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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
51,710 | 5.19645 | 0.80342 | 0.72451 | 3.225 | 69.11 | -0.2634 | -0.0402 | 0.2232 | 1,475.1766 | 0.135346 | -459.018103 | -459.009534 | -459.00859 | -459.052954 | 30.163 | O=CCC1COC(=O)C1 | O=CCC1COC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CCCO1 | 128.127 | 29.747 | 0.1385 | 3 | 0 |
84,359 | 2.58265 | 1.49878 | 1.2018 | 2.9627 | 81.89 | -0.2086 | 0.0021 | 0.2106 | 1,136.256 | 0.169887 | -403.204891 | -403.195318 | -403.194374 | -403.238839 | 35.465 | CN1C=CC(C)(C)C1=O | CN1C=CC(C)(C)C1=O | true | CC1CCC(C)(C)C1C | O=C1CC=CN1 | 125.171 | 35.691 | 0.9983 | 1 | 0 |
67,029 | 2.16689 | 2.10402 | 1.63937 | 1.4042 | 75.72 | -0.2115 | 0.0138 | 0.2253 | 928.4036 | 0.14785 | -401.894545 | -401.886887 | -401.885942 | -401.925926 | 31.435 | CC12NC3C(C=C1)C23O | CC12C=CC3C(N1)C32O | false | CC12CCC3C(C1)C32C | C1=CC2C3NC1C23 | 123.155 | 32.9085 | -0.3524 | 2 | 2 |
88,475 | 2.88161 | 1.19155 | 1.16283 | 2.3016 | 82.67 | -0.2131 | 0.0652 | 0.2783 | 1,220.7401 | 0.193227 | -404.300321 | -404.290901 | -404.289957 | -404.334242 | 36.238 | CN1CC1C1(O)CCC1 | CN1CC1C1(O)CCC1 | true | CC1CC1C1(C)CCC1 | C1CC(C2CN2)C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
7,647 | 4.63467 | 1.20764 | 1.1187 | 2.4837 | 75.74 | -0.239 | -0.008 | 0.231 | 1,159.8183 | 0.175483 | -349.024236 | -349.015223 | -349.014279 | -349.058427 | 32.602 | CC1CC(C1)C(C)=O | CC(=O)C1CC(C)C1 | false | CC1CC(C(C)C)C1 | C1CCC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
27,067 | 3.03651 | 1.29838 | 0.99124 | 2.3929 | 77.53 | -0.1883 | -0.0199 | 0.1684 | 1,171.9636 | 0.136738 | -418.05041 | -418.041705 | -418.04076 | -418.084004 | 32.14 | NC1=C(CC=O)C=CN1 | Nc1[nH]ccc1CC=O | false | CCCC1CCCC1C | c1cc[nH]c1 | 124.143 | 34.9731 | 0.3383 | 2 | 2 |
30,327 | 2.93614 | 1.60691 | 1.1381 | 2.1428 | 74.46 | -0.22 | 0.0091 | 0.2291 | 1,056.8244 | 0.138472 | -421.85525 | -421.847885 | -421.846941 | -421.887232 | 28.693 | OC1CCC2=C1OC=C2 | OC1CCc2ccoc21 | false | CC1CCC2CCCC12 | c1cc2c(o1)CCC2 | 124.139 | 31.9888 | 1.2592 | 2 | 1 |
98,100 | 4.32237 | 0.92052 | 0.81054 | 0.9806 | 71.75 | -0.2495 | -0.0683 | 0.1812 | 1,427.3012 | 0.134161 | -458.992741 | -458.983358 | -458.982414 | -459.028313 | 32.36 | COC(=O)C(=O)C1CC1 | COC(=O)C(=O)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 128.127 | 29.747 | 0.1385 | 3 | 0 |
85,329 | 2.45066 | 1.71504 | 1.16193 | 1.4396 | 67.77 | -0.2437 | -0.0279 | 0.2157 | 1,040.5914 | 0.136165 | -458.962731 | -458.9549 | -458.953956 | -458.995267 | 29.638 | OC1CC(=O)C2COC12 | O=C1CC(O)C2OCC12 | false | CC1CC(C)C2CCC12 | O=C1CCC2OCC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
32,241 | 2.69279 | 1.59036 | 1.00693 | 1.6145 | 78.02 | -0.2002 | -0.0205 | 0.1797 | 1,132.2538 | 0.12627 | -434.129932 | -434.121738 | -434.120793 | -434.162881 | 30.281 | CNC1=NC=CN=C1O | CNc1nccnc1O | false | CCC1CCCCC1C | c1cnccn1 | 125.131 | 33.2435 | 0.2239 | 4 | 2 |
25,212 | 2.60966 | 1.73768 | 1.04311 | 6.1444 | 78.24 | -0.2336 | -0.078 | 0.1556 | 1,055.3117 | 0.103377 | -436.74353 | -436.736317 | -436.735373 | -436.775918 | 26.987 | O=C1NC=CC=CC1=O | O=c1cccc[nH]c1=O | false | CC1CCCCCC1C | O=c1cccc[nH]c1=O | 123.111 | 33.3327 | -0.2649 | 2 | 1 |
120,000 | 2.3113 | 1.2851 | 0.89478 | 3.4505 | 77.73 | -0.2371 | 0.0369 | 0.274 | 1,319.7671 | 0.170091 | -440.309165 | -440.299442 | -440.298497 | -440.344427 | 35.079 | CC1CC(=O)N1CCO | CC1CC(=O)N1CCO | true | CCCC1C(C)CC1C | O=C1CCN1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
