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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
77,063 | 3.21847 | 1.059 | 0.87239 | 2.6116 | 66.52 | -0.2665 | 0.002 | 0.2685 | 1,263.2004 | 0.111993 | -453.972336 | -453.963477 | -453.962533 | -454.006837 | 31.035 | OC1C(CC#N)NC1=O | N#CCC1NC(=O)C1O | false | CCCC1CC(C)C1C | O=C1CCN1 | 126.115 | 28.1675 | -1.24062 | 3 | 2 |
33,582 | 2.2098 | 1.65022 | 1.20899 | 4.154 | 62.88 | -0.3127 | -0.0405 | 0.2722 | 1,015.5681 | 0.089229 | -452.742018 | -452.734122 | -452.733177 | -452.775145 | 27.617 | N#CC1(COCO1)C#N | N#CC1(C#N)COCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 124.099 | 25.861 | -0.22334 | 4 | 0 |
126,075 | 3.88537 | 1.11694 | 1.02714 | 3.8276 | 71.51 | -0.2643 | -0.0202 | 0.2441 | 1,181.7915 | 0.124142 | -437.858221 | -437.850455 | -437.849511 | -437.891242 | 28.648 | CC1OC1C1=NOC=C1 | CC1OC1c1ccon1 | false | CC1CC1C1CCCC1 | c1cc(C2CO2)no1 | 125.127 | 29.791 | 1.1344 | 3 | 0 |
35,658 | 3.96363 | 0.9971 | 0.88049 | 2.9531 | 77.18 | -0.2727 | -0.0592 | 0.2135 | 1,266.3938 | 0.100165 | -399.523083 | -399.514925 | -399.513981 | -399.556529 | 29.308 | C#CC1OCC(=C1)C#N | C#CC1C=C(C#N)CO1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 119.123 | 32.269 | 0.46838 | 2 | 0 |
32,320 | 2.71985 | 1.50659 | 0.97534 | 2.4468 | 72.69 | -0.2258 | -0.0508 | 0.175 | 1,131.4848 | 0.113966 | -453.992715 | -453.984832 | -453.983888 | -454.025522 | 29.052 | OCC1=NC=CNC1=O | O=c1[nH]ccnc1CO | false | CCC1CCCCC1C | O=c1cncc[nH]1 | 126.115 | 30.7805 | -0.7378 | 3 | 2 |
108,653 | 1.97086 | 1.68345 | 0.98014 | 4.88 | 79.74 | -0.2614 | -0.0309 | 0.2304 | 1,235.5978 | 0.15867 | -423.097289 | -423.088036 | -423.087092 | -423.131703 | 33.368 | CCC1=C(C)COC1=O | CCC1=C(C)COC1=O | true | CCC1C(C)CCC1C | O=C1C=CCO1 | 126.155 | 33.95 | 1.2697 | 2 | 0 |
48,748 | 2.81554 | 1.66351 | 1.17539 | 3.5091 | 68.64 | -0.2515 | -0.0777 | 0.1738 | 992.8479 | 0.101179 | -436.689879 | -436.682578 | -436.681634 | -436.721776 | 27.168 | O=CC12NC1C=CC2=O | O=CC12NC1C=CC2=O | true | CCC12CC1CCC2C | O=C1C=CC2NC12 | 123.111 | 29.8657 | -0.9652 | 3 | 1 |
51,619 | 5.74384 | 0.74311 | 0.71186 | 2.6435 | 74.31 | -0.2331 | -0.0289 | 0.2043 | 1,557.6482 | 0.145147 | -439.03281 | -439.023994 | -439.023049 | -439.067522 | 31.574 | O=CCN1CC2(CO2)C1 | O=CCN1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1NCC12CO2 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
29,664 | 3.41576 | 1.35929 | 0.97843 | 1.5896 | 72.92 | -0.2169 | -0.0471 | 0.1699 | 1,113.7721 | 0.101296 | -432.900348 | -432.891966 | -432.891022 | -432.934866 | 29.193 | CN1C(=N)OC=C1C#N | Cn1c(C#N)coc1=N | false | CCC1CCC(C)C1C | N=c1[nH]cco1 | 123.115 | 28.2487 | -0.03075 | 4 | 1 |
126,498 | 3.42436 | 1.33571 | 1.02151 | 3.8198 | 77.52 | -0.252 | 0.0216 | 0.2737 | 1,171.639 | 0.149939 | -398.124944 | -398.117005 | -398.116061 | -398.158149 | 29.166 | CCC1CC2=NC=NN12 | CCC1Cc2ncnn21 | false | CCC1CC2CCCC12 | c1nc2n(n1)CC2 | 123.159 | 33.054 | 0.7853 | 3 | 0 |
124,787 | 3.53809 | 1.093 | 0.8855 | 4.0751 | 79.29 | -0.2347 | 0.0165 | 0.2513 | 1,340.332 | 0.159181 | -419.233001 | -419.22344 | -419.222496 | -419.269015 | 33.915 | CC(O)C1=NN(C)C=C1 | CC(O)c1ccn(C)n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 126.159 | 33.8418 | 0.4734 | 3 | 1 |
