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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
45,032 | 2.70878 | 1.62293 | 1.12907 | 3.1115 | 69.47 | -0.2517 | -0.0325 | 0.2192 | 1,041.9819 | 0.124859 | -437.915514 | -437.908027 | -437.907083 | -437.947999 | 28.45 | O=C1CC2CN2C(=O)C1 | O=C1CC(=O)N2CC2C1 | false | CC1CC(C)C2CC2C1 | O=C1CC(=O)N2CC2C1 | 125.127 | 29.742 | -0.4399 | 2 | 0 |
52,472 | 4.33452 | 0.55319 | 0.50351 | 0.7834 | 103.17 | -0.2316 | -0.0069 | 0.2247 | 2,176.0556 | 0.132151 | -347.480194 | -347.469487 | -347.468542 | -347.518923 | 36.692 | CC#CC#CC(C)C#C | C#CC(C)C#CC#CC | false | CCCCCC(C)CC | 116.163 | 39.223 | 1.2824 | 0 | 0 | |
82,126 | 3.40163 | 1.1598 | 1.00177 | 3.2808 | 76.86 | -0.24 | 0.0625 | 0.3026 | 1,204.9097 | 0.147135 | -401.862859 | -401.854333 | -401.853389 | -401.896365 | 32.731 | OC1C2NC2C1CC#C | C#CCC1C(O)C2NC12 | false | CCCC1C(C)C2CC12 | C1CC2NC12 | 123.155 | 33.6585 | -0.6592 | 2 | 2 |
10,296 | 2.10348 | 1.72104 | 1.21222 | 1.3248 | 76.52 | -0.2607 | 0.0532 | 0.3139 | 1,107.517 | 0.173959 | -348.972911 | -348.962814 | -348.96187 | -349.0076 | 36.563 | CC(C)C(CO)C#C | C#CC(CO)C(C)C | false | CCC(CC)C(C)C | 112.172 | 34.2468 | 0.8841 | 1 | 1 | |
90,254 | 3.39493 | 1.46093 | 1.21356 | 1.5885 | 81.88 | -0.2307 | 0.0659 | 0.2966 | 1,102.3903 | 0.183278 | -387.045725 | -387.037726 | -387.036781 | -387.078109 | 31.866 | CC1CC23CCC2OC13 | CC1CC23CCC2OC13 | true | CC1CC23CCC2CC13 | C1CC23CCC2OC13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
20,892 | 5.47514 | 1.28065 | 1.13841 | 2.4216 | 72.15 | -0.19 | 0.0308 | 0.2208 | 1,080.5778 | 0.143919 | -360.060761 | -360.052603 | -360.051658 | -360.093923 | 29.56 | CCN1C=C(N)C=N1 | CCn1cc(N)cn1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 111.148 | 32.3134 | 0.4852 | 3 | 1 |
24,340 | 3.70923 | 1.60503 | 1.14018 | 1.9583 | 80.07 | -0.1876 | 0.0019 | 0.1895 | 1,017.4208 | 0.127687 | -400.786132 | -400.779247 | -400.778303 | -400.817223 | 27.65 | C1OC2=CNC=C2C=C1 | C1=Cc2c[nH]cc2OC1 | false | C1CCC2CCCC2C1 | C1=Cc2c[nH]cc2OC1 | 121.139 | 35.3217 | 1.4203 | 1 | 1 |
54,618 | 4.16804 | 1.04621 | 0.84121 | 10.7744 | 93.67 | -0.1408 | -0.0577 | 0.083 | 1,294.9977 | 0.124985 | -434.065807 | -434.057134 | -434.05619 | -434.098987 | 33.155 | NC(=[NH2+])C1=CC(=O)[CH-]N1 | NC(=[NH2+])c1cc(=O)[cH-][nH]1 | false | CC1CCC(C(C)C)C1 | O=c1cc[nH][cH-]1 | 125.131 | 32.8775 | -2.4418 | 1 | 3 |
39,546 | 3.21204 | 1.98948 | 1.58025 | 0.3293 | 82.1 | -0.2293 | 0.0254 | 0.2547 | 894.6927 | 0.163259 | -348.718819 | -348.712703 | -348.711759 | -348.748868 | 26.895 | C1C=CC2C3C4C3C2C14 | C1=CC2C3C(C1)C1C2C31 | false | C1CC2C3C(C1)C1C2C31 | C1=CC2C3C(C1)C1C2C31 | 118.179 | 34.697 | 1.6843 | 0 | 0 |
15,951 | 2.99649 | 1.90724 | 1.35001 | 0.659 | 78.08 | -0.253 | 0.0462 | 0.2992 | 955.4004 | 0.153112 | -310.611034 | -310.603193 | -310.602249 | -310.643084 | 30.38 | C#CC1CCC11CC1 | C#CC1CCC12CC2 | false | CCC1CCC12CC2 | C1CC2(C1)CC2 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
115,514 | 4.84377 | 0.87785 | 0.81622 | 1.0954 | 76.03 | -0.2498 | 0.088 | 0.3378 | 1,481.2158 | 0.181697 | -461.353404 | -461.343776 | -461.342832 | -461.388841 | 34.412 | COC1COC(C1)OC | COC1COC(OC)C1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 132.159 | 32.163 | 0.3942 | 3 | 0 |
80,167 | 2.2216 | 1.65234 | 1.39133 | 1.9479 | 77.79 | -0.2218 | -0.0211 | 0.2007 | 1,057.4576 | 0.170792 | -403.15406 | -403.145382 | -403.144437 | -403.187057 | 33.271 | CC1C2C(C)C(=O)CN12 | CC1C(=O)CN2C(C)C12 | false | CC1CC2C(C)C2C1C | O=C1CC2CN2C1 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
