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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
31,816 | 4.50939 | 0.97961 | 0.85753 | 2.7667 | 88.6 | -0.2056 | -0.0125 | 0.1931 | 1,390.4828 | 0.161269 | -382.140722 | -382.132069 | -382.131125 | -382.174423 | 32.91 | CCC1=NC=C(N)C=C1 | CCc1ccc(N)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 122.171 | 38.0274 | 1.2262 | 2 | 1 |
65,009 | 1.93035 | 1.72158 | 1.0597 | 3.1974 | 74.21 | -0.2746 | 0.005 | 0.2796 | 1,130.0168 | 0.121704 | -400.702477 | -400.693385 | -400.692441 | -400.736305 | 33.838 | OC1(CC1)C(C#C)C#N | C#CC(C#N)C1(O)CC1 | false | CCC(CC)C1(C)CC1 | C1CC1 | 121.139 | 32.1198 | 0.28428 | 2 | 1 |
97,799 | 3.61005 | 0.66861 | 0.59767 | 1.1128 | 91.17 | -0.2245 | 0.0552 | 0.2797 | 1,958.1516 | 0.180115 | -387.040795 | -387.03018 | -387.029236 | -387.078135 | 37.144 | CCC#CC1CC1OC | CCC#CC1CC1OC | true | CCCCC1CC1CC | C1CC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
37,959 | 2.59131 | 1.95037 | 1.41798 | 0.8816 | 78.16 | -0.2219 | 0.0846 | 0.3065 | 971.3319 | 0.17403 | -403.099409 | -403.092407 | -403.091462 | -403.130447 | 29.128 | C1C2C3C1COCCN23 | C1CN2C3CC(CO1)C32 | false | C1CCC2C3CC(C1)C23 | C1CN2C3CC(CO1)C32 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
10,639 | 2.46717 | 1.82964 | 1.2909 | 4.9781 | 73.29 | -0.2341 | 0.0318 | 0.2658 | 1,020.252 | 0.152947 | -343.975026 | -343.966059 | -343.965115 | -344.00845 | 32.493 | CNC1(CC1C)C#N | CNC1(C#N)CC1C | false | CCC1(CC)CC1C | C1CC1 | 110.16 | 31.1847 | 0.50798 | 2 | 1 |
129,355 | 4.03198 | 0.90988 | 0.84071 | 1.4283 | 72.12 | -0.2482 | 0.0102 | 0.2585 | 1,359.128 | 0.126328 | -434.075986 | -434.067751 | -434.066807 | -434.111138 | 28.89 | N=COCC1=CNN=C1 | N=COCc1cn[nH]c1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 125.131 | 32.1604 | 0.53337 | 3 | 2 |
49,322 | 2.44316 | 1.88038 | 1.06257 | 4.3354 | 63.6 | -0.2736 | -0.1145 | 0.159 | 1,006.469 | 0.07756 | -472.707893 | -472.700573 | -472.699629 | -472.740118 | 26.043 | O=CN1C(=O)C=CC1=O | O=CN1C(=O)C=CC1=O | true | CCC1C(C)CCC1C | O=C1C=CC(=O)N1 | 125.083 | 27.057 | -0.9322 | 3 | 0 |
85,954 | 2.69963 | 1.13366 | 1.00624 | 2.4735 | 86.16 | -0.2374 | -0.0078 | 0.2296 | 1,348.0471 | 0.203174 | -388.314334 | -388.303967 | -388.303023 | -388.349769 | 38.622 | CC1CC(C)(C1)C(C)=O | CC(=O)C1(C)CC(C)C1 | false | CC1CC(C)(C(C)C)C1 | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
8,370 | 4.69873 | 1.28928 | 1.17647 | 2.8807 | 72.94 | -0.2406 | -0.0196 | 0.221 | 1,064.1286 | 0.152094 | -347.802882 | -347.794874 | -347.793929 | -347.8356 | 30.308 | CC1CC11CC(=O)C1 | CC1CC12CC(=O)C2 | false | CC1CC2(C1)CC2C | O=C1CC2(CC2)C1 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
116,856 | 5.10244 | 0.54178 | 0.49436 | 0.9183 | 83.77 | -0.2524 | -0.0169 | 0.2355 | 2,214.9958 | 0.144646 | -439.034304 | -439.023762 | -439.022817 | -439.071796 | 35.267 | COCC#CC(=N)OC | COCC#CC(=N)OC | true | CCCCCC(C)CC | 127.143 | 34.3877 | 0.25987 | 3 | 1 | |
108,904 | 3.97192 | 0.97467 | 0.92099 | 2.716 | 71.92 | -0.2168 | -0.021 | 0.1958 | 1,312.15 | 0.13596 | -455.170351 | -455.161292 | -455.160348 | -455.205368 | 31.198 | CNC1=NC(CO1)C=O | CNC1=NC(C=O)CO1 | false | CCC1CCC(CC)C1 | C1=NCCO1 | 128.131 | 32.2987 | -0.8405 | 4 | 1 |
109,587 | 1.97713 | 1.42561 | 1.03724 | 1.0428 | 80.51 | -0.2534 | 0.0426 | 0.296 | 1,284.2278 | 0.204356 | -425.41504 | -425.404576 | -425.403632 | -425.449945 | 39.314 | CCC1C(O)C(C)C1O | CCC1C(O)C(C)C1O | true | CCC1C(C)C(C)C1C | C1CCC1 | 130.187 | 34.9586 | 0.3841 | 2 | 2 |