85,850 | 2.03 | 1.38396 | 1.27708 | 1.483 | 87.69 | -0.2484 | 0.0674 | 0.3158 | 1,230.3348 | 0.226415 | -389.493347 | -389.482688 | -389.481744 | -389.527462 | 42.068 | CC1(C)CC(O)C1(C)C | CC1(C)CC(O)C1(C)C | true | CC1CC(C)(C)C1(C)C | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
51,790 | 4.25012 | 1.05474 | 0.93264 | 4.8804 | 71.5 | -0.2515 | 0.0259 | 0.2773 | 1,254.1832 | 0.136916 | -455.110697 | -455.10265 | -455.101706 | -455.14445 | 29.138 | N=COC1OCC2NC12 | N=COC1OCC2NC21 | false | CCCC1CCC2CC12 | C1OCC2NC12 | 128.131 | 30.3204 | -0.69323 | 4 | 2 |
50,348 | 2.9681 | 1.58096 | 1.50542 | 2.2867 | 66.9 | -0.2542 | -0.0346 | 0.2196 | 940.7575 | 0.137406 | -458.974668 | -458.967525 | -458.966581 | -459.00663 | 27.43 | O=CC1OC2CCC1O2 | O=CC1OC2CCC1O2 | true | CCC1CC2CCC1C2 | C1CC2OCC1O2 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
88,432 | 2.79323 | 1.12824 | 0.97987 | 1.2539 | 86.86 | -0.2376 | 0.0757 | 0.3132 | 1,354.714 | 0.203965 | -388.264857 | -388.254727 | -388.253782 | -388.299882 | 38.698 | CC1CC1C1(O)CC1C | CC1CC1C1(O)CC1C | true | CC1CC1C1(C)CC1C | C1CC1C1CC1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
98,822 | 3.01325 | 1.189 | 0.86652 | 3.0844 | 73.07 | -0.2568 | -0.0179 | 0.2389 | 1,283.6218 | 0.135385 | -455.160135 | -455.151044 | -455.1501 | -455.194685 | 32.099 | OCC(=N)N1CCC1=O | N=C(CO)N1CCC1=O | false | CCC(C)C1CCC1C | O=C1CCN1 | 128.131 | 31.1425 | -0.81173 | 3 | 2 |
89,421 | 2.66256 | 1.5929 | 1.31712 | 2.8872 | 75.89 | -0.2449 | -0.0101 | 0.2348 | 1,044.6132 | 0.159965 | -423.028947 | -423.020938 | -423.019994 | -423.060899 | 32.187 | CC12CC(O)C=CC1O2 | CC12CC(O)C=CC1O2 | true | CC1CCC2CC2(C)C1 | C1=CC2OC2CC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
87,159 | 3.14524 | 1.0852 | 0.94931 | 1.9716 | 85.24 | -0.2419 | 0.0791 | 0.321 | 1,354.0255 | 0.204944 | -388.258956 | -388.249195 | -388.248251 | -388.293841 | 36.423 | CC1CC1(C)C1COC1 | CC1CC1(C)C1COC1 | true | CC1CC1(C)C1CCC1 | C1CC1C1COC1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
49,861 | 2.87794 | 1.50601 | 1.20575 | 4.7502 | 65.62 | -0.2597 | -0.0476 | 0.2121 | 1,012.3593 | 0.113301 | -453.96313 | -453.95556 | -453.954616 | -453.995766 | 27.843 | O=CC1NC(=O)N2CC12 | O=CC1NC(=O)N2CC12 | true | CCC1CC(C)C2CC12 | O=C1NCC2CN12 | 126.115 | 28.8777 | -1.0387 | 2 | 1 |
53,638 | 4.4541 | 0.63465 | 0.55938 | 4.9524 | 74.29 | -0.2737 | -0.0702 | 0.2036 | 1,872.246 | 0.097917 | -436.687273 | -436.677416 | -436.676472 | -436.724848 | 31.835 | CC#CCOC(=O)C#N | CC#CCOC(=O)C#N | true | CCCCCC(C)CC | 123.111 | 30.022 | 0.07648 | 3 | 0 | |
95,825 | 2.82089 | 1.14343 | 0.87431 | 0.6109 | 81.69 | -0.2411 | 0.0737 | 0.3148 | 1,383.53 | 0.206814 | -425.429101 | -425.419696 | -425.418752 | -425.463279 | 36.257 | CC1CCC(O)COC1 | CC1CCC(O)COC1 | true | CC1CCCC(C)CC1 | C1CCCOCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
60,991 | 2.39135 | 1.24568 | 0.94424 | 4.117 | 73.99 | -0.259 | -0.0353 | 0.2236 | 1,247.6323 | 0.133383 | -417.993848 | -417.98444 | -417.983495 | -418.029078 | 32.889 | CC(C=O)N1CC1C#N | CC(C=O)N1CC1C#N | true | CCC(C)C1CC1CC | C1CN1 | 124.143 | 31.633 | -0.21842 | 3 | 0 |
122,765 | 5.50805 | 0.5601 | 0.5149 | 1.8299 | 80.99 | -0.2557 | -0.0585 | 0.1973 | 2,098.4648 | 0.15488 | -422.999749 | -422.989014 | -422.98807 | -423.037182 | 36.558 | CCOCCC(=O)C#C | C#CC(=O)CCOCC | false | CCCCCC(C)CC | 126.155 | 34.95 | 0.6153 | 2 | 0 | |
131,436 | 3.46853 | 1.58345 | 1.09451 | 1.9983 | 69.42 | -0.2212 | -0.0201 | 0.2011 | 1,019.1083 | 0.102807 | -436.682194 | -436.675594 | -436.67465 | -436.713062 | 26.19 | OC1=NOC2=C1C=CC2 | Oc1noc2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2cnoc2C1 | 123.111 | 30.9058 | 0.9495 | 3 | 1 |