10,541 | 2.994 | 1.43281 | 1.10306 | 4.6583 | 73.24 | -0.2361 | 0.0311 | 0.2672 | 1,128.6584 | 0.153206 | -343.975549 | -343.966781 | -343.965837 | -344.009155 | 31.834 | CCNC1(CC1)C#N | CCNC1(C#N)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 110.16 | 31.2547 | 0.65208 | 2 | 1 |
81,215 | 3.00973 | 1.5969 | 1.44759 | 1.9766 | 80.3 | -0.2319 | 0.0046 | 0.2365 | 996.579 | 0.159644 | -385.799936 | -385.792657 | -385.791713 | -385.831116 | 30.16 | CC1C2OC11CC=CC21 | CC1C2OC13CC=CC23 | false | CC1C2CC13CCCC23 | C1=CC2C3CC2(C1)O3 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
97,565 | 2.94781 | 0.74829 | 0.67251 | 3.0132 | 88.47 | -0.2328 | -0.0125 | 0.2203 | 1,776.1973 | 0.178737 | -387.095961 | -387.084595 | -387.08365 | -387.134539 | 39.09 | CCC#CC(C)C(C)=O | CCC#CC(C)C(C)=O | true | CCCCC(C)C(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
47,759 | 2.12785 | 1.76148 | 1.23176 | 2.078 | 71.71 | -0.2653 | 0.0003 | 0.2656 | 1,043.2013 | 0.124737 | -437.852815 | -437.844772 | -437.843828 | -437.885675 | 30.065 | N=C1OCOCC1C#C | C#CC1COCOC1=N | false | CCC1CCCCC1C | N=C1CCOCO1 | 125.127 | 31.9537 | 0.21737 | 3 | 1 |
91,865 | 3.34162 | 1.24088 | 1.12444 | 2.4109 | 68.87 | -0.2641 | -0.0442 | 0.2199 | 1,107.4197 | 0.135653 | -458.968454 | -458.960624 | -458.959679 | -459.000807 | 30.221 | OC1CC2OC2(C1)C=O | O=CC12CC(O)CC1O2 | false | CCC12CC(C)CC1C2 | C1CC2OC2C1 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
2,302 | 5.43273 | 1.3998 | 1.21945 | 0.1951 | 74.15 | -0.2247 | 0.0573 | 0.282 | 1,027.7749 | 0.146878 | -272.554773 | -272.546341 | -272.545397 | -272.588942 | 29.255 | CC#CC1CC1C | CC#CC1CC1C | true | CCCC1CC1C | C1CC1 | 94.157 | 30.721 | 1.6657 | 0 | 0 |
103,327 | 2.13567 | 1.90211 | 1.20658 | 2.832 | 71.13 | -0.2429 | 0.0459 | 0.2888 | 1,058.407 | 0.157802 | -460.074516 | -460.065793 | -460.064849 | -460.10736 | 33.969 | CC1(CO)C2OC1C2O | CC1(CO)C2OC1C2O | true | CCC1(C)C2CC1C2C | C1C2CC1O2 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
70,906 | 2.56241 | 1.69579 | 1.2724 | 1.2074 | 81.39 | -0.2415 | 0.0822 | 0.3237 | 1,070.8917 | 0.183378 | -387.078945 | -387.070843 | -387.069898 | -387.110767 | 33.393 | CC12CC3(O)C(CC1)C23 | CC12CCC3C1C3(O)C2 | false | CC12CCC3C1C3(C)C2 | C1CC2C3CC1C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
125,468 | 5.50312 | 1.3208 | 1.07226 | 4.0832 | 67.25 | -0.2445 | -0.0408 | 0.2036 | 1,039.6634 | 0.090753 | -452.741657 | -452.73494 | -452.733996 | -452.773139 | 24.783 | CC1=NC2=C(O1)C=NO2 | Cc1nc2oncc2o1 | false | CC1CC2CCCC2C1 | c1nc2oncc2o1 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
130,402 | 2.38257 | 1.46703 | 0.9254 | 7.1742 | 70.48 | -0.2687 | -0.0292 | 0.2396 | 1,176.3601 | 0.103748 | -429.055399 | -429.047513 | -429.046569 | -429.088466 | 28.171 | [NH3+]CC1=C([N-]N=N1)C#N | N#Cc1[n-]nnc1C[NH3+] | false | CCC1CCCC1CC | c1c[n-]nn1 | 123.119 | 26.6591 | -1.95262 | 3 | 1 |
18,431 | 5.24217 | 1.41519 | 1.19815 | 4.1348 | 61.4 | -0.2528 | -0.035 | 0.2177 | 941.9238 | 0.094277 | -398.579879 | -398.573009 | -398.572065 | -398.611347 | 24.801 | O=CN1C2CC(=O)C12 | O=CN1C2CC(=O)C21 | false | CCC1C2CC(C)C12 | O=C1CC2NC12 | 111.1 | 25.103 | -0.8316 | 2 | 0 |
61,744 | 2.11355 | 1.36547 | 0.86138 | 2.0801 | 69.75 | -0.2781 | -0.0787 | 0.1994 | 1,269.261 | 0.10786 | -457.758818 | -457.749009 | -457.748064 | -457.795391 | 33.181 | CC(OC=O)C(=O)C#C | C#CC(=O)C(C)OC=O | false | CCCC(C)C(C)CC | 126.111 | 30.451 | -0.2498 | 3 | 0 | |