74,460 | 3.52942 | 1.24804 | 1.07752 | 2.9322 | 74.36 | -0.2381 | -0.0389 | 0.1991 | 1,145.6031 | 0.134259 | -421.789199 | -421.781063 | -421.780119 | -421.822095 | 30.525 | CC1=CC2(CC1O2)C=O | CC1=CC2(C=O)CC1O2 | false | CCC12CC(C)C(C1)C2 | C1=CC2CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
48,756 | 3.83291 | 1.22915 | 1.06559 | 0.9084 | 71.33 | -0.2606 | -0.0405 | 0.2201 | 1,113.9147 | 0.124029 | -437.902458 | -437.894733 | -437.893789 | -437.935007 | 29.119 | N=C1CC2CC2(O1)C=O | N=C1CC2CC2(C=O)O1 | false | CCC12CC(C)CC1C2 | N=C1CC2CC2O1 | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
112,155 | 3.30024 | 1.12561 | 0.89398 | 3.7749 | 71.99 | -0.2697 | -0.0429 | 0.2268 | 1,285.744 | 0.135398 | -459.017689 | -459.008932 | -459.007987 | -459.05152 | 31.733 | CC1=CC(CO)OC1=O | CC1=CC(CO)OC1=O | true | CCC1CC(C)C(C)C1 | O=C1C=CCO1 | 128.127 | 30.7228 | -0.1496 | 3 | 1 |
53,369 | 3.37255 | 0.93642 | 0.86194 | 2.8189 | 74.79 | -0.2624 | 0.0172 | 0.2796 | 1,398.7109 | 0.123413 | -437.868838 | -437.85989 | -437.858946 | -437.906252 | 30.803 | CC#CC1OCC(=N)O1 | CC#CC1OCC(=N)O1 | true | CCCC1CCC(C)C1 | N=C1COCO1 | 125.127 | 32.0017 | 0.35987 | 3 | 1 |
128,213 | 2.81189 | 1.48855 | 0.9793 | 3.223 | 78.27 | -0.2043 | -0.0294 | 0.1749 | 1,153.6938 | 0.126917 | -434.11591 | -434.107809 | -434.106864 | -434.148943 | 29.767 | CNC1=CC=NNC1=O | CNc1ccn[nH]c1=O | false | CCC1CCCCC1C | O=c1cccn[nH]1 | 125.131 | 34.4044 | -0.1884 | 3 | 2 |
99,882 | 1.93876 | 1.42524 | 1.1479 | 2.0412 | 80.31 | -0.2505 | 0.0468 | 0.2974 | 1,201.0497 | 0.168901 | -403.074217 | -403.06418 | -403.063236 | -403.108935 | 37.53 | CC(CO)(C#C)C1CN1 | C#CC(C)(CO)C1CN1 | false | CCC(C)(CC)C1CC1 | C1CN1 | 125.171 | 35.8165 | -0.41 | 2 | 2 |
67,492 | 2.49219 | 1.65625 | 1.23751 | 3.6013 | 74.17 | -0.2342 | 0.0142 | 0.2483 | 1,020.1793 | 0.124696 | -396.835732 | -396.827907 | -396.826963 | -396.867857 | 30.289 | NC12C(C#N)C1N1CC21 | N#CC1C2N3CC3C12N | false | CCC1C2C3CC3C12C | C1C2C1N1CC21 | 121.143 | 30.3034 | -1.09632 | 3 | 1 |
121,285 | 2.69483 | 0.99137 | 0.77699 | 1.5936 | 89.25 | -0.224 | 0.0255 | 0.2495 | 1,569.4968 | 0.204675 | -388.311132 | -388.301004 | -388.30006 | -388.346781 | 36.824 | CCCC1OCC=C1C | CCCC1OCC=C1C | true | CCCC1CCCC1C | C1=CCOC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
38,482 | 3.36531 | 1.70159 | 1.57906 | 2.5669 | 73.51 | -0.2171 | 0.0616 | 0.2787 | 907.2881 | 0.150196 | -401.867289 | -401.860742 | -401.859797 | -401.897741 | 27.82 | C1C23CC4NC4C12CO3 | C1C2NC2C23COC12C3 | false | C1C2CC34CCC3(C4)C12 | C1C2NC2C23COC12C3 | 123.155 | 31.0617 | -0.1104 | 2 | 1 |
76,579 | 2.83204 | 1.16396 | 1.13834 | 1.7905 | 78.44 | -0.2258 | 0.0564 | 0.2822 | 1,216.8167 | 0.183339 | -424.216826 | -424.208022 | -424.207078 | -424.25033 | 34.356 | OC1C(O)C11CCCC1 | OC1C(O)C12CCCC2 | false | CC1C(C)C12CCCC2 | C1CCC2(C1)CC2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
74,823 | 3.55652 | 1.30294 | 1.08121 | 3.4413 | 71.94 | -0.2696 | -0.0105 | 0.2592 | 1,102.8653 | 0.11268 | -416.825162 | -416.817427 | -416.816483 | -416.857477 | 28.884 | CC1=NC2CC2(O1)C#N | CC1=NC2CC2(C#N)O1 | false | CCC12CC(C)CC1C2 | C1=NC2CC2O1 | 122.127 | 30.943 | 0.46968 | 3 | 0 |
110,041 | 2.30384 | 1.52989 | 1.07677 | 1.2619 | 71.74 | -0.2301 | -0.0317 | 0.1984 | 1,167.1236 | 0.157363 | -460.16909 | -460.159785 | -460.15884 | -460.20336 | 33.649 | COC1C(C)OCC1=O | COC1C(=O)COC1C | false | CCC1C(C)CCC1C | O=C1CCOC1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