59,235 | 2.4277 | 1.30438 | 1.1725 | 1.7604 | 84.71 | -0.2474 | 0.0787 | 0.3261 | 1,232.1786 | 0.204358 | -388.257557 | -388.247864 | -388.24692 | -388.291971 | 36.92 | CC(C)C1C2OC2C1C | CC(C)C1C(C)C2OC21 | false | CC(C)C1C(C)C2CC21 | C1CC2OC12 | 126.199 | 36.153 | 1.6757 | 1 | 0 |
92,446 | 2.15666 | 1.68754 | 1.38973 | 1.5183 | 83.11 | -0.2475 | 0.0635 | 0.311 | 1,093.0634 | 0.208789 | -388.314832 | -388.30647 | -388.305526 | -388.347198 | 34.096 | CC1CC2CCC1C2O | CC1CC2CCC1C2O | true | CC1CC2CCC1C2C | C1CC2CCC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
125,144 | 3.24564 | 1.12323 | 0.8389 | 4.2734 | 83.27 | -0.204 | -0.0229 | 0.1812 | 1,323.278 | 0.124257 | -434.081056 | -434.072114 | -434.07117 | -434.115249 | 31.568 | CC1=C(ON=C1)N=CN | Cc1cnoc1N=CN | false | CCCC1CCCC1C | c1cnoc1 | 125.131 | 33.5794 | 0.60152 | 3 | 1 |
47,920 | 1.94648 | 1.71502 | 1.15842 | 3.4682 | 78.1 | -0.2289 | -0.0229 | 0.2061 | 1,150.0083 | 0.183851 | -424.238961 | -424.230371 | -424.229427 | -424.272215 | 33.058 | O=C1CCCCCOC1 | O=C1CCCCCOC1 | true | CC1CCCCCCC1 | O=C1CCCCCOC1 | 128.171 | 34.294 | 1.1461 | 2 | 0 |
48,751 | 3.09704 | 1.44628 | 1.18611 | 4.0353 | 75.58 | -0.2349 | -0.022 | 0.213 | 1,058.5338 | 0.135856 | -421.818491 | -421.810829 | -421.809884 | -421.850644 | 29.595 | O=CC12CC1C=CCO2 | O=CC12CC1C=CCO2 | true | CCC12CCCCC1C2 | C1=CC2CC2OC1 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
8,194 | 2.66332 | 2.27506 | 1.61651 | 0.7674 | 67.91 | -0.2211 | 0.0682 | 0.2893 | 872.0833 | 0.151672 | -384.894921 | -384.886597 | -384.885653 | -384.926839 | 31.748 | CC1(O)C2OCC12C | CC1(O)C2OCC21C | false | CC1(C)C2CCC21C | C1OC2CC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
53,388 | 2.8096 | 1.01191 | 0.82457 | 0.2411 | 92.65 | -0.2375 | 0.0528 | 0.2903 | 1,489.2274 | 0.181495 | -349.910562 | -349.900871 | -349.899927 | -349.946513 | 35.378 | CC#CC1CCC11CC1 | CC#CC1CCC12CC2 | false | CCCC1CCC12CC2 | C1CC2(C1)CC2 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
63,163 | 2.15928 | 1.57226 | 1.25641 | 0.1104 | 92.38 | -0.2455 | 0.0794 | 0.3249 | 1,198.2047 | 0.229273 | -352.369823 | -352.359957 | -352.359012 | -352.403636 | 38.474 | CC1(C)C2CCCC12C | CC1(C)C2CCCC21C | false | CC1(C)C2CCCC21C | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
33,777 | 3.63483 | 1.41677 | 1.21114 | 5.0793 | 77 | -0.2465 | -0.0197 | 0.2268 | 1,032.1599 | 0.138986 | -380.866244 | -380.859188 | -380.858243 | -380.89747 | 28.519 | N#CC12CC(CC=C1)N2 | N#CC12C=CCC(C1)N2 | false | CCC12CCCC(C1)C2 | C1=CC2CC(C1)N2 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
25,614 | 4.60322 | 0.87331 | 0.77514 | 4.0744 | 67.82 | -0.2367 | 0.0021 | 0.2388 | 1,392.6031 | 0.11262 | -457.804053 | -457.79602 | -457.795076 | -457.838675 | 28.05 | O=COCC1=COC=C1 | O=COCc1ccoc1 | false | CCCCC1CCCC1 | c1ccoc1 | 126.111 | 29.561 | 0.9526 | 3 | 0 |
18,198 | 4.46408 | 1.77453 | 1.46042 | 2.378 | 63.06 | -0.2575 | 0.0322 | 0.2896 | 843.1994 | 0.106493 | -382.475902 | -382.469094 | -382.46815 | -382.506989 | 25.599 | C#CC1OCC2OC12 | C#CC1OCC2OC12 | true | CCC1CCC2CC12 | C1OCC2OC12 | 110.112 | 27.234 | -0.2142 | 2 | 0 |
77,321 | 2.97757 | 1.27376 | 0.94352 | 1.1968 | 69.05 | -0.2859 | -0.0107 | 0.2752 | 1,182.5967 | 0.124897 | -437.94978 | -437.941463 | -437.940519 | -437.983093 | 30.004 | CC1C(COC1=O)C#N | CC1C(=O)OCC1C#N | false | CCC1CCC(C)C1C | O=C1CCCO1 | 125.127 | 29.226 | 0.31908 | 3 | 0 |
53,264 | 3.43151 | 0.87574 | 0.76881 | 1.8085 | 86.22 | -0.232 | 0.0451 | 0.2771 | 1,535.445 | 0.157724 | -385.828292 | -385.818804 | -385.81786 | -385.864238 | 33.487 | CC#CC1CC11COC1 | CC#CC1CC12COC2 | false | CCCC1CC12CCC2 | C1CC12COC2 | 122.167 | 34.809 | 1.0462 | 1 | 0 |