99,250 | 4.76535 | 0.68771 | 0.62663 | 2.5046 | 66.8 | -0.2586 | -0.0372 | 0.2214 | 1,712.8909 | 0.13437 | -492.33379 | -492.323828 | -492.322884 | -492.370315 | 34.829 | NC(=O)NCC(=O)CO | NC(=O)NCC(=O)CO | true | CCC(C)CCC(C)C | 132.119 | 29.6789 | -1.7839 | 3 | 3 | |
101,249 | 2.92802 | 0.85515 | 0.79982 | 0.0532 | 96.99 | -0.2543 | 0.0817 | 0.3361 | 1,668.1823 | 0.24972 | -353.564024 | -353.552526 | -353.551582 | -353.600358 | 43.167 | CCC(C)C1CC1(C)C | CCC(C)C1CC1(C)C | true | CCC(C)C1CC1(C)C | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
78,500 | 2.45898 | 1.59071 | 1.27177 | 1.7786 | 82.86 | -0.2205 | 0.0899 | 0.3104 | 1,125.1002 | 0.180963 | -387.044368 | -387.035337 | -387.034393 | -387.077445 | 34.807 | CC1C2C3(C)OC1C23C | CC1C2OC3(C)C1C23C | false | CC1C2CC3(C)C1C23C | C1C2OC3C1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
53,259 | 3.94388 | 0.82209 | 0.77859 | 3.5554 | 81.83 | -0.2461 | -0.0337 | 0.2125 | 1,509.553 | 0.131939 | -421.800485 | -421.790437 | -421.789493 | -421.836607 | 34.969 | CC#CC1CC1(O)C=O | CC#CC1CC1(O)C=O | true | CCCC1CC1(C)CC | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
13,916 | 3.73736 | 1.8706 | 1.54723 | 2.8319 | 62.16 | -0.258 | 0.0048 | 0.2628 | 843.4323 | 0.119387 | -399.77148 | -399.764467 | -399.763523 | -399.803212 | 25.549 | N=C1OCC11CCO1 | N=C1OCC12CCO2 | false | CC1CCC12CCC2 | N=C1OCC12CCO2 | 113.116 | 26.9787 | 0.15297 | 3 | 1 |
61,396 | 2.7582 | 0.91801 | 0.82774 | 2.0685 | 88.32 | -0.2537 | 0.0572 | 0.3108 | 1,526.2893 | 0.201292 | -388.267849 | -388.256481 | -388.255537 | -388.304124 | 42.611 | CC(CC(C)(C)O)C#C | C#CC(C)CC(C)(C)O | false | CCC(C)CC(C)(C)C | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
129,293 | 3.20203 | 1.49703 | 1.02011 | 4.1944 | 72.95 | -0.266 | -0.1174 | 0.1485 | 1,044.9825 | 0.078271 | -431.654793 | -431.647639 | -431.646695 | -431.68684 | 26.082 | N=C1ON=CC=C1C#N | N#Cc1ccnoc1=N | false | CCC1CCCCC1C | N=c1cccno1 | 121.099 | 27.0727 | 0.02575 | 4 | 1 |
129,379 | 4.07242 | 1.29057 | 0.98625 | 2.3489 | 68.72 | -0.2602 | -0.1098 | 0.1504 | 1,092.5062 | 0.089558 | -445.054589 | -445.046997 | -445.046053 | -445.087324 | 27.7 | NC(=N)C1=CN=NN=N1 | N=C(N)c1cnnnn1 | false | CC(C)C1CCCCC1 | c1cnnnn1 | 124.107 | 28.6381 | -1.44933 | 5 | 2 |
20,913 | 3.3757 | 1.96584 | 1.35135 | 2.3155 | 62.26 | -0.2373 | 0.0279 | 0.2652 | 899.4118 | 0.120823 | -396.015805 | -396.008369 | -396.007424 | -396.048213 | 26.686 | CCN1N=CN=C1O | CCn1ncnc1O | false | CCC1CCCC1C | c1nc[nH]n1 | 113.12 | 27.3608 | 0.0036 | 4 | 1 |
128,444 | 4.71922 | 1.05395 | 0.86625 | 1.953 | 62.66 | -0.2917 | -0.0594 | 0.2323 | 1,237.8664 | 0.087913 | -489.885521 | -489.877449 | -489.876504 | -489.919074 | 27.506 | COC(=O)C1=CON=N1 | COC(=O)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 128.087 | 25.6375 | -0.1438 | 5 | 0 |
131,039 | 2.79649 | 1.41149 | 0.93803 | 2.841 | 66.02 | -0.2931 | -0.1122 | 0.1809 | 1,115.9479 | 0.076967 | -468.810814 | -468.803306 | -468.802362 | -468.843556 | 25.662 | O=CN1N=NC=C1C=O | O=Cc1cnnn1C=O | false | CCC1CCCC1CC | c1c[nH]nn1 | 125.087 | 27.558 | -0.8711 | 5 | 0 |