35,877 | 2.14674 | 1.5391 | 1.0963 | 0.9879 | 85.77 | -0.2524 | 0.0449 | 0.2972 | 1,172.0534 | 0.158562 | -348.702073 | -348.692958 | -348.692014 | -348.736181 | 34.434 | C#CC1CCCC1C#C | C#CC1CCCC1C#C | true | CCC1CCCC1CC | C1CCCC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
108,950 | 2.92911 | 1.30956 | 1.16195 | 1.2056 | 79.24 | -0.2324 | 0.022 | 0.2545 | 1,174.6777 | 0.171101 | -403.160453 | -403.151572 | -403.150628 | -403.194569 | 32.932 | CCC1=NC2C(C)C2O1 | CCC1=NC2C(C)C2O1 | true | CCC1CC2C(C)C2C1 | C1=NC2CC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
118,296 | 2.0152 | 1.0413 | 0.78916 | 4.7052 | 76.96 | -0.2645 | 0.0163 | 0.2808 | 1,533.4188 | 0.179198 | -461.383766 | -461.372936 | -461.371992 | -461.421082 | 37.226 | CCOC(C)COC=O | CCOC(C)COC=O | true | CCCCC(C)CCC | 132.159 | 33.104 | 0.5844 | 3 | 0 | |
57,204 | 2.19883 | 1.35103 | 1.14682 | 2.5182 | 78.54 | -0.2406 | -0.0132 | 0.2274 | 1,213.6134 | 0.178738 | -424.236745 | -424.226319 | -424.225375 | -424.272209 | 37.832 | CC(C(C)=O)C1(C)CO1 | CC(=O)C(C)C1(C)CO1 | false | CC(C)C(C)C1(C)CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
36,370 | 4.32629 | 0.81273 | 0.74939 | 5.2632 | 82.01 | -0.2504 | 0.0429 | 0.2933 | 1,522.6713 | 0.159232 | -382.038079 | -382.029211 | -382.028267 | -382.072624 | 32.551 | N#CCC1CC1N1CC1 | N#CCC1CC1N1CC1 | true | CCCC1CC1C1CC1 | C1CC1N1CC1 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
132,981 | 3.34291 | 1.38365 | 0.98455 | 4.2733 | 72.86 | -0.215 | -0.0434 | 0.1716 | 1,113.0483 | 0.114033 | -458.141709 | -458.13413 | -458.133186 | -458.173962 | 28.47 | CN1C=CC(F)=NC1=N | Cn1ccc(F)nc1=N | false | CC1CCC(C)C(C)C1 | N=c1nccc[nH]1 | 127.122 | 29.0207 | 0.03867 | 3 | 1 |
11,855 | 5.14693 | 1.19728 | 1.12257 | 1.4924 | 75.99 | -0.2228 | 0.0835 | 0.3063 | 1,157.9504 | 0.176172 | -348.980273 | -348.971924 | -348.97098 | -349.013419 | 31.52 | CCC1CC2(CC2)O1 | CCC1CC2(CC2)O1 | true | CCC1CC2(CC2)C1 | C1CC2(CC2)O1 | 112.172 | 31.746 | 1.7179 | 1 | 0 |
13,441 | 3.51626 | 1.32766 | 1.17881 | 3.671 | 66.89 | -0.232 | 0.0328 | 0.2648 | 1,061.8754 | 0.141219 | -401.002699 | -400.993945 | -400.993001 | -401.036623 | 31.118 | CC1C(O)C1NC=O | CC1C(O)C1NC=O | true | CCCC1C(C)C1C | C1CC1 | 115.132 | 28.1585 | -0.8884 | 2 | 2 |
49,918 | 3.28182 | 1.10382 | 0.94624 | 4.5696 | 66.84 | -0.2663 | -0.0592 | 0.2071 | 1,201.4 | 0.099284 | -473.865407 | -473.857015 | -473.856071 | -473.899517 | 28.512 | O=CC1CN(C=O)C1=O | O=CC1CN(C=O)C1=O | true | CCC1CC(CC)C1C | O=C1CCN1 | 127.099 | 27.331 | -1.1999 | 3 | 0 |
75,477 | 2.88881 | 1.15021 | 0.86842 | 5.717 | 79.24 | -0.2461 | 0.0027 | 0.2488 | 1,315.5335 | 0.147074 | -401.97437 | -401.965381 | -401.964437 | -402.008844 | 32.153 | CC1=CCOC1CC#N | CC1=CCOC1CC#N | true | CCCC1CCCC1C | C1=CCOC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
880 | 7.27394 | 2.15911 | 1.66492 | 1.5885 | 47.59 | -0.1858 | 0.0621 | 0.2479 | 671.6545 | 0.079713 | -376.605347 | -376.599148 | -376.598203 | -376.635026 | 22.992 | OC1=CN=C(O)N1 | Oc1cnc(O)[nH]1 | false | CC1CCC(C)C1 | c1c[nH]cn1 | 100.077 | 21.9173 | -0.1791 | 3 | 3 |
78,042 | 2.93241 | 1.23801 | 1.11579 | 2.7426 | 69.89 | -0.2401 | -0.0203 | 0.2198 | 1,137.3779 | 0.133241 | -458.938905 | -458.930005 | -458.929061 | -458.972156 | 33.677 | CC1(O)C2C1C(=O)C2O | CC1(O)C2C(=O)C(O)C21 | false | CC1C(C)C2C1C2(C)C | O=C1CC2CC12 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
60,610 | 2.5509 | 1.08924 | 0.92137 | 2.581 | 83.42 | -0.2323 | -0.0046 | 0.2276 | 1,391.1487 | 0.191796 | -404.353613 | -404.342996 | -404.342052 | -404.38969 | 38.261 | CC(C1NC1C)C(C)=O | CC(=O)C(C)C1NC1C | false | CC(C)C(C)C1CC1C | C1CN1 | 127.187 | 36.2307 | 0.5718 | 2 | 1 |