52,710 | 3.62132 | 0.67053 | 0.60574 | 1.7375 | 88.69 | -0.2417 | 0.0607 | 0.3024 | 1,897.1986 | 0.179763 | -387.049198 | -387.038382 | -387.037437 | -387.087688 | 37.261 | CC#CC(C)CC1CO1 | CC#CC(C)CC1CO1 | true | CCCC(C)CC1CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
116,669 | 2.24368 | 0.91804 | 0.68314 | 5.4733 | 78.27 | -0.2505 | -0.0049 | 0.2456 | 1,633.4333 | 0.146258 | -435.258637 | -435.248164 | -435.24722 | -435.295668 | 35.32 | COC=NC(CN)C#N | COC=NC(C#N)CN | false | CCCCC(CC)CC | 127.147 | 33.9564 | -0.48802 | 4 | 1 | |
82,412 | 2.45284 | 1.8426 | 1.21309 | 4.6381 | 67.97 | -0.2676 | 0.0119 | 0.2795 | 1,022.8526 | 0.136174 | -458.985824 | -458.977912 | -458.976968 | -459.018586 | 29.592 | CC1C2OC2COC1=O | CC1C(=O)OCC2OC21 | false | CC1CCC2CC2C1C | O=C1CC2OC2CO1 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
91,349 | 1.84845 | 1.60704 | 1.49666 | 1.5981 | 84.64 | -0.2467 | 0.067 | 0.3137 | 1,124.9328 | 0.205495 | -388.269255 | -388.259943 | -388.258999 | -388.302524 | 36.844 | CC1CC2CC(O)C12C | CC1CC2CC(O)C12C | true | CC1CC2CC(C)C12C | C1CC2CCC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
39,095 | 3.26193 | 1.65623 | 1.41286 | 1.354 | 80.65 | -0.238 | 0.0819 | 0.3198 | 999.634 | 0.186859 | -387.079424 | -387.072547 | -387.071603 | -387.110503 | 29.181 | C1C2CCC11OCCC21 | C1CC2C3CCC2(C3)O1 | false | C1CC2C3CCC2(C1)C3 | C1CC2C3CCC2(C3)O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
24,702 | 3.83001 | 1.61437 | 1.15301 | 3.063 | 73.54 | -0.2354 | -0.0381 | 0.1974 | 994.4139 | 0.116622 | -416.867871 | -416.861353 | -416.860409 | -416.899376 | 24.8 | C1CC2=NC=NC=C2O1 | c1ncc2c(n1)CCO2 | false | C1CCC2CCCC2C1 | c1ncc2c(n1)CCO2 | 122.127 | 31.231 | 0.4115 | 3 | 0 |
55,418 | 2.71599 | 1.54038 | 1.00748 | 2.791 | 71.43 | -0.2512 | -0.0025 | 0.2487 | 1,138.011 | 0.136819 | -455.203427 | -455.194917 | -455.193973 | -455.237096 | 30.652 | CC(=O)N1CCOC1=N | CC(=O)N1CCOC1=N | true | CC(C)C1CCCC1C | N=C1NCCO1 | 128.131 | 31.0657 | -0.20013 | 3 | 1 |
130,562 | 3.67921 | 1.28409 | 0.95187 | 4.5079 | 66.35 | -0.3054 | -0.1253 | 0.18 | 1,097.7434 | 0.066001 | -451.548305 | -451.541132 | -451.540188 | -451.580817 | 24.867 | O=C(C#N)C1=CC=NO1 | N#CC(=O)c1ccno1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 122.083 | 26.4465 | 0.38088 | 4 | 0 |
66,786 | 2.93414 | 2.27228 | 1.84926 | 1.7535 | 76.08 | -0.2163 | 0.0717 | 0.288 | 828.1737 | 0.149962 | -364.747323 | -364.741166 | -364.740222 | -364.777328 | 26.824 | CC12C3C4C3C1C1C4N21 | CC12C3C4C3C1C1C4N12 | false | CC12C3C4C5C(C51)C2C43 | C12C3C1C1C4C2C3N14 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
30,294 | 2.96983 | 1.60569 | 1.14076 | 5.0169 | 74.23 | -0.2192 | 0.0255 | 0.2448 | 1,050.759 | 0.139465 | -418.04626 | -418.038741 | -418.037797 | -418.078401 | 28.915 | OC1CCC2=C1N=CN2 | OC1CCc2[nH]cnc21 | false | CC1CCC2CCCC12 | c1nc2c([nH]1)CCC2 | 124.143 | 31.8685 | 0.3893 | 2 | 2 |
77,490 | 1.92869 | 1.90275 | 1.17997 | 1.973 | 80.87 | -0.2341 | 0.0107 | 0.2449 | 1,133.802 | 0.168948 | -403.118418 | -403.108834 | -403.10789 | -403.15218 | 35.658 | CC1C2(C)NC1(C)C2=O | CC1C2(C)NC1(C)C2=O | true | CC1C2(C)CC1(C)C2C | O=C1C2CC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
36,147 | 3.91241 | 1.06126 | 0.96275 | 2.6178 | 74.97 | -0.2437 | 0.031 | 0.2747 | 1,231.3455 | 0.148794 | -401.952326 | -401.944276 | -401.943332 | -401.985397 | 30.453 | N#CCC12CC1OCC2 | N#CCC12CCOC1C2 | false | CCCC12CCCC1C2 | C1CC2CC2O1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