89,923 | 2.87467 | 1.30307 | 1.06619 | 4.3616 | 83.72 | -0.2807 | 0.0231 | 0.3038 | 1,195.9844 | 0.171828 | -366.012191 | -366.003643 | -366.002699 | -366.045529 | 32.766 | CC1CC2(CCC12)C#N | CC1CC2(C#N)CCC12 | false | CCC12CCC1C(C)C2 | C1CC2CCC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
113,397 | 3.93063 | 1.01079 | 0.93118 | 0.0943 | 91.43 | -0.2565 | 0.0941 | 0.3506 | 1,391.008 | 0.20631 | -351.090636 | -351.08198 | -351.081036 | -351.123963 | 34.274 | CCC1CC11C2CC1C2 | CCC1CC12C1CC2C1 | false | CCC1CC12C1CC2C1 | C1C2CC1C21CC1 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
61,724 | 5.09274 | 0.57468 | 0.53445 | 3.4727 | 85.56 | -0.2702 | -0.0511 | 0.219 | 1,930.112 | 0.121577 | -400.748922 | -400.739066 | -400.738122 | -400.785182 | 33.359 | CC(CC=O)C#CC#N | CC(C#CC#N)CC=O | false | CCCCC(C)CCC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
106,793 | 2.48955 | 1.5732 | 1.16744 | 0.928 | 84.09 | -0.2248 | 0.0204 | 0.2452 | 1,148.766 | 0.181527 | -387.081071 | -387.072019 | -387.071075 | -387.1144 | 34.809 | COC12CC1(C)CC=C2 | COC12C=CCC1(C)C2 | false | CCC12CCCC1(C)C2 | C1=CC2CC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
106,811 | 2.40446 | 1.50404 | 1.11996 | 2.1315 | 78.36 | -0.2228 | 0.0746 | 0.2974 | 1,179.5972 | 0.18182 | -424.219407 | -424.210284 | -424.20934 | -424.252904 | 35.239 | CCC12CC1(O)CCO2 | CCC12CC1(O)CCO2 | true | CCC12CCCC1(C)C2 | C1CC2CC2O1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
71,061 | 2.35603 | 1.71072 | 1.53262 | 1.0114 | 90.25 | -0.2023 | -0.0265 | 0.1758 | 1,037.7257 | 0.181877 | -349.867072 | -349.858624 | -349.857679 | -349.89933 | 33.652 | CC12CC3=CCC1C23C | CC12CC3=CCC1C32C | false | CC12CC3CCC1C32C | C1=C2CC3C(C1)C23 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
32,136 | 2.81365 | 1.43052 | 0.95405 | 0.8261 | 76.26 | -0.2144 | -0.0082 | 0.2062 | 1,178.6522 | 0.126004 | -437.960614 | -437.952852 | -437.951908 | -437.992945 | 29.455 | COC1=CC=CC(O)=N1 | COc1cccc(O)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 125.127 | 32.4538 | 0.7958 | 3 | 1 |
373 | 6.84522 | 2.20034 | 1.78254 | 2.8538 | 54.01 | -0.2695 | 0.0286 | 0.298 | 689.9612 | 0.119956 | -266.626759 | -266.619585 | -266.618641 | -266.657544 | 24.891 | CCC(N)C#N | CCC(N)C#N | true | CCC(C)CC | 84.122 | 23.8794 | 0.24728 | 2 | 1 | |
5,448 | 3.7435 | 1.93508 | 1.27567 | 5.1043 | 63.22 | -0.2148 | 0.0073 | 0.2221 | 860.2287 | 0.085915 | -377.577465 | -377.570723 | -377.569779 | -377.60834 | 25.185 | OC1=C(C=CN1)C#N | N#Cc1cc[nH]c1O | false | CCC1CCCC1C | c1cc[nH]c1 | 108.1 | 27.1725 | 0.59198 | 2 | 2 |
15,466 | 3.08715 | 2.12431 | 1.49196 | 3.7749 | 55.51 | -0.2952 | -0.0169 | 0.2783 | 808.6044 | 0.084935 | -414.668519 | -414.661758 | -414.660814 | -414.700014 | 23.705 | N=C1OCOC1C#N | N#CC1OCOC1=N | false | CCC1CCCC1C | N=C1COCO1 | 112.088 | 24.1647 | -0.13985 | 4 | 1 |
133,853 | 3.76654 | 1.88673 | 1.71541 | 2.8744 | 68.51 | -0.2087 | -0.0889 | 0.1198 | 806.6963 | 0.113228 | -416.642338 | -416.636198 | -416.635254 | -416.672291 | 26.155 | OC12C3C1N1CC3N=C21 | OC12C3=NC4CN3C1C42 | false | CC12C3CC4CC3C1C42 | C1C2N=C3C4C2C4N13 | 122.127 | 30.1568 | -1.1742 | 3 | 1 |
128,658 | 2.304 | 1.48875 | 0.91666 | 1.5723 | 77.74 | -0.1806 | 0.0349 | 0.2156 | 1,268.4633 | 0.147961 | -435.270993 | -435.261318 | -435.260374 | -435.305914 | 33.889 | COC1=NN(C)C=C1N | COc1nn(C)cc1N | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 127.147 | 34.1724 | 0.0109 | 4 | 1 |
108,753 | 2.21375 | 1.3089 | 0.86663 | 5.3937 | 80.12 | -0.2288 | -0.0353 | 0.1935 | 1,328.6736 | 0.158272 | -423.064661 | -423.055341 | -423.054397 | -423.099412 | 33.901 | CC1CC(=O)C=C1CO | CC1CC(=O)C=C1CO | true | CCC1CC(C)CC1C | O=C1C=CCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