121,982 | 2.25228 | 0.76593 | 0.61896 | 3.6072 | 87.74 | -0.2477 | 0.0347 | 0.2824 | 1,908.5904 | 0.215597 | -405.593094 | -405.581646 | -405.580702 | -405.631779 | 40.133 | CCCCC(C)NC=O | CCCCC(C)NC=O | true | CCCCC(C)CCC | 129.203 | 38.1867 | 1.3111 | 1 | 1 | |
65,860 | 3.61484 | 1.11832 | 1.09197 | 2.168 | 62.33 | -0.288 | -0.0117 | 0.2763 | 1,105.7694 | 0.100449 | -473.869958 | -473.861968 | -473.861024 | -473.902745 | 29.244 | OC1(COC(=O)C1)C#N | N#CC1(O)COC(=O)C1 | false | CCC1(C)CCC(C)C1 | O=C1CCCO1 | 127.099 | 26.1388 | -0.81202 | 4 | 1 |
101,447 | 2.21318 | 1.33711 | 1.07309 | 2.34 | 81.72 | -0.2419 | 0.0704 | 0.3123 | 1,275.291 | 0.204762 | -425.408899 | -425.398824 | -425.39788 | -425.443861 | 37.612 | COC(C)C1CCC1O | COC(C)C1CCC1O | true | CCC(C)C1CCC1C | C1CCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
78,603 | 3.05404 | 1.37497 | 1.12706 | 1.4002 | 75.39 | -0.2455 | 0.0627 | 0.3082 | 1,131.0164 | 0.158144 | -422.949565 | -422.94116 | -422.940216 | -422.981968 | 33.168 | CC1C2C3C(O)C2(O)C13 | CC1C2C3C(O)C2(O)C13 | true | CC1C2C3C(C)C2(C)C13 | C1C2C3CC2C13 | 126.155 | 30.5906 | -0.3961 | 2 | 2 |
78,822 | 3.53645 | 1.29257 | 1.12159 | 4.4179 | 79.53 | -0.2698 | 0.0376 | 0.3074 | 1,116.834 | 0.148762 | -364.77873 | -364.77111 | -364.770166 | -364.810757 | 29.852 | CC1C2C3C2C1C3C#N | CC1C2C(C#N)C3C1C23 | false | CCC1C2C(C)C3C1C23 | C1C2CC3C1C23 | 119.167 | 32.227 | 1.26788 | 1 | 0 |
51,504 | 3.4945 | 1.05157 | 0.83908 | 2.929 | 62.97 | -0.2605 | -0.044 | 0.2165 | 1,265.6556 | 0.099993 | -473.872278 | -473.864258 | -473.863314 | -473.906539 | 27.56 | O=CCC1N=COC1=O | O=CCC1N=COC1=O | true | CCCC1CCCC1C | O=C1CN=CO1 | 127.099 | 29.053 | -0.4709 | 4 | 0 |
86,093 | 2.41498 | 1.2931 | 0.97752 | 0.9407 | 90.81 | -0.2345 | 0.0221 | 0.2566 | 1,306.3777 | 0.18115 | -349.94646 | -349.936862 | -349.935918 | -349.980595 | 36.519 | CC1CC(C)=CC1C#C | C#CC1C=C(C)CC1C | false | CCC1CC(C)CC1C | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
23,158 | 2.12912 | 1.34908 | 0.87215 | 4.5062 | 74.95 | -0.2478 | -0.0193 | 0.2284 | 1,286.7372 | 0.122576 | -433.998886 | -433.989864 | -433.98892 | -434.032973 | 32.206 | CN1CC(=NO)C1C#N | CN1CC(=NO)C1C#N | true | CCC1CC(C)C1CC | N=C1CNC1 | 125.131 | 31.2525 | -0.34582 | 4 | 1 |
19,422 | 4.18043 | 2.0034 | 1.62785 | 1.9209 | 70.18 | -0.2375 | 0.0028 | 0.2402 | 810.4823 | 0.131718 | -346.577786 | -346.571504 | -346.57056 | -346.607913 | 25.512 | C1OC11C=CC2CC12 | C1=CC2(CO2)C2CC12 | false | C1CC2(CC2)C2CC12 | C1=CC2(CO2)C2CC12 | 108.14 | 29.42 | 0.9613 | 1 | 0 |
6,712 | 4.39204 | 0.90385 | 0.89224 | 3.8645 | 65.93 | -0.2737 | 0.0015 | 0.2752 | 1,331.993 | 0.140057 | -400.996221 | -400.986958 | -400.986014 | -401.031049 | 31.936 | CC(O)COCC#N | CC(O)COCC#N | true | CCCCCC(C)C | 115.132 | 28.1128 | -0.09262 | 3 | 1 | |
96,382 | 2.3988 | 1.58086 | 1.26142 | 1.7875 | 77.74 | -0.2447 | 0.0797 | 0.3244 | 1,094.2306 | 0.184331 | -424.219614 | -424.211404 | -424.21046 | -424.251953 | 33.077 | OC1COCCC11CC1 | OC1COCCC12CC2 | false | CC1CCCCC12CC2 | C1CC2(CCO1)CC2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
3,255 | 6.19385 | 2.36333 | 2.12748 | 1.5242 | 57.35 | -0.2358 | 0.0702 | 0.3059 | 639.4105 | 0.113992 | -324.497693 | -324.491951 | -324.491007 | -324.527017 | 22.394 | C1OC11CC2NC12 | C1OC12CC1NC12 | false | C1C2CC3(CC3)C12 | C1OC12CC1NC12 | 97.117 | 24.0117 | -0.5005 | 2 | 1 |
62,318 | 3.84081 | 1.27461 | 1.11522 | 4.3721 | 79.87 | -0.2338 | 0.021 | 0.2548 | 1,110.6945 | 0.147647 | -364.744547 | -364.736536 | -364.735592 | -364.776959 | 31.372 | CC1(C#N)C2C3CC3C12 | CC1(C#N)C2C3CC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1CC21 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