34,391 | 2.20101 | 1.6794 | 1.25234 | 0.733 | 87.84 | -0.2469 | 0.0508 | 0.2977 | 1,112.6178 | 0.183818 | -349.930106 | -349.921777 | -349.920832 | -349.962885 | 33.319 | C#CC12CCC1CCC2 | C#CC12CCCC1CC2 | false | CCC12CCCC1CC2 | C1CC2CCC2C1 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
28,690 | 3.67772 | 1.06128 | 0.88796 | 3.8074 | 69.78 | -0.2152 | -0.0022 | 0.2129 | 1,252.2852 | 0.102022 | -432.9103 | -432.902172 | -432.901228 | -432.943902 | 29.037 | NC1=CN=C(CC#N)O1 | N#CCc1ncc(N)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 123.115 | 30.2324 | 0.32288 | 4 | 1 |
97,341 | 2.75933 | 0.86225 | 0.6623 | 1.6807 | 82.4 | -0.2508 | -0.0176 | 0.2332 | 1,653.4951 | 0.133467 | -418.01193 | -418.002009 | -418.001065 | -418.047889 | 34.667 | CN=CNC(=O)CC#C | C#CCC(=O)NC=NC | false | CCCCC(C)CCC | 124.143 | 36.0087 | -0.216 | 2 | 1 | |
91,320 | 2.35656 | 1.44429 | 1.1667 | 0.129 | 92.25 | -0.2581 | 0.0751 | 0.3332 | 1,235.0169 | 0.22881 | -352.33826 | -352.32878 | -352.327835 | -352.3718 | 37.961 | CC1CC2CC(C)(C)C12 | CC1CC2CC(C)(C)C12 | true | CC1CC2CC(C)(C)C12 | C1CC2CCC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
33,993 | 3.38088 | 1.39822 | 1.18514 | 1.8819 | 76.12 | -0.2429 | 0.02 | 0.2628 | 1,051.2194 | 0.124453 | -400.706355 | -400.698671 | -400.697727 | -400.738566 | 29.683 | C#CC12CC1CN=CO2 | C#CC12CC1CN=CO2 | true | CCC12CCCCC1C2 | C1=NCC2CC2O1 | 121.139 | 34.115 | 0.4368 | 2 | 0 |
32,392 | 6.86437 | 0.87259 | 0.77802 | 1.5421 | 81.6 | -0.2087 | -0.0194 | 0.1893 | 1,403.0537 | 0.111329 | -420.607752 | -420.599423 | -420.598479 | -420.64077 | 30.73 | COC1=COC(=C1)C#C | C#Cc1cc(OC)co1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 122.123 | 33.195 | 1.2695 | 2 | 0 |
127,129 | 2.47582 | 1.51095 | 1.00879 | 1.5589 | 83.02 | -0.1891 | 0.0363 | 0.2253 | 1,219.1365 | 0.171652 | -399.343989 | -399.334535 | -399.33359 | -399.378043 | 34.875 | CN(C)C1=NNC=C1C | Cc1c[nH]nc1N(C)C | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 125.175 | 37.6517 | 0.78412 | 2 | 1 |
14,287 | 3.51113 | 1.78213 | 1.76142 | 1.5845 | 67.48 | -0.234 | -0.0217 | 0.2123 | 840.3654 | 0.142469 | -363.862195 | -363.854938 | -363.853994 | -363.893694 | 27.705 | CN1C2CC(=O)CC12 | CN1C2CC(=O)CC21 | false | CC1CC2C(C)C2C1 | O=C1CC2NC2C1 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
19,325 | 5.24214 | 1.69245 | 1.51361 | 2.9515 | 65.37 | -0.2225 | 0.0132 | 0.2356 | 815.9795 | 0.093902 | -361.317712 | -361.311228 | -361.310284 | -361.348082 | 25.595 | C#CC12NC1C1OC21 | C#CC12NC1C1OC12 | false | CCC12CC1C1CC12 | N1C2C1C1OC21 | 107.112 | 27.1487 | -0.8888 | 2 | 1 |
70,835 | 2.47509 | 1.89532 | 1.39131 | 0.9752 | 74.53 | -0.2262 | 0.0713 | 0.2974 | 988.3778 | 0.15934 | -422.990133 | -422.982197 | -422.981253 | -423.021993 | 31.596 | CC12CC3(O)C1COC23 | CC12CC3(O)C1COC23 | true | CC12CC3(C)C1CCC23 | C1OC2C3CC2C13 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
94,623 | 3.37822 | 0.9618 | 0.83198 | 2.3986 | 78.94 | -0.2409 | 0.0621 | 0.3029 | 1,442.784 | 0.181708 | -424.185569 | -424.176117 | -424.175173 | -424.221181 | 34.443 | OC1COC1CC1CC1 | OC1COC1CC1CC1 | true | CC1CCC1CC1CC1 | C1CC(CC2CC2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
110,853 | 2.17195 | 1.24696 | 1.09111 | 0.935 | 78.52 | -0.2415 | 0.0747 | 0.3162 | 1,254.2565 | 0.181209 | -424.185737 | -424.176007 | -424.175062 | -424.220031 | 36.67 | CC1CC2C(CO)C12O | CC1CC2C(CO)C12O | true | CCC1C2CC(C)C12C | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