62,578 | 3.41559 | 1.42777 | 1.28308 | 1.3319 | 82.59 | -0.2369 | 0.0722 | 0.3091 | 1,079.4311 | 0.184103 | -387.046265 | -387.038523 | -387.037579 | -387.077805 | 32.425 | CC1(O)C2C1C1CC2C1 | CC1(O)C2C3CC(C3)C21 | false | CC1(C)C2C3CC(C3)C21 | C1C2CC1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
130,504 | 4.11471 | 1.78096 | 1.24297 | 2.7471 | 68.58 | -0.2724 | -0.0876 | 0.1848 | 888.3171 | 0.081514 | -431.6941 | -431.688587 | -431.687643 | -431.723992 | 21.755 | O1N=CC2=C1N=CC=N2 | c1cnc2oncc2n1 | false | C1CCC2CCCC2C1 | c1cnc2oncc2n1 | 121.099 | 29.599 | 0.6178 | 4 | 0 |
40,716 | 4.64909 | 0.90405 | 0.89427 | 1.0224 | 87.39 | -0.2222 | 0.0882 | 0.3105 | 1,416.7063 | 0.19454 | -367.150836 | -367.142252 | -367.141308 | -367.184423 | 33.715 | C1CN1C1CC2(CC2)C1 | C1CN1C1CC2(CC2)C1 | true | C1CC1C1CC2(CC2)C1 | C1CN1C1CC2(CC2)C1 | 123.199 | 36.262 | 1.2446 | 1 | 0 |
119,404 | 4.15584 | 1.01569 | 0.94914 | 0.6861 | 79.37 | -0.2356 | 0.0862 | 0.3218 | 1,333.4648 | 0.182901 | -424.193686 | -424.185129 | -424.184185 | -424.227368 | 32.531 | COCC12CC(C1)CO2 | COCC12CC(CO1)C2 | false | CCCC12CCC(C1)C2 | C1OC2CC1C2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
85,773 | 3.04556 | 1.21209 | 0.9205 | 1.4846 | 76.06 | -0.2494 | -0.0028 | 0.2466 | 1,267.1801 | 0.148237 | -435.310495 | -435.301342 | -435.300398 | -435.344808 | 33.444 | CC1CN(C(N)=O)C1=N | CC1CN(C(N)=O)C1=N | true | CC(C)C1CC(C)C1C | N=C1CCN1 | 127.147 | 33.1801 | -0.00593 | 2 | 2 |
49,121 | 3.60273 | 1.2328 | 0.97794 | 0.8316 | 75.17 | -0.2545 | -0.1011 | 0.1534 | 1,142.3832 | 0.112857 | -420.655591 | -420.648192 | -420.647248 | -420.687787 | 27.774 | O=CC1=CC(=O)C2CC12 | O=CC1=CC(=O)C2CC12 | true | CCC1CC(C)C2CC12 | O=C1C=CC2CC12 | 122.123 | 30.751 | 0.3305 | 2 | 0 |
111,428 | 2.73736 | 1.41348 | 1.12782 | 0.3161 | 87.58 | -0.2406 | 0.0775 | 0.318 | 1,198.993 | 0.207844 | -351.139969 | -351.13167 | -351.130726 | -351.172646 | 33.775 | CCC1C2CC2C2CC12 | CCC1C2CC2C2CC12 | true | CCC1C2CC2C2CC12 | C1C2CC2C2CC12 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
8,705 | 2.58822 | 1.71525 | 1.36481 | 2.7024 | 64.6 | -0.2393 | -0.0259 | 0.2134 | 990.5469 | 0.149332 | -422.065881 | -422.05587 | -422.054926 | -422.100795 | 34.473 | COC(C)(CO)C=O | COC(C)(C=O)CO | false | CCC(C)(CC)CC | 118.132 | 28.5638 | -0.4173 | 3 | 1 | |
133,357 | 3.29386 | 1.47325 | 1.01796 | 5.5355 | 56.88 | -0.2651 | -0.0665 | 0.1986 | 1,021.7352 | 0.064596 | -529.970764 | -529.963046 | -529.962101 | -530.004026 | 26.996 | NC1=NC(=O)C(F)=NO1 | Nc1nc(=O)c(F)no1 | false | CC1CCC(C)C(C)C1 | O=c1cnocn1 | 131.066 | 24.9384 | -0.8489 | 5 | 1 |
31,158 | 2.05298 | 1.77076 | 1.00468 | 1.139 | 76.35 | -0.1648 | 0.0595 | 0.2243 | 1,174.8662 | 0.148192 | -435.270925 | -435.261121 | -435.260177 | -435.305152 | 35.77 | COC1=C(N)NC=C1N | COc1c(N)c[nH]c1N | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 127.147 | 36.1695 | 0.1877 | 3 | 3 |
123,492 | 5.03823 | 0.95308 | 0.90282 | 0.4308 | 70.28 | -0.2434 | -0.026 | 0.2174 | 1,289.533 | 0.125455 | -434.027927 | -434.020317 | -434.019373 | -434.061496 | 27.368 | C(N1CC1)C1=NOC=N1 | c1nc(CN2CC2)no1 | false | C1CCC(CC2CC2)C1 | c1nc(CN2CC2)no1 | 125.131 | 29.575 | -0.1148 | 4 | 0 |
121,210 | 2.6902 | 0.92942 | 0.77906 | 3.8073 | 79.29 | -0.242 | -0.0277 | 0.2142 | 1,541.7705 | 0.180544 | -424.215132 | -424.205181 | -424.204237 | -424.251397 | 34.826 | CCCC1COC1C=O | CCCC1COC1C=O | true | CCCC1CCC1CC | C1COC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