77,404 | 2.24294 | 2.03832 | 1.28129 | 0.8104 | 64.01 | -0.226 | 0.0576 | 0.2836 | 965.7067 | 0.123229 | -474.913142 | -474.905121 | -474.904177 | -474.945104 | 31.427 | OC1C2(O)C3NC2C13O | OC1C2(O)C3NC2C13O | true | CC1C2(C)C3CC2C13C | C1C2C3NC2C13 | 129.115 | 26.6181 | -2.8229 | 4 | 4 |
5,363 | 5.60997 | 1.65911 | 1.28043 | 4.6347 | 63.96 | -0.26 | -0.0828 | 0.1772 | 865.363 | 0.085784 | -377.577014 | -377.570853 | -377.569909 | -377.607664 | 22.088 | O=CC1=NC=CC=N1 | O=Cc1ncccn1 | false | CCC1CCCCC1 | c1cncnc1 | 108.1 | 27.4195 | 0.2891 | 3 | 0 |
89,613 | 3.79696 | 1.12425 | 1.00129 | 2.705 | 76.11 | -0.2377 | 0.0188 | 0.2565 | 1,235.1936 | 0.159639 | -419.20376 | -419.194967 | -419.194022 | -419.237176 | 33.589 | CC1CC2(CN12)C(N)=O | CC1CC2(C(N)=O)CN12 | false | CC1CC2(C(C)C)CC12 | C1CN2CC12 | 126.159 | 32.7104 | -0.6817 | 2 | 1 |
69,533 | 2.97546 | 1.52869 | 1.40162 | 1.4813 | 81.49 | -0.2369 | 0.0986 | 0.3355 | 1,055.8334 | 0.182702 | -387.053701 | -387.045618 | -387.044674 | -387.08555 | 33.236 | CC12CC1C1(C)CC2O1 | CC12CC(O1)C1(C)CC21 | false | CC12CC(C1)C1(C)CC21 | C1C2OC1C1CC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
122,857 | 4.4741 | 0.54937 | 0.51346 | 1.7197 | 82.12 | -0.2517 | 0.0318 | 0.2836 | 2,197.6414 | 0.192072 | -441.479342 | -441.468254 | -441.46731 | -441.517217 | 37.825 | COCCCC(=N)OC | COCCCC(=N)OC | true | CCCCCC(C)CC | 131.175 | 35.8457 | 1.03667 | 3 | 1 | |
22,714 | 4.58678 | 0.96618 | 0.87899 | 2.6654 | 73.8 | -0.2566 | -0.0266 | 0.23 | 1,256.4287 | 0.100604 | -432.782209 | -432.774354 | -432.77341 | -432.814824 | 29.293 | ON=C1CC2(NC12)C#N | N#CC12CC(=NO)C1N2 | false | CCC1CC2(CC)CC12 | N=C1CC2NC12 | 123.115 | 29.1062 | -0.54552 | 4 | 2 |
95,006 | 3.03947 | 1.63604 | 1.33549 | 1.2152 | 74.02 | -0.2359 | 0.0692 | 0.3051 | 1,002.2533 | 0.160557 | -422.960832 | -422.953573 | -422.952629 | -422.992341 | 29.273 | CC1OCC2C3OC2C13 | CC1OCC2C3OC2C13 | true | CC1CCC2C3CC2C13 | C1OCC2C3OC2C13 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
4,337 | 3.69222 | 1.78347 | 1.22077 | 2.5058 | 78.27 | -0.2434 | -0.0195 | 0.2239 | 997.3598 | 0.143296 | -326.800711 | -326.792826 | -326.791882 | -326.833947 | 28.254 | CC1=CC(C)=CN=C1 | Cc1cncc(C)c1 | false | CC1CCCC(C)C1 | c1ccncc1 | 107.156 | 33.711 | 1.69844 | 1 | 0 |
90,764 | 3.10269 | 1.32445 | 1.14749 | 1.4654 | 84.44 | -0.244 | 0.0757 | 0.3197 | 1,197.4656 | 0.207259 | -388.297243 | -388.288555 | -388.287611 | -388.33056 | 34.282 | CC1CC2C1COC2C | CC1CC2C(C)OCC12 | false | CC1CC2C(C)CCC12 | C1CC2COCC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
83,380 | 2.73109 | 1.73827 | 1.52062 | 1.6455 | 74.46 | -0.2425 | 0.0597 | 0.3022 | 961.2363 | 0.160736 | -422.942092 | -422.93493 | -422.933986 | -422.973232 | 29.418 | CC1C2OCC11COC21 | CC1C2OCC13COC23 | false | CC1C2CCC13CCC23 | C1OC2CC13COC23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
24,866 | 2.49101 | 1.77786 | 1.09467 | 3.9177 | 68.92 | -0.2729 | -0.1077 | 0.1652 | 1,016.8452 | 0.091206 | -452.807747 | -452.800675 | -452.79973 | -452.839785 | 26.082 | O=C1NC(=O)N=CC=C1 | O=c1cccnc(=O)[nH]1 | false | CC1CCCCC(C)C1 | O=c1cccnc(=O)[nH]1 | 124.099 | 31.1277 | -0.8699 | 3 | 1 |
