5 | 1 |
61,926 | 2.35148 | 1.07295 | 0.86331 | 3.2777 | 79.41 | -0.2794 | 0.0133 | 0.2926 | 1,410.7188 | 0.1692 | -403.138817 | -403.128935 | -403.127991 | -403.175022 | 35.349 | CC(OCC#N)C1CC1 | CC(OCC#N)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
118,210 | 4.33171 | 0.67894 | 0.64507 | 3.7846 | 77.22 | -0.2371 | -0.0055 | 0.2315 | 1,801.7984 | 0.178799 | -461.372549 | -461.361484 | -461.36054 | -461.410004 | 38.248 | COCC(O)CC(C)=O | COCC(O)CC(C)=O | true | CCCC(C)CC(C)C | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
45,961 | 3.12041 | 1.55408 | 1.18805 | 2.03 | 68.05 | -0.2559 | -0.0462 | 0.2097 | 1,003.5188 | 0.113299 | -453.933411 | -453.926037 | -453.925093 | -453.965825 | 27.656 | N=C1OCC(=O)C2CN12 | N=C1OCC(=O)C2CN12 | true | CC1CCC(C)C2CC12 | N=C1OCC(=O)C2CN12 | 126.115 | 29.1797 | -0.79533 | 3 | 1 |
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