5,579 | 3.32208 | 1.94774 | 1.29037 | 2.3589 | 67.45 | -0.1794 | 0.0425 | 0.2219 | 930.8444 | 0.133162 | -376.123895 | -376.115898 | -376.114954 | -376.156456 | 29.193 | CNC1=C(N)NC=N1 | CNc1nc[nH]c1N | false | CCC1CCCC1C | c1c[nH]cn1 | 112.136 | 32.5468 | 0.0336 | 3 | 3 |
108,247 | 2.48361 | 1.33806 | 1.29772 | 2.5845 | 77.76 | -0.2429 | 0.0576 | 0.3005 | 1,141.1845 | 0.181789 | -424.196426 | -424.187272 | -424.186327 | -424.230384 | 34.713 | CC12CCC1(CO)OC2 | CC12CCC1(CO)OC2 | true | CCC12CCC1(C)CC2 | C1CC2OCC12 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
119,845 | 4.41008 | 1.00512 | 0.87585 | 0.9525 | 77.39 | -0.2348 | 0.0354 | 0.2702 | 1,370.7296 | 0.160465 | -419.199272 | -419.190914 | -419.18997 | -419.232737 | 31.087 | CCOC1=NCC2CN12 | CCOC1=NCC2CN12 | true | CCCC1CCC2CC12 | C1=NCC2CN12 | 126.159 | 34.422 | 0.0767 | 3 | 0 |
27,493 | 2.10284 | 1.86843 | 0.99013 | 3.6258 | 75.71 | -0.217 | -0.0042 | 0.2128 | 1,120.3458 | 0.114885 | -450.171187 | -450.163289 | -450.162345 | -450.203641 | 30.478 | NC1=CC(=N)NC(=N)O1 | N=c1cc(N)oc(=N)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ccoc(=N)[nH]1 | 126.119 | 29.1805 | -0.85116 | 4 | 4 |
98,038 | 5.74245 | 0.56235 | 0.51706 | 5.5758 | 80.58 | -0.2699 | -0.0623 | 0.2076 | 2,046.2996 | 0.121338 | -400.750467 | -400.740324 | -400.73938 | -400.788461 | 33.688 | CCC(=O)C#CCC#N | CCC(=O)C#CCC#N | true | CCCCCC(C)CC | 121.139 | 33.304 | 0.88258 | 2 | 0 | |
41,759 | 2.46179 | 1.86937 | 1.41801 | 1.8152 | 82.19 | -0.2263 | -0.031 | 0.1952 | 987.2623 | 0.161934 | -385.877652 | -385.870287 | -385.869342 | -385.909462 | 29.236 | C1OC2C=CC=CCC12 | C1=CCC2COC2C=C1 | false | C1CCC2CCC2CC1 | C1=CCC2COC2C=C1 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
56,488 | 2.1379 | 1.40934 | 0.88197 | 3.9375 | 80.88 | -0.2764 | 0.0043 | 0.2807 | 1,266.9584 | 0.120649 | -363.553088 | -363.543231 | -363.542287 | -363.58793 | 35.461 | CC(C#C)C(C#C)C#N | C#CC(C)C(C#C)C#N | false | CCC(C)C(CC)CC | 117.151 | 35.933 | 1.02868 | 1 | 0 | |
43,857 | 3.86119 | 1.05117 | 0.92579 | 2.199 | 78.3 | -0.2475 | 0.022 | 0.2695 | 1,253.4028 | 0.122598 | -400.697134 | -400.688918 | -400.687974 | -400.730114 | 31.404 | N=C1CC2(CC2C#C)O1 | C#CC1CC12CC(=N)O2 | false | CCC1CC12CC(C)C2 | N=C1CC2(CC2)O1 | 121.139 | 33.0997 | 0.77587 | 2 | 1 |
26,214 | 4.17297 | 0.95637 | 0.88642 | 5.1141 | 78.97 | -0.2236 | 0.0239 | 0.2475 | 1,383.1566 | 0.15967 | -419.248165 | -419.238819 | -419.237875 | -419.283219 | 33.714 | CC(O)C1=CN(C)C=N1 | CC(O)c1cn(C)cn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 126.159 | 33.8418 | 0.4734 | 3 | 1 |
132,102 | 3.07654 | 1.45847 | 0.99555 | 4.1684 | 70.55 | -0.233 | -0.0647 | 0.1684 | 1,105.0764 | 0.100344 | -478.004151 | -477.996295 | -477.99535 | -478.037339 | 28.241 | CC1=C(F)OC(=N)N=C1 | Cc1cnc(=N)oc1F | false | CC1CCC(C)C(C)C1 | N=c1nccco1 | 128.106 | 27.0527 | 0.60159 | 3 | 1 |
25,926 | 2.61962 | 1.63271 | 1.01849 | 1.6527 | 76.23 | -0.2313 | -0.0416 | 0.1897 | 1,134.2067 | 0.136322 | -418.081072 | -418.072594 | -418.07165 | -418.114376 | 31.081 | CC(=O)N1C=NC=C1C | CC(=O)n1cncc1C | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 124.143 | 33.2645 | 0.85162 | 3 | 0 |
17,242 | 4.44508 | 1.66491 | 1.62304 | 1.559 | 70.9 | -0.2251 | 0.0869 | 0.312 | 890.9333 | 0.153984 | -347.743367 | -347.736258 | -347.735314 | -347.774679 | 27.799 | CCC12OC3CC1C23 | CCC12OC3CC1C32 | false | CCC12CC3CC1C32 | C1C2OC3C1C23 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
3,234 | 5.62921 | 2.71215 | 2.3632 | 3.2974 | 52.71 | -0.2477 | 0.046 | 0.2936 | 596.0315 | 0.099958 | -344.35722 | -344.351352 | -344.350408 | -344.386523 | 22.618 | CC12OC1C1OC21 | CC12OC1C1OC12 | false | CC12CC1C1CC12 | O1C2C1C1OC21 | 98.101 | 21.939 | -0.0751 | 2 | 0 |