26,517 | 3.82469 | 1.5281 | 1.27477 | 3.3663 | 78.21 | -0.2162 | 0.0083 | 0.2246 | 1,007.557 | 0.13797 | -380.844939 | -380.837808 | -380.836864 | -380.876265 | 28.166 | CC12CC1N1C=CN=C21 | CC12CC1n1ccnc12 | false | CC12CC1C1CCCC12 | c1cn2c(n1)C1CC12 | 120.155 | 33.233 | 1.0992 | 2 | 0 |
94,158 | 2.17927 | 1.51378 | 1.29913 | 3.5713 | 71.44 | -0.2385 | -0.0286 | 0.2099 | 1,099.1239 | 0.156419 | -460.170087 | -460.160463 | -460.159519 | -460.204582 | 35.849 | CC(=O)C1(O)CCC1O | CC(=O)C1(O)CCC1O | true | CC(C)C1(C)CCC1C | C1CCC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
114,645 | 2.9043 | 1.32227 | 1.15769 | 2.4855 | 75.47 | -0.2258 | -0.0185 | 0.2074 | 1,148.7714 | 0.159265 | -423.018905 | -423.010746 | -423.009802 | -423.051788 | 31.328 | CCC1OC2CC1C2=O | CCC1OC2CC1C2=O | true | CCC1CC2CC1C2C | O=C1C2COC1C2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
63,774 | 3.29409 | 1.19216 | 1.04153 | 3.5647 | 77.03 | -0.2333 | -0.0226 | 0.2108 | 1,201.2628 | 0.156682 | -422.998388 | -422.989473 | -422.988529 | -423.031839 | 33.736 | CC1(C)OC2C(C=O)C12 | CC1(C)OC2C(C=O)C21 | false | CCC1C2CC(C)(C)C12 | C1OC2CC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
29,633 | 2.33021 | 1.91433 | 1.06497 | 4.6086 | 79.77 | -0.2195 | -0.0531 | 0.1664 | 1,091.6297 | 0.136977 | -418.072425 | -418.06415 | -418.063206 | -418.105426 | 30.659 | CN1C(=O)C=NC=C1C | Cc1cncc(=O)n1C | false | CC1CCCC(C)C1C | O=c1cncc[nH]1 | 124.143 | 34.215 | 0.08872 | 3 | 0 |
75,057 | 2.32045 | 1.62411 | 1.21281 | 3.2388 | 81.15 | -0.2067 | 0.0059 | 0.2126 | 1,114.0716 | 0.169691 | -403.211988 | -403.202322 | -403.201378 | -403.245838 | 36.209 | CC1=CNC(=O)C1(C)C | CC1=CNC(=O)C1(C)C | true | CC1CCC(C)C1(C)C | O=C1CC=CN1 | 125.171 | 35.6807 | 1.0462 | 1 | 1 |
45,741 | 2.93523 | 1.67696 | 1.28354 | 1.759 | 68.89 | -0.2701 | -0.032 | 0.238 | 982.3678 | 0.12578 | -437.925312 | -437.918057 | -437.917113 | -437.957268 | 27.562 | O=C1OC=NC11CCC1 | O=C1OC=NC12CCC2 | false | CC1CCCC12CCC2 | O=C1OC=NC12CCC2 | 125.127 | 31.166 | 0.4942 | 3 | 0 |
55,630 | 2.8058 | 1.00259 | 0.8892 | 2.1709 | 85.04 | -0.2461 | -0.0175 | 0.2286 | 1,417.1252 | 0.177358 | -387.087227 | -387.076095 | -387.075151 | -387.124581 | 40.27 | CC(=O)CC(C)(C)C#C | C#CC(C)(C)CC(C)=O | false | CCC(C)(C)CC(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
13,589 | 3.94381 | 1.42355 | 1.24823 | 1.5595 | 61.35 | -0.2537 | -0.0993 | 0.1544 | 963.1281 | 0.10515 | -419.678947 | -419.671292 | -419.670348 | -419.711304 | 27.643 | OC1CC1C(=O)C=O | O=CC(=O)C1CC1O | false | CCC(C)C1CC1C | C1CC1 | 114.1 | 25.1848 | -0.8648 | 3 | 1 |
15,361 | 5.72221 | 0.84345 | 0.79245 | 2.9466 | 76.95 | -0.2437 | -0.0181 | 0.2256 | 1,467.2542 | 0.175268 | -349.006094 | -348.996825 | -348.995881 | -349.041058 | 32.787 | CCC1CC1CC=O | CCC1CC1CC=O | true | CCCC1CC1CC | C1CC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
63,736 | 2.76498 | 1.29376 | 1.16827 | 2.7614 | 73.97 | -0.2282 | -0.0364 | 0.1919 | 1,141.0358 | 0.145375 | -439.059374 | -439.050156 | -439.049212 | -439.093723 | 34.032 | CC1(O)CC2(CN2)C1=O | CC1(O)CC2(CN2)C1=O | true | CC1C(C)(C)CC12CC2 | O=C1CCC12CN2 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