22,268 | 2.6477 | 1.07347 | 0.91949 | 0.4895 | 86.22 | -0.2347 | 0.0161 | 0.2508 | 1,400.3042 | 0.190918 | -404.308093 | -404.297297 | -404.296353 | -404.343959 | 39.622 | CC1CC1(C)C(C)=NO | CC(=NO)C1(C)CC1C | false | CCC(C)C1(C)CC1C | C1CC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
131,738 | 1.9606 | 1.69566 | 0.94507 | 3.6947 | 69.76 | -0.2451 | -0.0432 | 0.2019 | 1,167.8656 | 0.113943 | -453.972004 | -453.963823 | -453.962879 | -454.005377 | 29.264 | OCC1=NNC=C1C=O | O=Cc1c[nH]nc1CO | false | CCC1CCCC1CC | c1cn[nH]c1 | 126.115 | 29.898 | -0.2855 | 3 | 2 |
47,191 | 2.5323 | 1.6487 | 1.14915 | 2.8293 | 69.15 | -0.2601 | -0.0696 | 0.1905 | 1,034.2691 | 0.112571 | -457.805863 | -457.798197 | -457.797253 | -457.838717 | 28.227 | O=C1CC(=O)C=CCO1 | O=C1C=CCOC(=O)C1 | false | CC1CCCCC(C)C1 | O=C1C=CCOC(=O)C1 | 126.111 | 29.723 | 0.0586 | 3 | 0 |
30,747 | 2.93084 | 1.27078 | 0.94324 | 1.9672 | 75.8 | -0.1791 | 0.0546 | 0.2337 | 1,242.9369 | 0.145917 | -439.104714 | -439.094727 | -439.093783 | -439.139734 | 35.363 | COC1=C(C)C(O)=CN1 | COc1[nH]cc(O)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 127.143 | 33.7465 | 1.03732 | 2 | 2 |
26,963 | 3.28959 | 1.41627 | 1.05622 | 1.3107 | 68.25 | -0.1998 | 0.0151 | 0.215 | 1,080.5642 | 0.11395 | -453.948692 | -453.941101 | -453.940157 | -453.981132 | 28.4 | NC1=C(N=CO1)C1CO1 | Nc1ocnc1C1CO1 | false | CC1CCCC1C1CC1 | c1nc(C2CO2)co1 | 126.115 | 29.6084 | 0.3281 | 4 | 1 |
115,651 | 2.57453 | 1.3364 | 1.04686 | 1.9981 | 79.2 | -0.2397 | 0.0706 | 0.3103 | 1,240.2961 | 0.181735 | -424.18754 | -424.178464 | -424.17752 | -424.221919 | 33.565 | COC1COC11CCC1 | COC1COC12CCC2 | false | CCC1CCC12CCC2 | C1CC2(C1)CCO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
92,629 | 2.61928 | 1.61948 | 1.55335 | 1.2958 | 70.36 | -0.2408 | 0.0839 | 0.3247 | 980.178 | 0.160888 | -460.175337 | -460.167671 | -460.166727 | -460.207765 | 29.594 | CC1OC2COCC2O1 | CC1OC2COCC2O1 | true | CC1CC2CCCC2C1 | C1OC2COCC2O1 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
41,016 | 3.12628 | 1.99006 | 1.48302 | 1.1915 | 75.46 | -0.2358 | 0.0696 | 0.3054 | 902.9428 | 0.15014 | -401.830699 | -401.824415 | -401.823471 | -401.860993 | 26.762 | C1OC23C1CN1C2CC31 | C1OC23C1CN1C2CC13 | false | C1CC23C1CC1C2CC13 | C1OC23C1CN1C2CC13 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
127,889 | 2.43717 | 1.65224 | 0.99672 | 4.4429 | 84.02 | -0.2109 | -0.0496 | 0.1613 | 1,165.4957 | 0.135697 | -414.166642 | -414.15773 | -414.156786 | -414.201443 | 31.826 | CN=C1N=NNC=C1C | CN=c1nn[nH]cc1C | false | CCC1CCCCC1C | N=c1cc[nH]nn1 | 124.147 | 32.6067 | -0.35638 | 3 | 1 |
79,780 | 2.96669 | 2.10599 | 1.84434 | 3.1887 | 68.78 | -0.2252 | 0.0362 | 0.2614 | 811.6392 | 0.140108 | -417.901391 | -417.895642 | -417.894698 | -417.931182 | 25.209 | OC1C2C3NC4C1N2C34 | OC1C2C3NC4C1N2C34 | true | CC1C2C3CC4C1C2C34 | C1C2C3NC4C1N2C34 | 124.143 | 29.9215 | -1.8637 | 3 | 2 |
35,927 | 3.20017 | 1.43031 | 1.10971 | 4.0661 | 68.54 | -0.2721 | 0.0089 | 0.281 | 1,059.4608 | 0.125742 | -437.870838 | -437.863453 | -437.862508 | -437.902942 | 28.105 | N#CC1OCOC2CC12 | N#CC1OCOC2CC12 | true | CCC1CCCC2CC12 | C1OCC2CC2O1 | 125.127 | 28.333 | 0.27138 | 3 | 0 |
52,602 | 2.03664 | 0.87501 | 0.71162 | 0.2717 | 97.08 | -0.2367 | 0.0458 | 0.2825 | 1,753.227 | 0.177805 | -349.915986 | -349.903901 | -349.902957 | -349.956113 | 40.97 | CC#CC(C)(C)C#CC | CC#CC(C)(C)C#CC | true | CCCC(C)(C)CCC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