27,456 | 2.51226 | 1.64584 | 1.05142 | 5.2317 | 81.14 | -0.2224 | -0.0802 | 0.1422 | 1,086.2674 | 0.114027 | -416.823905 | -416.816338 | -416.815394 | -416.85604 | 28.959 | OC1=CC(=N)N=CC=C1 | N=c1cc(O)cccn1 | false | CC1CCCCC(C)C1 | N=c1cccccn1 | 122.127 | 31.7565 | 0.26667 | 3 | 2 |
38,967 | 2.87199 | 1.78051 | 1.51127 | 2.2049 | 72.56 | -0.236 | 0.0781 | 0.3141 | 943.5772 | 0.162697 | -423.025128 | -423.018166 | -423.017222 | -423.056688 | 27.859 | C1CC2CC3OC3C2O1 | C1CC2CC3OC3C2O1 | true | C1CC2CC3CC3C2C1 | C1CC2CC3OC3C2O1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
122,327 | 5.17549 | 0.68788 | 0.61892 | 2.2644 | 82.84 | -0.2254 | 0.0251 | 0.2505 | 1,827.8541 | 0.181144 | -424.220385 | -424.210519 | -424.209574 | -424.25665 | 34.285 | CCOCC1=CCOC1 | CCOCC1=CCOC1 | true | CCCCC1CCCC1 | C1=CCOC1 | 128.171 | 35.395 | 0.9795 | 2 | 0 |
90,707 | 3.12836 | 1.43676 | 1.12777 | 2.9116 | 76.16 | -0.2465 | 0.0086 | 0.2551 | 1,115.3451 | 0.160293 | -423.021793 | -423.013868 | -423.012924 | -423.054154 | 31.151 | CC1OC2C1C=CC2O | CC1OC2C(O)C=CC12 | false | CC1CC2C(C)CCC12 | C1=CC2COC2C1 | 126.155 | 32.9718 | 0.3206 | 2 | 1 |
89,334 | 1.92318 | 1.73561 | 1.11456 | 3.6458 | 82.08 | -0.2319 | 0.0174 | 0.2493 | 1,161.1183 | 0.15898 | -382.055705 | -382.046695 | -382.045751 | -382.089083 | 34.073 | CC1NC2(C)CC12C#N | CC1NC2(C)CC12C#N | true | CCC12CC1(C)CC2C | C1NC2CC12 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
79,374 | 3.21034 | 1.3917 | 1.10546 | 2.5971 | 78 | -0.2598 | 0.0115 | 0.2713 | 1,106.0634 | 0.1365 | -380.788938 | -380.781352 | -380.780408 | -380.820954 | 29.296 | CC1C2N3CC2(C#N)C13 | CC1C2N3CC2(C#N)C13 | true | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
86,026 | 3.45259 | 1.18104 | 1.12176 | 2.7179 | 70.6 | -0.2738 | -0.032 | 0.2418 | 1,109.5063 | 0.12409 | -437.89726 | -437.888892 | -437.887947 | -437.930214 | 31.725 | OC1CC(O)(C=C1)C#N | N#CC1(O)C=CC(O)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 125.127 | 30.3266 | -0.43812 | 3 | 2 |
69,047 | 2.93704 | 1.18154 | 1.05058 | 3.6542 | 81.59 | -0.2334 | 0.0282 | 0.2615 | 1,236.5989 | 0.170563 | -403.152889 | -403.143808 | -403.142864 | -403.187126 | 33.983 | CC12CC1(CC2)NC=O | CC12CCC1(NC=O)C2 | false | CCCC12CCC1(C)C2 | C1CC2CC12 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
75,328 | 2.73599 | 1.67962 | 1.37856 | 0.0846 | 87.59 | -0.2163 | 0.0147 | 0.231 | 1,044.5594 | 0.185547 | -349.980765 | -349.973267 | -349.972323 | -350.01217 | 31.226 | CC1=CCC2CC1C=C2 | CC1=CCC2C=CC1C2 | false | CC1CCC2CCC1C2 | C1=CC2C=CC(C1)C2 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
104,901 | 1.93991 | 1.64542 | 1.04339 | 2.6551 | 82.73 | -0.2438 | 0.0245 | 0.2683 | 1,209.0947 | 0.168243 | -403.095486 | -403.085447 | -403.084503 | -403.129637 | 38.09 | CC1(C)NC1(CO)C#C | C#CC1(CO)NC1(C)C | false | CCC1(CC)CC1(C)C | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
87,354 | 2.12184 | 1.22854 | 0.88737 | 3.2075 | 74.72 | -0.2504 | -0.0506 | 0.1998 | 1,325.8294 | 0.144568 | -439.082725 | -439.072991 | -439.072046 | -439.118429 | 33.915 | CC1NC1(CC=O)C=O | CC1NC1(C=O)CC=O | false | CCCC1(CC)CC1C | C1CN1 | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
97,610 | 3.43805 | 0.63154 | 0.57179 | 3.9983 | 87.16 | -0.2442 | 0.0271 | 0.2714 | 1,992.8873 | 0.168659 | -403.157477 | -403.146437 | -403.145493 | -403.197045 | 37.545 | CCC#CC(C)NC=O | CCC#CC(C)NC=O | true | CCCCC(C)CCC | 125.171 | 36.7287 | 0.5343 | 1 | 1 | |