95,134 | 2.12705 | 1.86307 | 1.46074 | 3.3539 | 77.24 | -0.2376 | -0.0149 | 0.2228 | 1,016.2065 | 0.173151 | -403.151366 | -403.143408 | -403.142464 | -403.183636 | 31.462 | CC1CCC2NC1C2=O | CC1CCC2NC1C2=O | true | CC1CCC2CC1C2C | O=C1C2CCCC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
10,421 | 2.6157 | 1.90084 | 1.38499 | 3.2782 | 68.32 | -0.2817 | 0.0236 | 0.3053 | 944.2941 | 0.142449 | -363.864689 | -363.856547 | -363.855602 | -363.897278 | 29.841 | OCC1(CCC1)C#N | N#CC1(CO)CCC1 | false | CCC1(CC)CCC1 | C1CCC1 | 111.144 | 28.9828 | 0.67258 | 2 | 1 |
105,614 | 1.98956 | 1.33801 | 1.1943 | 1.505 | 84.74 | -0.2548 | 0.0417 | 0.2965 | 1,222.6318 | 0.180822 | -387.046925 | -387.037088 | -387.036143 | -387.081123 | 37.467 | CC1CCC1(CO)C#C | C#CC1(CO)CCC1C | false | CCC1(CC)CCC1C | C1CCC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
59,368 | 2.82864 | 1.17223 | 1.06324 | 1.448 | 87.29 | -0.2424 | 0.016 | 0.2584 | 1,291.1211 | 0.205859 | -388.311037 | -388.3014 | -388.300456 | -388.345212 | 37.133 | CC(O)C1CC(C)C=C1 | CC1C=CC(C(C)O)C1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 126.199 | 38.0918 | 1.5794 | 1 | 1 |
5,324 | 4.62022 | 1.41469 | 1.33944 | 1.9596 | 61.94 | -0.25 | -0.0039 | 0.246 | 946.9814 | 0.119516 | -399.829091 | -399.821672 | -399.820728 | -399.861284 | 27.019 | CC(O)C1=COC=N1 | CC(O)c1cocn1 | false | CC(C)C1CCCC1 | c1cocn1 | 113.116 | 27.1368 | 0.7279 | 3 | 1 |
66,846 | 2.65261 | 2.0744 | 1.82071 | 1.9717 | 73.2 | -0.2211 | 0.0651 | 0.2862 | 865.0468 | 0.149582 | -401.889555 | -401.882993 | -401.882049 | -401.920047 | 27.505 | CC12C3C4C1OC2CN34 | CC12C3CN4C(C1O3)C42 | false | CC12C3CC4C(C1C3)C42 | C1C2OC3C2C2C3N12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
67,193 | 3.09895 | 1.58745 | 1.51909 | 4.077 | 57.01 | -0.2589 | -0.0194 | 0.2394 | 883.3903 | 0.089229 | -493.665687 | -493.659137 | -493.658192 | -493.696558 | 25.697 | OC12C3OC1C(=O)OC23 | O=C1OC2C3OC1C23O | false | CC1CC2C3CC1C23C | O=C1OC2C3OC1C23 | 128.083 | 23.4908 | -1.5761 | 4 | 1 |
35,490 | 3.2358 | 1.52477 | 1.46362 | 3.564 | 74.58 | -0.2388 | 0.0337 | 0.2725 | 949.6441 | 0.139339 | -380.841864 | -380.835141 | -380.834196 | -380.873007 | 27.008 | N#CC1CN2CC3C1C23 | N#CC1CN2CC3C1C32 | false | CCC1CC2CC3C1C23 | C1CN2CC3C1C32 | 120.155 | 31.444 | 0.06998 | 2 | 0 |
11,768 | 4.68905 | 1.7187 | 1.56475 | 1.7753 | 70.68 | -0.2483 | 0.0215 | 0.2698 | 850.505 | 0.131156 | -346.550211 | -346.543529 | -346.542585 | -346.580726 | 26.892 | C#CC12CC(CC1)O2 | C#CC12CCC(C1)O2 | false | CCC12CCC(C1)C2 | C1CC2CC1O2 | 108.14 | 30.288 | 0.9411 | 1 | 0 |
126,878 | 5.17718 | 0.88111 | 0.80727 | 1.7872 | 73.49 | -0.1916 | 0.0429 | 0.2345 | 1,420.944 | 0.136684 | -451.337202 | -451.328265 | -451.327321 | -451.371364 | 32.778 | CCN=C1NN=C(O)N1 | CCN=c1[nH]nc(O)[nH]1 | false | CCCC1CCC(C)C1 | N=c1[nH]cn[nH]1 | 128.135 | 30.7072 | -0.636 | 3 | 3 |
10,938 | 4.37254 | 1.46503 | 1.34771 | 5.0005 | 69.46 | -0.2564 | 0.0139 | 0.2703 | 952.4347 | 0.130712 | -342.756543 | -342.74912 | -342.748176 | -342.788146 | 27.896 | CC12CN1C(C2)C#N | CC12CC(C#N)N1C2 | false | CCC1CC2(C)CC12 | C1CN2CC12 | 108.144 | 29.129 | 0.35658 | 2 | 0 |