80,733 | 3.7136 | 1.06585 | 1.05701 | 4.271 | 79.64 | -0.2397 | 0.0297 | 0.2694 | 1,215.2667 | 0.160862 | -382.069755 | -382.061267 | -382.060322 | -382.103365 | 31.587 | CC1C2CC(CN12)C#N | CC1C2CC(C#N)CN12 | false | CCC1CC2C(C)C2C1 | C1CC2CN2C1 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
45,798 | 2.60317 | 1.70647 | 1.23696 | 3.0215 | 78.44 | -0.2119 | -0.0036 | 0.2083 | 1,029.995 | 0.150719 | -401.980879 | -401.973385 | -401.97244 | -402.012819 | 29.79 | O=C1CC2CC2C=CN1 | O=C1CC2CC2C=CN1 | true | CC1CCCC2CC2C1 | O=C1CC2CC2C=CN1 | 123.155 | 33.4967 | 0.6561 | 1 | 1 |
80,973 | 2.83837 | 1.42649 | 1.1701 | 2.0009 | 76.76 | -0.2201 | 0.0148 | 0.2349 | 1,114.9129 | 0.158275 | -422.996053 | -422.98745 | -422.986506 | -423.028598 | 33.955 | CC1=CC2(O)CC1C2O | CC1=CC2(O)CC1C2O | true | CC1CC2(C)CC1C2C | C1=CC2CC1C2 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
71,815 | 3.91114 | 1.55778 | 1.37065 | 1.1767 | 74.24 | -0.2242 | 0.0787 | 0.3029 | 957.5256 | 0.149637 | -401.889904 | -401.883152 | -401.882208 | -401.920504 | 28.639 | OC12CC3C1C2C1CN31 | OC12CC3C1C2C1CN13 | false | CC12CC3C4CC4C1C32 | C1C2C3C2C2CN2C13 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
3,067 | 8.78822 | 0.9599 | 0.92286 | 0.0991 | 75.32 | -0.27 | 0.0935 | 0.3635 | 1,327.6142 | 0.194549 | -274.982287 | -274.973701 | -274.972757 | -275.015656 | 31.089 | CCCCC1CC1 | CCCCC1CC1 | true | CCCCC1CC1 | C1CC1 | 98.189 | 32.249 | 2.5866 | 0 | 0 |
9,479 | 3.06311 | 1.6608 | 1.55737 | 2.3499 | 66.86 | -0.2495 | 0.0244 | 0.2739 | 909.2255 | 0.127608 | -383.682148 | -383.673623 | -383.672679 | -383.715115 | 31.325 | CC1(OCC1O)C#C | C#CC1(C)OCC1O | false | CCC1(C)CCC1C | C1COC1 | 112.128 | 29.1968 | -0.2306 | 2 | 1 |
94,625 | 3.44524 | 1.00609 | 0.85872 | 2.5887 | 75.86 | -0.2263 | 0.0582 | 0.2845 | 1,381.2528 | 0.170039 | -440.219313 | -440.210085 | -440.209141 | -440.25438 | 33.394 | OC1COC1CN1CC1 | OC1COC1CN1CC1 | true | CC1CCC1CC1CC1 | C1CC(CN2CC2)O1 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
9,464 | 2.72964 | 1.80785 | 1.73074 | 3.204 | 62.72 | -0.2518 | -0.0369 | 0.215 | 857.611 | 0.117398 | -399.831801 | -399.823597 | -399.822652 | -399.864678 | 28.701 | CC1(CNC1=O)C=O | CC1(C=O)CNC1=O | false | CCC1(C)CCC1C | O=C1CCN1 | 113.116 | 27.1807 | -0.6786 | 2 | 1 |
130,648 | 4.85245 | 1.34424 | 1.06667 | 0.8895 | 66.9 | -0.2657 | -0.0508 | 0.2149 | 1,030.8644 | 0.104033 | -432.916219 | -432.909687 | -432.908743 | -432.947548 | 24.627 | O=C1CN2N=CN=C2C1 | O=C1Cc2ncnn2C1 | false | CC1CC2CCCC2C1 | O=C1Cc2ncnn2C1 | 123.115 | 28.733 | -0.5967 | 4 | 0 |
97,536 | 2.59281 | 0.81955 | 0.7144 | 1.219 | 79.71 | -0.2624 | 0.0073 | 0.2698 | 1,620.3063 | 0.131172 | -421.744538 | -421.733732 | -421.732788 | -421.781512 | 38.013 | CC(O)(C#C)C#CCO | C#CC(C)(O)C#CCO | false | CCCCC(C)(C)CC | 124.139 | 34.3186 | -0.6337 | 2 | 2 | |
4,625 | 6.88567 | 1.36194 | 1.13704 | 2.8779 | 68 | -0.2004 | -0.0242 | 0.1763 | 960.8309 | 0.083551 | -377.510959 | -377.503825 | -377.502881 | -377.542315 | 26.411 | N=C1NC(=CO1)C#C | C#Cc1coc(=N)[nH]1 | false | CCC1CCC(C)C1 | N=c1[nH]cco1 | 108.1 | 26.8484 | 0.06847 | 2 | 2 |
99,440 | 3.26291 | 0.75737 | 0.62975 | 5.4917 | 82.89 | -0.2889 | -0.0573 | 0.2315 | 1,672.6615 | 0.097784 | -399.472234 | -399.462669 | -399.461724 | -399.507509 | 32.755 | COC(C#C)C#CC#N | C#CC(C#CC#N)OC | false | CCCCC(CC)CC | 119.123 | 33.019 | 0.16158 | 2 | 0 | |
105,138 | 2.3875 | 1.22764 | 0.96981 | 3.1759 | 75.29 | -0.2631 | -0.0113 | 0.2518 | 1,224.0492 | 0.124505 | -396.93385 | -396.924693 | -396.923749 | -396.968042 | 32.631 | NCC1(CC1C#N)C#N | N#CC1CC1(C#N)CN | false | CCC1CC1(CC)CC | C1CC1 | 121.143 | 30.8204 | -0.00144 | 3 | 1 |