5,393 | 5.13187 | 1.57201 | 1.21471 | 1.8443 | 76.52 | -0.2002 | -0.0078 | 0.1924 | 975.6387 | 0.13337 | -342.848438 | -342.841228 | -342.840284 | -342.879981 | 26.922 | CNC1=NC=CC=C1 | CNc1ccccn1 | false | CCC1CCCCC1 | c1ccncc1 | 108.144 | 33.7837 | 1.1233 | 2 | 1 |
83,188 | 3.15562 | 1.29971 | 1.13074 | 5.0998 | 71.36 | -0.2274 | 0.0421 | 0.2695 | 1,107.8114 | 0.149891 | -439.108045 | -439.100077 | -439.099132 | -439.140727 | 30.914 | OC1C2CNC(=O)CC12 | O=C1CC2C(O)C2CN1 | false | CC1CCC2C(C)C2C1 | O=C1CC2CC2CN1 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
58,000 | 3.77326 | 0.7217 | 0.67765 | 3.0032 | 77.78 | -0.2508 | -0.03 | 0.2209 | 1,719.2198 | 0.168236 | -440.339998 | -440.329311 | -440.328366 | -440.377937 | 36.764 | CC(C)C(=O)CNC=O | CC(C)C(=O)CNC=O | true | CCCCC(C)C(C)C | 129.159 | 33.9117 | -0.0425 | 2 | 1 | |
56,185 | 4.48761 | 0.71582 | 0.65271 | 2.4624 | 84.65 | -0.2622 | 0.0368 | 0.299 | 1,779.4739 | 0.1937 | -404.351096 | -404.341225 | -404.340281 | -404.387154 | 35.6 | CC(=N)OCC1CCC1 | CC(=N)OCC1CCC1 | true | CC(C)CCC1CCC1 | C1CCC1 | 127.187 | 36.6937 | 1.80027 | 2 | 1 |
114,078 | 3.18321 | 1.09967 | 0.98499 | 0.058 | 92.75 | -0.2846 | 0.0863 | 0.3709 | 1,375.6225 | 0.230404 | -352.363924 | -352.35485 | -352.353906 | -352.397233 | 36.472 | CCC1CC2(C)CC1C2 | CCC1CC2(C)CC1C2 | true | CCC1CC2(C)CC1C2 | C1CC2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
19,912 | 4.03555 | 1.75655 | 1.55998 | 1.2076 | 71.1 | -0.2048 | 0.0755 | 0.2803 | 890.9233 | 0.153612 | -347.709616 | -347.702303 | -347.701359 | -347.741153 | 28.375 | COC1C2C3CC3C12 | COC1C2C3CC3C12 | true | CCC1C2C3CC3C12 | C1C2C1C1CC21 | 110.156 | 29.374 | 0.8971 | 1 | 0 |
89,119 | 6.13232 | 0.55339 | 0.53106 | 3.742 | 74.25 | -0.2584 | -0.0293 | 0.2291 | 2,033.4648 | 0.154833 | -460.134323 | -460.123982 | -460.123037 | -460.171771 | 34.697 | CC1OC1COCC=O | CC1OC1COCC=O | true | CCCCCC1CC1C | C1CO1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
73,409 | 2.58952 | 2.25147 | 1.57638 | 1.7372 | 80.16 | -0.2273 | 0.0783 | 0.3057 | 918.8471 | 0.173513 | -365.966807 | -365.959885 | -365.958941 | -365.997587 | 29.247 | CC12CCC3C1C1C2N31 | CC12CCC3C1C1C2N31 | true | CC12CCC3C4C(C31)C42 | C1CC2C3C1C1C3N21 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
13,905 | 2.73755 | 1.96635 | 1.42665 | 3.2025 | 68.92 | -0.2377 | 0.0455 | 0.2832 | 940.274 | 0.15316 | -381.142914 | -381.13403 | -381.133086 | -381.176109 | 32.525 | CC1C(C)N1C(N)=O | CC1C(C)N1C(N)=O | true | CC(C)C1C(C)C1C | C1CN1 | 114.148 | 30.3464 | 0.1577 | 1 | 1 |
88,612 | 3.47808 | 1.21399 | 1.11256 | 2.4467 | 83.89 | -0.2223 | 0.0704 | 0.2927 | 1,194.6797 | 0.184584 | -383.157345 | -383.149336 | -383.148392 | -383.190141 | 31.681 | CC1NC1C1C2CN1C2 | CC1NC1C1C2CN1C2 | true | CC1CC1C1C2CC1C2 | C1NC1C1C2CN1C2 | 124.187 | 35.2367 | -0.3393 | 2 | 1 |
105,622 | 2.08569 | 1.34126 | 1.18031 | 2.1047 | 77.46 | -0.2507 | 0.0317 | 0.2824 | 1,184.1713 | 0.156851 | -422.968573 | -422.958912 | -422.957967 | -423.002867 | 35.778 | CC1OCC1(CO)C#C | C#CC1(CO)COC1C | false | CCC1(CC)CCC1C | C1COC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
25,194 | 2.60385 | 1.7262 | 1.03804 | 6.2032 | 83.87 | -0.2196 | -0.0696 | 0.1501 | 1,076.3548 | 0.115398 | -416.837424 | -416.830017 | -416.829072 | -416.870254 | 28.045 | N=C1NC=CC=CC1=O | N=c1[nH]ccccc1=O | false | CC1CCCCCC1C | N=c1[nH]ccccc1=O | 122.127 | 32.9174 | -0.14563 | 2 | 2 |
83,468 | 2.98312 | 1.05652 | 0.95534 | 3.8697 | 76.52 | -0.2383 | -0.0202 | 0.2181 | 1,291.7134 | 0.157733 | -423.000464 | -422.991444 | -422.9905 | -423.035054 | 33.165 | OC1C2CCC12CC=O | O=CCC12CCC1C2O | false | CCCC12CCC1C2C | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