50,854 | 2.88835 | 0.93808 | 0.75929 | 2.6422 | 77.96 | -0.2518 | -0.0142 | 0.2375 | 1,498.0915 | 0.148047 | -435.270203 | -435.261163 | -435.260218 | -435.305064 | 32.275 | N=CNC(=O)CN1CC1 | N=CNC(=O)CN1CC1 | true | CCCC(C)CC1CC1 | C1CN1 | 127.147 | 33.3664 | -0.97473 | 3 | 2 |
15,153 | 9.1221 | 0.6596 | 0.64721 | 1.7941 | 77.58 | -0.2428 | 0.0623 | 0.3051 | 1,738.8758 | 0.151689 | -347.761059 | -347.751637 | -347.750693 | -347.797319 | 31.762 | CC#CCCC1CO1 | CC#CCCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 110.156 | 32.424 | 1.1887 | 1 | 0 |
105,647 | 2.01541 | 1.39697 | 1.26875 | 3.3886 | 79.95 | -0.2748 | 0.0225 | 0.2973 | 1,176.2952 | 0.169369 | -403.146778 | -403.137027 | -403.136082 | -403.181219 | 35.534 | COC1(CCC1C)C#N | COC1(C#N)CCC1C | false | CCC1(CC)CCC1C | C1CCC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
118,715 | 3.81211 | 0.86516 | 0.83077 | 1.2669 | 85.95 | -0.2482 | 0.0805 | 0.3287 | 1,503.8005 | 0.205355 | -388.256633 | -388.246948 | -388.246004 | -388.291111 | 36.84 | CC1(CCO)C2CCC12 | CC1(CCO)C2CCC21 | false | CCCC1(C)C2CCC21 | C1CC2CC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
109,835 | 2.1006 | 1.13658 | 0.8777 | 3.7711 | 80.46 | -0.2709 | 0.0032 | 0.2741 | 1,422.4895 | 0.180166 | -424.239601 | -424.22924 | -424.228296 | -424.275866 | 36.424 | CCC1C(C)C1OC=O | CCC1C(C)C1OC=O | true | CCCC1C(C)C1CC | C1CC1 | 128.171 | 33.882 | 1.2039 | 2 | 0 |
1,534 | 8.63777 | 1.19061 | 1.07073 | 4.7834 | 55.28 | -0.2453 | -0.011 | 0.2343 | 1,065.3302 | 0.121404 | -382.773457 | -382.764788 | -382.763844 | -382.807335 | 28.328 | COCC(=O)CO | COCC(=O)CO | true | CCCC(C)CC | 104.105 | 23.9688 | -0.8058 | 3 | 1 | |
128,778 | 4.44233 | 0.88026 | 0.84479 | 1.9959 | 79.05 | -0.2343 | 0.0217 | 0.256 | 1,449.2702 | 0.159734 | -419.225284 | -419.215899 | -419.214955 | -419.260427 | 33.19 | COCC1=CC(C)=NN1 | COCc1cc(C)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.159 | 34.0377 | 0.86452 | 2 | 1 |
48,181 | 5.24319 | 0.67346 | 0.63036 | 3.7392 | 67.28 | -0.2517 | -0.115 | 0.1367 | 1,658.2567 | 0.110118 | -453.952637 | -453.94309 | -453.942146 | -453.988859 | 31.781 | O=CC(=O)CNCC#N | N#CCNCC(=O)C=O | false | CCCCCC(C)CC | 126.115 | 29.5537 | -1.13242 | 4 | 1 | |
1,520 | 7.06321 | 1.36106 | 1.27189 | 2.2518 | 58.55 | -0.2487 | 0.0639 | 0.3125 | 985.298 | 0.135762 | -362.960595 | -362.951948 | -362.951004 | -362.994963 | 28.628 | CCNC(=O)OC | CCNC(=O)OC | true | CCCC(C)CC | 103.121 | 26.0817 | 0.3623 | 2 | 1 | |
16,113 | 4.67121 | 1.65473 | 1.45077 | 1.2625 | 67.6 | -0.251 | 0.0329 | 0.2839 | 867.8527 | 0.119742 | -362.602876 | -362.596045 | -362.595101 | -362.633672 | 26.461 | C#CC12COCC1N2 | C#CC12COCC1N2 | true | CCC12CCCC1C2 | C1OCC2NC12 | 109.128 | 29.3067 | -0.6396 | 2 | 1 |
28,586 | 4.75218 | 1.01581 | 0.87929 | 0.7545 | 81.72 | -0.1673 | 0.0578 | 0.2251 | 1,320.4149 | 0.14946 | -398.123912 | -398.115413 | -398.114469 | -398.15737 | 32.144 | NC1=CC=C(N1)N1CC1 | Nc1ccc(N2CC2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(N2CC2)c1 | 123.159 | 37.4181 | 0.4169 | 2 | 2 |
119,614 | 4.11004 | 0.95995 | 0.88611 | 2.1293 | 78.67 | -0.2261 | 0.0887 | 0.3148 | 1,401.6762 | 0.182089 | -424.205615 | -424.196651 | -424.195707 | -424.239637 | 33.801 | CCOC12CC1OCC2 | CCOC12CCOC1C2 | false | CCCC12CCCC1C2 | C1CC2CC2O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
60,896 | 2.56004 | 1.29079 | 1.04307 | 2.3924 | 82.76 | -0.2473 | -0.025 | 0.2223 | 1,240.4328 | 0.181208 | -387.073261 | -387.063971 | -387.063027 | -387.108123 | 34.455 | CC(C=O)C12CC1CC2 | CC(C=O)C12CCC1C2 | false | CCC(C)C12CCC1C2 | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