126,702 | 2.06546 | 1.86256 | 1.05934 | 3.7892 | 70.09 | -0.2028 | 0.045 | 0.2478 | 1,118.0688 | 0.137513 | -451.376592 | -451.367595 | -451.366651 | -451.410543 | 32.593 | CCN1C(=O)NN=C1N | CCn1c(N)n[nH]c1=O | false | CCC1C(C)CCC1C | O=c1[nH]cn[nH]1 | 128.135 | 32.9341 | -0.8265 | 4 | 2 |
119,871 | 2.88048 | 0.95057 | 0.77639 | 1.2602 | 88.5 | -0.2266 | 0.0279 | 0.2545 | 1,540.7962 | 0.205799 | -388.306749 | -388.296779 | -388.295835 | -388.342042 | 36.927 | CC1CCC=C1CCO | CC1CCC=C1CCO | true | CCCC1CCCC1C | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
92,460 | 2.27743 | 1.78898 | 1.45807 | 1.9545 | 69.49 | -0.2345 | 0.0642 | 0.2987 | 982.3868 | 0.161247 | -460.160907 | -460.153113 | -460.152169 | -460.192724 | 31.3 | OC1CC2OCC1C2O | OC1CC2OCC1C2O | true | CC1CC2CCC1C2C | C1CC2CC1CO2 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
63,676 | 2.43932 | 1.25338 | 1.01001 | 3.0739 | 72.42 | -0.2535 | 0.0091 | 0.2626 | 1,221.706 | 0.144699 | -439.063999 | -439.054333 | -439.053389 | -439.09883 | 35.125 | CC1(O)CC1OCC#N | CC1(O)CC1OCC#N | true | CCCCC1CC1(C)C | C1CC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
113,478 | 4.25816 | 0.94097 | 0.93005 | 2.6303 | 79.51 | -0.2344 | 0.0769 | 0.3113 | 1,340.3741 | 0.171714 | -403.08365 | -403.075254 | -403.074309 | -403.116945 | 32.651 | OCC1NC11CC2CC12 | OCC1NC12CC1CC12 | false | CCC1CC12CC1CC12 | C1C2CC3(CN3)C12 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
100,374 | 2.10647 | 1.1894 | 1.04802 | 3.6646 | 83.54 | -0.2597 | 0.0213 | 0.281 | 1,302.9622 | 0.166755 | -403.112598 | -403.101895 | -403.100951 | -403.148361 | 38.69 | CCC(C)(OC=N)C#C | C#CC(C)(CC)OC=N | false | CCCC(C)(CC)CC | 125.171 | 37.3977 | 1.41197 | 2 | 1 | |
87,501 | 2.99198 | 1.43223 | 1.16679 | 1.3934 | 79.86 | -0.2313 | 0.0735 | 0.3048 | 1,116.5418 | 0.170728 | -403.055211 | -403.046946 | -403.046001 | -403.087554 | 32.955 | CN1CC11C2CC1C2O | CN1CC12C1CC2C1O | false | CC1C2CC1C21CC1C | C1C2CC1C21CN1 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
109,781 | 2.54354 | 1.12254 | 1.03641 | 1.552 | 85.9 | -0.2558 | 0.0783 | 0.3341 | 1,338.6838 | 0.204705 | -388.257749 | -388.247727 | -388.246782 | -388.292867 | 37.053 | CCC1C(C)C1C1CO1 | CCC1C(C)C1C1CO1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CO1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
56,209 | 4.7808 | 0.71907 | 0.65822 | 2.5036 | 76.44 | -0.2637 | 0.0594 | 0.3231 | 1,712.8129 | 0.171085 | -440.322559 | -440.313007 | -440.312063 | -440.358685 | 34.377 | NC(=O)OCC1CCC1 | NC(=O)OCC1CCC1 | true | CC(C)CCC1CCC1 | C1CCC1 | 129.159 | 32.8764 | 0.8818 | 2 | 1 |
100,430 | 3.06755 | 0.84875 | 0.77336 | 1.6134 | 82.31 | -0.2378 | 0.0358 | 0.2736 | 1,602.2797 | 0.190861 | -441.492301 | -441.481024 | -441.480079 | -441.529396 | 39.773 | COC(C)=NCC(C)O | COC(C)=NCC(C)O | true | CCC(C)CCC(C)C | 131.175 | 36.6658 | 0.432 | 3 | 1 | |
127,665 | 2.84148 | 1.60335 | 1.03165 | 1.0718 | 69.18 | -0.2677 | -0.0404 | 0.2272 | 1,082.2012 | 0.114843 | -450.193685 | -450.185417 | -450.184473 | -450.227134 | 29.377 | CN1N=CN=C1C(N)=O | Cn1ncnc1C(N)=O | false | CC(C)C1CCCC1C | c1nc[nH]n1 | 126.119 | 29.5209 | -1.086 | 4 | 1 |
56,115 | 4.28173 | 0.90084 | 0.88163 | 2.9824 | 66.34 | -0.2595 | -0.0426 | 0.2169 | 1,318.2083 | 0.098283 | -473.838963 | -473.829638 | -473.828694 | -473.874421 | 32.448 | NC(=O)COC(=O)C#C | C#CC(=O)OCC(N)=O | false | CCC(C)CCC(C)C | 127.099 | 28.9864 | -1.3519 | 3 | 1 | |
5,534 | 3.30484 | 1.8846 | 1.25177 | 2.6789 | 68.64 | -0.193 | 0.0223 | 0.2153 | 964.973 | 0.131017 | -379.950581 | -379.942442 | -379.941498 | -379.983707 | 28.589 | CNC1=C(C)N=CO1 | CNc1ocnc1C | false | CCC1CCCC1C | c1cocn1 | 112.132 | 30.7867 | 1.02472 | 3 | 1 |