48,774 | 2.91979 | 1.50675 | 1.27074 | 3.059 | 72.46 | -0.252 | -0.0215 | 0.2305 | 1,020.4348 | 0.136497 | -421.816788 | -421.809531 | -421.808587 | -421.848489 | 28.541 | O=CC12CC1CC1OC21 | O=CC12CC1CC1OC12 | false | CCC12CC1CC1CC12 | C1C2CC2C2OC12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
133,864 | 2.83041 | 1.9984 | 1.41781 | 1.9977 | 91.95 | -0.1386 | -0.0638 | 0.0747 | 942.7307 | 0.158927 | -385.748296 | -385.74118 | -385.740236 | -385.779365 | 29.845 | C1C2CC3OC4CC1C234 | C1C2CC3OC4CC1C234 | true | C1C2CC3CC4CC1C234 | C1C2CC3OC4CC1C234 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
56,726 | 2.87249 | 1.2903 | 1.06261 | 3.4482 | 67.94 | -0.2847 | -0.0024 | 0.2823 | 1,112.0259 | 0.097962 | -436.622302 | -436.61341 | -436.612466 | -436.656382 | 31.987 | OC(C#N)C1(CO1)C#C | C#CC1(C(O)C#N)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 123.111 | 29.1358 | -0.72692 | 3 | 1 |
124,422 | 3.34805 | 1.17136 | 1.06758 | 3.7956 | 66.89 | -0.3084 | -0.0469 | 0.2615 | 1,133.4399 | 0.101537 | -432.880662 | -432.872704 | -432.871759 | -432.914505 | 27.67 | CC(C#N)C1=NC=NO1 | CC(C#N)c1ncno1 | false | CCC(C)C1CCCC1 | c1ncon1 | 123.115 | 28.326 | 0.69668 | 4 | 0 |
22,224 | 2.20724 | 1.04177 | 0.85745 | 2.9835 | 77.88 | -0.2561 | -0.0044 | 0.2517 | 1,425.4291 | 0.155737 | -456.307075 | -456.296394 | -456.29545 | -456.343849 | 37.096 | CC(OC=N)C(C)=NO | CC(=NO)C(C)OC=N | false | CCCC(C)C(C)CC | 130.147 | 34.2262 | 0.84867 | 4 | 2 | |
66,553 | 3.01976 | 2.01594 | 1.68972 | 1.5256 | 78.44 | -0.2274 | 0.0024 | 0.2299 | 876.258 | 0.149703 | -364.755812 | -364.749242 | -364.748298 | -364.786275 | 27.763 | CC12C3C4C(C=CC14)N23 | CC12C3C=CC4C3C1N42 | false | CC12C3CCC4C3C1C42 | C1=CC2C3C1C1C3N21 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
126,039 | 3.68638 | 1.10015 | 1.0857 | 3.7718 | 78.73 | -0.2257 | 0.024 | 0.2497 | 1,197.0929 | 0.150606 | -398.130807 | -398.122857 | -398.121912 | -398.163713 | 30.11 | CC1NC1C1=CC=NN1 | CC1NC1c1ccn[nH]1 | false | CC1CC1C1CCCC1 | c1cc(C2CN2)[nH]n1 | 123.159 | 33.9264 | 0.4425 | 2 | 2 |
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 |
22,394 | 6.15919 | 0.70468 | 0.65286 | 0.6576 | 82.62 | -0.2436 | 0.0042 | 0.2478 | 1,652.6977 | 0.144974 | -401.863209 | -401.853803 | -401.852859 | -401.898428 | 34.585 | ON=C1CC(CC#C)C1 | C#CCC1CC(=NO)C1 | false | CCCC1CC(CC)C1 | N=C1CCC1 | 123.155 | 35.3955 | 1.2499 | 2 | 1 |
116,819 | 2.16128 | 0.99466 | 0.72903 | 2.3055 | 77.93 | -0.2472 | 0.0115 | 0.2587 | 1,566.14 | 0.157112 | -456.328762 | -456.318296 | -456.317352 | -456.366535 | 34.839 | COC=NCCOC=N | COC=NCCOC=N | true | CCCCCCCCC | 130.147 | 35.1037 | 0.28477 | 4 | 1 | |
59,792 | 3.13145 | 1.11628 | 0.99865 | 1.5888 | 74.93 | -0.2371 | 0.0799 | 0.317 | 1,282.4468 | 0.18298 | -461.361005 | -461.352029 | -461.351085 | -461.394551 | 34.39 | CC(O)C1COCCO1 | CC(O)C1COCCO1 | true | CC(C)C1CCCCC1 | C1COCCO1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
50,904 | 6.99999 | 0.68546 | 0.62674 | 4.605 | 67.77 | -0.2678 | -0.0235 | 0.2443 | 1,651.7497 | 0.098236 | -473.839197 | -473.829859 | -473.828914 | -473.875113 | 31.39 | O=CNC(=O)OCC#C | C#CCOC(=O)NC=O | false | CCCCC(C)CCC | 127.099 | 29.3807 | -0.4978 | 3 | 1 | |
110,367 | 4.44831 | 1.06952 | 1.04251 | 1.0709 | 82.73 | -0.2349 | 0.0949 | 0.3297 | 1,252.6654 | 0.184387 | -387.034526 | -387.026827 | -387.025883 | -387.066702 | 31.092 | COC1C2C1C1CC2C1 | COC1C2C3CC(C3)C12 | false | CCC1C2C3CC(C3)C12 | C1C2CC1C1CC21 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.