63,616 | 2.57913 | 1.12991 | 0.95767 | 1.904 | 79.3 | -0.2458 | -0.0899 | 0.1559 | 1,308.6144 | 0.156141 | -423.046259 | -423.036548 | -423.035604 | -423.081013 | 35.286 | CC1(C)CC1C(=O)C=O | CC1(C)CC1C(=O)C=O | true | CCC(C)C1CC1(C)C | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
112,814 | 2.44561 | 1.12682 | 0.8608 | 1.3063 | 82.44 | -0.2393 | 0.0688 | 0.3081 | 1,446.8211 | 0.204443 | -425.408468 | -425.398177 | -425.397232 | -425.443963 | 37.897 | CCC1CC(O)C1OC | CCC1CC(O)C1OC | true | CCC1CC(C)C1CC | C1CCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
22,763 | 1.99836 | 1.48731 | 0.99012 | 1.2697 | 78.74 | -0.2392 | -0.004 | 0.2353 | 1,225.485 | 0.133362 | -417.900089 | -417.890686 | -417.889742 | -417.934478 | 34.562 | CC1NC(C#C)C1=NO | C#CC1NC(C)C1=NO | false | CCC1CC(C)C1CC | N=C1CNC1 | 124.143 | 34.4402 | -0.1899 | 3 | 2 |
44,762 | 2.74153 | 1.70923 | 1.253 | 2.8101 | 72.08 | -0.2359 | -0.0254 | 0.2105 | 987.5068 | 0.111607 | -420.580186 | -420.572768 | -420.571823 | -420.611999 | 29.018 | O=C1CC2CC1(O2)C#C | C#CC12CC(CC1=O)O2 | false | CCC12CC(CC1C)C2 | O=C1CC2CC1O2 | 122.123 | 30.678 | 0.1201 | 2 | 0 |
123,531 | 4.09994 | 1.83445 | 1.26738 | 3.472 | 73.52 | -0.26 | -0.0699 | 0.1901 | 890.7443 | 0.094549 | -411.82839 | -411.822854 | -411.82191 | -411.858259 | 22.083 | C1=NN2N=CC=CC2=N1 | c1cnn2ncnc2c1 | false | C1CCC2CCCC2C1 | c1cnn2ncnc2c1 | 120.115 | 30.782 | 0.1243 | 4 | 0 |
24,823 | 3.02843 | 1.52181 | 1.01284 | 6.6095 | 69.44 | -0.2654 | -0.0693 | 0.1961 | 1,051.0363 | 0.079231 | -435.539541 | -435.532574 | -435.53163 | -435.571289 | 25.54 | O=C1C=COC=C1C#N | N#Cc1coccc1=O | false | CCC1CCCCC1C | O=c1ccocc1 | 121.095 | 29.693 | 0.51148 | 3 | 0 |
32,888 | 5.43724 | 0.77704 | 0.71748 | 1.4954 | 67.83 | -0.2157 | 0.005 | 0.2207 | 1,519.3986 | 0.124119 | -475.050379 | -475.041614 | -475.04067 | -475.085114 | 31.201 | OCCC1=NC(O)=CO1 | OCCc1nc(O)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 129.115 | 28.9576 | -0.085 | 4 | 2 |
65,786 | 2.81034 | 1.2148 | 1.19275 | 0.0874 | 89.66 | -0.234 | 0.0311 | 0.2651 | 1,218.9123 | 0.20645 | -351.156339 | -351.147468 | -351.146524 | -351.189864 | 35.237 | CC1(CC=CC1)C1CC1 | CC1(C2CC2)CC=CC1 | false | CC1(C2CC2)CCCC1 | C1=CCC(C2CC2)C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
114,142 | 4.77136 | 0.92995 | 0.87534 | 4.845 | 81.67 | -0.2575 | 0.0006 | 0.2581 | 1,367.6516 | 0.159478 | -382.044552 | -382.035812 | -382.034868 | -382.078136 | 32.697 | CCC1CC2(CN12)C#N | CCC1CC2(C#N)CN12 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
85,640 | 2.3626 | 1.4322 | 1.02864 | 2.2456 | 74.7 | -0.2447 | -0.032 | 0.2127 | 1,183.5084 | 0.133695 | -421.814966 | -421.806156 | -421.805211 | -421.848791 | 32.657 | CC1CC(=O)C(O1)C#C | C#CC1OC(C)CC1=O | false | CCC1CC(C)CC1C | O=C1CCOC1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
114,151 | 4.918 | 0.9279 | 0.85543 | 1.0662 | 84.8 | -0.2335 | 0.0377 | 0.2713 | 1,382.2917 | 0.157472 | -385.81949 | -385.810471 | -385.809527 | -385.853233 | 34.033 | COC1CC2(CC12)C#C | C#CC12CC(OC)C1C2 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
93,736 | 2.41227 | 1.20802 | 1.10692 | 2.9081 | 78.39 | -0.2516 | -0.0227 | 0.2289 | 1,246.9077 | 0.180993 | -424.255237 | -424.245636 | -424.244692 | -424.289882 | 35.93 | CC1CCC(O)(C1)C=O | CC1CCC(O)(C=O)C1 | false | CCC1(C)CCC(C)C1 | C1CCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