73,780 | 2.41209 | 1.73116 | 1.01466 | 3.6619 | 75.07 | -0.2307 | -0.0649 | 0.1658 | 1,103.4857 | 0.112728 | -454.021785 | -454.013201 | -454.012257 | -454.055524 | 31.193 | CC1=C(N)C(=O)OC1=N | CC1=C(N)C(=O)OC1=N | true | CC1CC(C)C(C)C1C | N=C1C=CC(=O)O1 | 126.115 | 30.7061 | -0.24683 | 4 | 2 |
80,251 | 2.47511 | 1.66328 | 1.30832 | 3.3705 | 65.81 | -0.2536 | 0.0171 | 0.2707 | 991.5939 | 0.125078 | -474.999496 | -474.991926 | -474.990982 | -475.031234 | 29.85 | OC1C2OC(=N)C1C2O | N=C1OC2C(O)C1C2O | false | CC1CC2C(C)C1C2C | N=C1OC2CC1C2 | 129.115 | 28.1033 | -1.28593 | 4 | 3 |
68,434 | 2.70485 | 1.63982 | 1.27559 | 1.3942 | 73.74 | -0.2496 | 0.0255 | 0.2752 | 1,010.8677 | 0.13506 | -421.761095 | -421.753198 | -421.752254 | -421.793153 | 31.414 | OC12CC(C1)OC2C#C | C#CC1OC2CC1(O)C2 | false | CCC1CC2CC1(C)C2 | C1OC2CC1C2 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
20,577 | 4.63883 | 1.50306 | 1.25304 | 2.8836 | 58.63 | -0.2838 | -0.0511 | 0.2327 | 937.4509 | 0.106514 | -415.816014 | -415.808534 | -415.807589 | -415.848464 | 26.543 | CC(O)C1=NON=C1 | CC(O)c1cnon1 | false | CC(C)C1CCCC1 | c1cnon1 | 114.104 | 24.9318 | 0.1229 | 4 | 1 |
124,786 | 3.69249 | 1.25925 | 1.03115 | 2.5735 | 68.69 | -0.2639 | -0.1031 | 0.1608 | 1,124.851 | 0.112038 | -450.101103 | -450.092965 | -450.092021 | -450.134677 | 29.118 | CC(O)C1=NC=NN=N1 | CC(O)c1ncnnn1 | false | CC(C)C1CCCCC1 | c1ncnnn1 | 126.119 | 28.2558 | -0.6801 | 5 | 1 |
53,894 | 1.92669 | 1.39958 | 1.10961 | 2.4301 | 72.45 | -0.245 | -0.0398 | 0.2051 | 1,183.0735 | 0.120907 | -437.903282 | -437.89339 | -437.892445 | -437.938961 | 35.071 | CC(=O)C(C#C)C(N)=O | C#CC(C(C)=O)C(N)=O | false | CCC(C(C)C)C(C)C | 125.127 | 32.1984 | -0.6899 | 2 | 1 | |
12,216 | 4.23842 | 1.49649 | 1.17053 | 4.5813 | 61.27 | -0.2426 | -0.0418 | 0.2009 | 974.1948 | 0.107324 | -415.886553 | -415.878711 | -415.877767 | -415.919197 | 27.158 | NC1CN(C=O)C1=O | NC1CN(C=O)C1=O | true | CCC1CC(C)C1C | O=C1CCN1 | 114.104 | 25.7524 | -1.6877 | 3 | 1 |
5,929 | 4.03492 | 1.30211 | 1.2654 | 2.5276 | 65.83 | -0.2588 | -0.0425 | 0.2163 | 1,014.3774 | 0.138888 | -401.036348 | -401.027 | -401.026056 | -401.070383 | 32.757 | CC(C)(NC=O)C=O | CC(C)(C=O)NC=O | false | CCCC(C)(C)CC | 115.132 | 29.3427 | -0.2901 | 2 | 1 | |
53,348 | 3.84063 | 0.83469 | 0.75771 | 1.7118 | 82.84 | -0.2426 | 0.0255 | 0.2681 | 1,569.0373 | 0.146356 | -401.951744 | -401.94202 | -401.941075 | -401.988997 | 33.228 | CC#CC1CN=C(C)O1 | CC#CC1CN=C(C)O1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
38,460 | 3.9773 | 1.28522 | 1.17491 | 2.1497 | 74.22 | -0.2369 | 0.0738 | 0.3107 | 1,095.3026 | 0.16014 | -422.984297 | -422.976723 | -422.975779 | -423.017113 | 29.635 | C1C2OC3(CCOC3)C12 | C1CC2(CO1)OC1CC12 | false | C1CCC2(C1)CC1CC12 | C1CC2(CO1)OC1CC12 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
113,696 | 2.89272 | 0.93206 | 0.8763 | 1.9229 | 85.71 | -0.2467 | 0.0666 | 0.3133 | 1,488.861 | 0.215788 | -405.523143 | -405.512329 | -405.511385 | -405.558997 | 40.626 | CC(C)(C)C1NC1CO | CC(C)(C)C1NC1CO | true | CCC1CC1C(C)(C)C | C1CN1 | 129.203 | 37.2525 | 0.3652 | 2 | 2 |
67,059 | 2.94719 | 1.74542 | 1.43381 | 2.2309 | 75.34 | -0.2351 | -0.0112 | 0.2239 | 947.4512 | 0.134906 | -417.840422 | -417.832816 | -417.831872 | -417.872069 | 30.285 | CC12N3CC1(C3)OC2=N | CC12C(=N)OC13CN2C3 | false | CC1CC23CC(C2)C13C | N=C1OC23CN(C2)C13 | 124.143 | 31.5207 | -0.17943 | 3 | 1 |