96,147 | 2.55266 | 1.73347 | 1.30581 | 1.5766 | 70 | -0.2468 | 0.0702 | 0.317 | 1,012.0398 | 0.161495 | -460.141792 | -460.134304 | -460.13336 | -460.173472 | 30.164 | OC1COCC2CC1O2 | OC1COCC2CC1O2 | true | CC1CCCC2CC1C2 | C1CC2CC(CO1)O2 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
93,051 | 2.55029 | 1.82794 | 1.36365 | 2.2393 | 75.37 | -0.2464 | 0.0012 | 0.2476 | 990.6212 | 0.161412 | -423.01539 | -423.007779 | -423.006835 | -423.047463 | 30.243 | OC1CC=CC2OCC12 | OC1CC=CC2OCC12 | true | CC1CCCC2CCC12 | C1=CC2OCC2CC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
40,275 | 2.95066 | 1.40143 | 1.07854 | 1.0933 | 86.68 | -0.2208 | 0.0243 | 0.2451 | 1,185.9758 | 0.183933 | -387.080422 | -387.072258 | -387.071314 | -387.113149 | 32.658 | C1CC11OCCCC=C1 | C1=CC2(CC2)OCCC1 | false | C1CCCC2(CC1)CC2 | C1=CC2(CC2)OCCC1 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
30,592 | 4.61735 | 0.98669 | 0.82114 | 0.4301 | 77.87 | -0.2439 | -0.0467 | 0.1972 | 1,367.0222 | 0.137234 | -418.079423 | -418.070929 | -418.069984 | -418.113696 | 30.346 | CCC(=O)C1=CN=CN1 | CCC(=O)c1cnc[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 124.143 | 33.2092 | 1.0024 | 2 | 1 |
37,432 | 3.08462 | 1.78189 | 1.44735 | 3.77 | 71.23 | -0.2316 | 0.0403 | 0.2719 | 922.1971 | 0.139479 | -417.963805 | -417.957068 | -417.956124 | -417.995241 | 26.656 | C1N=COC2C3NC3C12 | C1=NCC2C3NC3C2O1 | false | C1CCC2C(C1)C1CC21 | C1=NCC2C3NC3C2O1 | 124.143 | 32.4337 | -0.6163 | 3 | 1 |
95,062 | 2.76264 | 1.49589 | 1.20208 | 1.0894 | 85.05 | -0.2451 | 0.0794 | 0.3245 | 1,147.111 | 0.20839 | -388.29253 | -388.284469 | -388.283524 | -388.324519 | 33.233 | CC1CC2CC(C2)CO1 | CC1CC2CC(CO1)C2 | false | CC1CCC2CC(C1)C2 | C1CC2CC(CO1)C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
109,848 | 3.44853 | 0.86604 | 0.80682 | 4.5763 | 73.4 | -0.2382 | -0.0136 | 0.2247 | 1,468.5424 | 0.156148 | -460.131569 | -460.121548 | -460.120604 | -460.167705 | 35.022 | COC1C(O)C1CC=O | COC1C(O)C1CC=O | true | CCCC1C(C)C1CC | C1CC1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
68,772 | 2.53652 | 1.77045 | 1.2829 | 1.0653 | 66.25 | -0.2497 | 0.0107 | 0.2604 | 981.3363 | 0.123541 | -475.016221 | -475.007941 | -475.006996 | -475.048732 | 31.523 | OC12CC1(O)C(=N)OC2 | N=C1OCC2(O)CC12O | false | CC1CCC2(C)CC12C | N=C1OCC2CC12 | 129.115 | 28.1953 | -1.14023 | 4 | 3 |
78,737 | 4.72484 | 1.12566 | 1.03268 | 3.3535 | 77.59 | -0.2488 | -0.0308 | 0.218 | 1,182.2077 | 0.14754 | -401.90406 | -401.896179 | -401.895235 | -401.936431 | 30.096 | CC1C2N3C1CC23C=O | CC1C2CC3(C=O)C1N23 | false | CCC12CC3C(C)C1C32 | C1C2CC3C1N23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
113,584 | 2.66866 | 1.20187 | 1.0267 | 1.1429 | 85.95 | -0.2309 | 0.0748 | 0.3058 | 1,300.7632 | 0.206394 | -388.282567 | -388.273367 | -388.272423 | -388.316979 | 35.049 | COC1CC11CCCC1 | COC1CC12CCCC2 | false | CCC1CC12CCCC2 | C1CCC2(C1)CC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
91,479 | 2.68284 | 1.68326 | 1.26572 | 2.0376 | 74.33 | -0.2472 | 0.0156 | 0.2628 | 1,010.7801 | 0.1358 | -421.767422 | -421.759731 | -421.758787 | -421.799302 | 30.919 | OC1CC2CC1(O2)C#C | C#CC12CC(CC1O)O2 | false | CCC12CC(CC1C)C2 | C1CC2CC1O2 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
55,611 | 2.2972 | 1.20751 | 0.87938 | 11.1762 | 86.37 | -0.1848 | -0.0488 | 0.136 | 1,289.1141 | 0.111769 | -412.993011 | -412.98339 | -412.982446 | -413.027763 | 33.983 | CC(=[NH2+])N[C-](C#N)C#N | CC(=[NH2+])N[C-](C#N)C#N | true | CCC(CC)CC(C)C | 122.131 | 30.2111 | -1.66735 | 2 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.