10,710 | 2.48618 | 1.98239 | 1.4051 | 1.6875 | 67.93 | -0.2457 | -0.0235 | 0.2222 | 968.2949 | 0.150722 | -384.946701 | -384.937614 | -384.936669 | -384.980694 | 32.308 | CCC1(CO1)C(C)=O | CCC1(C(C)=O)CO1 | false | CCC1(C(C)C)CC1 | C1CO1 | 114.144 | 29.655 | 0.7544 | 2 | 0 |
20,336 | 5.38993 | 2.16696 | 1.80977 | 2.8783 | 67.03 | -0.2339 | 0.0009 | 0.2348 | 720.9435 | 0.1104 | -341.531815 | -341.526347 | -341.525403 | -341.561209 | 21.977 | C1C2C1C1=CC=NN21 | c1cc2n(n1)C1CC21 | false | C1CC2C(C1)C1CC21 | c1cc2n(n1)C1CC21 | 106.128 | 28.622 | 0.9251 | 2 | 0 |
50,573 | 3.4869 | 1.19655 | 0.9905 | 2.8617 | 75.15 | -0.2538 | -0.0279 | 0.2259 | 1,204.7901 | 0.159887 | -423.025045 | -423.016976 | -423.016032 | -423.058215 | 30.669 | O=CC1CC2CC2CO1 | O=CC1CC2CC2CO1 | true | CCC1CCC2CC2C1 | C1CC2CC2CO1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
131,442 | 3.39884 | 1.54243 | 1.07523 | 3.3659 | 63.43 | -0.2205 | 0.0205 | 0.241 | 1,032.7897 | 0.102935 | -473.807781 | -473.800719 | -473.799775 | -473.840305 | 26.157 | OC1=NOC2=C1CCO2 | Oc1noc2c1CCO2 | false | CC1CCC2CCCC12 | c1noc2c1CCO2 | 127.099 | 27.3668 | 0.3151 | 4 | 1 |
117,093 | 2.28482 | 0.96402 | 0.76342 | 0.9121 | 77.81 | -0.244 | -0.0195 | 0.2245 | 1,528.4359 | 0.154927 | -423.005775 | -422.994935 | -422.993991 | -423.043327 | 37.803 | CC(C#C)C(=O)CCO | C#CC(C)C(=O)CCO | false | CCCC(C)C(C)CC | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
8,990 | 6.09214 | 0.8455 | 0.76085 | 1.5328 | 61.27 | -0.2711 | -0.0985 | 0.1725 | 1,355.1387 | 0.09234 | -398.625413 | -398.616877 | -398.615932 | -398.660159 | 27.752 | O=CCCC(=O)C#N | N#CC(=O)CCC=O | false | CCCCC(C)CC | 111.1 | 25.918 | 0.05818 | 3 | 0 | |
124,814 | 2.64412 | 1.40734 | 1.01029 | 2.9253 | 63.05 | -0.2752 | -0.0427 | 0.2326 | 1,134.9587 | 0.111244 | -491.040174 | -491.031653 | -491.030709 | -491.073773 | 30.93 | CC(O)C1=NON=C1O | CC(O)c1nonc1O | false | CC(C)C1CCCC1C | c1cnon1 | 130.103 | 26.5966 | -0.1715 | 5 | 2 |
52,304 | 5.56016 | 0.68421 | 0.64533 | 3.0605 | 73.98 | -0.2479 | -0.0192 | 0.2287 | 1,668.7617 | 0.147543 | -439.108117 | -439.099273 | -439.098329 | -439.143538 | 30.603 | O=CCCC1COC=N1 | O=CCCC1COC=N1 | true | CCCCC1CCCC1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
125,279 | 5.34943 | 1.25958 | 1.02605 | 6.2457 | 75.11 | -0.2053 | 0.0043 | 0.2096 | 1,102.8219 | 0.115067 | -412.995566 | -412.988076 | -412.987132 | -413.027327 | 28.259 | CC1=CC2=C(NN=N2)N1 | Cc1cc2nn[nH]c2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2nn[nH]c2[nH]1 | 122.131 | 32.9764 | 0.59442 | 2 | 2 |
21,352 | 5.59954 | 2.30772 | 1.63421 | 5.1214 | 55.12 | -0.2632 | -0.0664 | 0.1968 | 676.9491 | 0.063012 | -409.59584 | -409.590584 | -409.58964 | -409.625042 | 20.007 | N1C=C2N=NOC2=N1 | c1[nH]nc2onnc12 | false | C1CC2CCCC2C1 | c1[nH]nc2onnc12 | 110.076 | 23.9497 | -0.0541 | 4 | 1 |
18,090 | 3.78773 | 2.17843 | 1.6174 | 0.2069 | 76.62 | -0.2321 | 0.0198 | 0.2519 | 830.7791 | 0.157084 | -310.694109 | -310.687685 | -310.686741 | -310.725093 | 25.716 | C1C=CC2C=CCC12 | C1=CC2C=CCC2C1 | false | C1CC2CCCC2C1 | C1=CC2C=CCC2C1 | 106.168 | 34.494 | 2.1386 | 0 | 0 |
116,867 | 3.34081 | 0.59971 | 0.52755 | 2.6049 | 81.73 | -0.2675 | 0.0173 | 0.2847 | 2,043.0474 | 0.14536 | -401.93103 | -401.920332 | -401.919388 | -401.969661 | 36.14 | CC(C#N)C#CCCO | CC(C#N)C#CCCO | true | CCCCCC(C)CC | 123.155 | 34.2558 | 0.53188 | 2 | 1 | |
118,547 | 2.93664 | 0.7324 | 0.6414 | 2.7671 | 90.11 | -0.2467 | -0.0189 | 0.2278 | 1,849.8801 | 0.226174 | -389.514055 | -389.502449 | -389.501505 | -389.552477 | 40.778 | CCCC(CC)CC=O | CCCC(CC)CC=O | true | CCCC(CC)CCC | 128.215 | 39.37 | 2.4017 | 1 | 0 |
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