29,986 | 3.43805 | 1.67216 | 1.13304 | 2.0184 | 78.02 | -0.184 | 0.024 | 0.2079 | 1,026.7698 | 0.128074 | -396.977379 | -396.970039 | -396.969095 | -397.009127 | 28.109 | CN1C=NC2=C1C=CN2 | Cn1cnc2[nH]ccc21 | false | CC1CCC2CCCC12 | c1nc2[nH]ccc2[nH]1 | 121.143 | 35.0647 | 0.9014 | 2 | 1 |
37,633 | 2.82376 | 2.22547 | 2.0122 | 1.2109 | 71.75 | -0.2388 | 0.0812 | 0.32 | 802.1225 | 0.152769 | -401.920667 | -401.914995 | -401.914051 | -401.950314 | 24.98 | C1C2C3OCC1C1C3N21 | C1OC2C3CC1C1C2N31 | false | C1CC2C3CC1C1C2C31 | C1OC2C3CC1C1C2N31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
133,658 | 2.34458 | 1.27784 | 1.00658 | 2.8447 | 60.74 | -0.2735 | 0.0678 | 0.3412 | 1,207.0263 | 0.141455 | -570.603937 | -570.593841 | -570.592897 | -570.63942 | 36.225 | CC(O)C(C)C(F)(F)F | CC(O)C(C)C(F)(F)F | true | CC(C)C(C)C(C)(C)C | 142.12 | 26.8998 | 1.5656 | 1 | 1 | |
115,710 | 2.333 | 1.05875 | 0.82572 | 0.0565 | 96.15 | -0.2767 | 0.0794 | 0.356 | 1,574.4057 | 0.251486 | -353.561726 | -353.55092 | -353.549976 | -353.597196 | 41.063 | CCC1CCC1C(C)C | CCC1CCC1C(C)C | true | CCC1CCC1C(C)C | C1CCC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
114,593 | 2.86286 | 1.17913 | 0.97062 | 3.7184 | 74.2 | -0.2485 | 0.0093 | 0.2578 | 1,217.3405 | 0.137082 | -417.967098 | -417.958821 | -417.957877 | -418.000272 | 31.125 | OCC1NC2CC12C#N | N#CC12CC1NC2CO | false | CCC1CC2CC12CC | C1NC2CC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
74,117 | 2.4866 | 1.75194 | 1.12197 | 4.7745 | 79.17 | -0.2368 | -0.0281 | 0.2087 | 1,091.792 | 0.149272 | -401.982538 | -401.974712 | -401.973768 | -402.014903 | 29.759 | CC1=CC(=O)N2CCC12 | CC1=CC(=O)N2CCC12 | true | CC1CC(C)C2CCC12 | O=C1C=CC2CCN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
39,313 | 2.83975 | 1.7199 | 1.30167 | 1.2494 | 81.26 | -0.2379 | 0.0774 | 0.3154 | 1,039.2821 | 0.18582 | -387.073071 | -387.065804 | -387.06486 | -387.104643 | 30.146 | C1C2COC3CCC3C12 | C1OC2CCC2C2CC12 | false | C1CC2CC2C2CCC12 | C1OC2CCC2C2CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
15,511 | 3.18971 | 1.93412 | 1.30997 | 3.5785 | 57.81 | -0.2674 | -0.0386 | 0.2287 | 887.2071 | 0.107409 | -419.73141 | -419.724251 | -419.723307 | -419.763645 | 25.07 | O=CC1CCOC1=O | O=CC1CCOC1=O | true | CCC1CCCC1C | O=C1CCCO1 | 114.1 | 25.13 | -0.2516 | 3 | 0 |
126,389 | 3.26149 | 1.10554 | 0.88243 | 2.9422 | 83.03 | -0.2385 | 0.0178 | 0.2563 | 1,391.2556 | 0.171021 | -399.380601 | -399.370626 | -399.369682 | -399.417125 | 34.456 | CCC1=NN(C)C(C)=N1 | CCc1nc(C)n(C)n1 | false | CCC1CC(C)C(C)C1 | c1nc[nH]n1 | 125.175 | 35.118 | 0.68592 | 3 | 0 |
13,098 | 3.70511 | 1.4945 | 1.20741 | 2.6141 | 66.72 | -0.252 | 0.0188 | 0.2708 | 1,015.0673 | 0.141814 | -400.980367 | -400.972248 | -400.971304 | -401.013633 | 29.402 | OC1CCC1OC=N | N=COC1CCC1O | false | CCCC1CCC1C | C1CCC1 | 115.132 | 28.8975 | 0.13337 | 3 | 2 |
42,185 | 3.12698 | 1.35353 | 1.11095 | 1.7851 | 73.44 | -0.2498 | -0.0709 | 0.1789 | 1,087.0942 | 0.110208 | -420.52447 | -420.516403 | -420.515458 | -420.559492 | 29.638 | O=C(C#C)C12CC(C1)O2 | C#CC(=O)C12CC(C1)O2 | false | CCC(C)C12CC(C1)C2 | C1C2CC1O2 | 122.123 | 30.678 | 0.1201 | 2 | 0 |
29,023 | 2.73427 | 1.6047 | 1.01123 | 3.0983 | 68.8 | -0.2624 | -0.0814 | 0.1809 | 1,061.8265 | 0.091272 | -452.820433 | -452.813346 | -452.812402 | -452.852297 | 25.892 | OC1=NC=NC=C1C=O | O=Cc1cncnc1O | false | CCC1CCCCC1C | c1cncnc1 | 124.099 | 29.0843 | -0.0053 | 4 | 1 |
62,080 | 2.84112 | 0.95821 | 0.77682 | 1.7393 | 71.35 | -0.2659 | -0.033 | 0.2329 | 1,447.7864 | 0.14463 | -476.234134 | -476.224053 | -476.223109 | -476.270663 | 34.897 | CC(=O)C(O)COC=N | CC(=O)C(O)COC=N | true | CCCCC(C)C(C)C | 131.131 | 31.4235 | -0.44003 | 4 | 2 | |
13,458 | 3.38145 | 1.26332 | 1.16024 | 1.8956 | 72.05 | -0.2258 | 0.0682 | 0.2941 | 1,161.4326 | 0.174855 | -386.113758 | -386.104184 | -386.10324 | -386.148511 | 34.067 | CCOC1C(C)C1O | CCOC1C(C)C1O | true | CCCC1C(C)C1C | C1CC1 | 116.16 | 30.5848 | 0.4021 | 2 | 1 |
68,157 | 3.54855 | 1.41381 | 1.20642 | 3.7353 | 81.39 | -0.2348 | -0.0488 | 0.1861 | 1,071.4635 | 0.160708 | -385.915487 | -385.90791 | -385.906966 | -385.947047 | 30.812 | CC12CC(C1)C(=O)C=C2 | CC12C=CC(=O)C(C1)C2 | false | CC1CCC2(C)CC1C2 | O=C1C=CC2CC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
132,026 | 2.42919 | 1.8507 | 1.05167 | 5.847 | 65.47 | -0.2076 | -0.0239 | 0.1837 | 1,012.799 | 0.090509 | -494.081547 | -494.07411 | -494.073166 | -494.113344 | 28.252 | NC1=C(F)NC=NC1=O | Nc1c(F)[nH]cnc1=O | false | CC1CCCC(C)C1C | O=c1cc[nH]cn1 | 129.094 | 29.2281 | -0.5088 | 3 | 2 |
4,748 | 7.21154 | 1.26372 | 1.07529 | 2.4881 | 67.1 | -0.2115 | -0.0457 | 0.1658 | 1,002.6273 | 0.096469 | -398.649172 | -398.642159 | -398.641214 | -398.680339 | 25.897 | OC1=CNC(C=O)=C1 | O=Cc1cc(O)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 111.1 | 27.845 | 0.5328 | 2 | 2 |
83,239 | 2.95014 | 1.34461 | 1.21038 | 2.2549 | 77.89 | -0.2179 | 0.0137 | 0.2316 | 1,120.5314 | 0.159569 | -423.010536 | -423.002283 | -423.001339 | -423.043134 | 32.195 | CC1=CC2C(O)C2OC1 | CC1=CC2C(O)C2OC1 | true | CC1CCC2C(C)C2C1 | C1=CC2CC2OC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
82,053 | 2.79449 | 1.49322 | 1.26459 | 2.0871 | 78.51 | -0.2127 | 0.0757 | 0.2884 | 1,078.9262 | 0.170789 | -403.072478 | -403.064238 | -403.063294 | -403.105307 | 31.788 | CN1C2CC2C11COC1 | CN1C2CC2C12COC2 | false | CC1C2CC2C12CCC2 | C1C2NC3(COC3)C12 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
59,223 | 2.52212 | 1.43533 | 1.19351 | 2.367 | 75.42 | -0.2409 | -0.0135 | 0.2274 | 1,123.1269 | 0.158337 | -423.016549 | -423.007792 | -423.006848 | -423.050143 | 33.327 | CC(O)C1C2CC2C1=O | CC(O)C1C(=O)C2CC21 | false | CC(C)C1C(C)C2CC21 | O=C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
117,672 | 2.73819 | 0.90689 | 0.82274 | 1.6598 | 89.03 | -0.2604 | 0.0793 | 0.3398 | 1,580.8899 | 0.226522 | -389.480188 | -389.469197 | -389.468253 | -389.516343 | 40.761 | CCCC(C)(C)C1CO1 | CCCC(C)(C)C1CO1 | true | CCCC(C)(C)C1CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
58,605 | 2.09616 | 1.31973 | 1.1076 | 4.2649 | 82.72 | -0.2142 | 0.0369 | 0.2511 | 1,243.6843 | 0.180955 | -383.254259 | -383.244194 | -383.24325 | -383.289605 | 36.844 | CN(C)C1(CC#N)CC1 | CN(C)C1(CC#N)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
29,862 | 3.03504 | 1.36404 | 0.95249 | 6.4744 | 84.84 | -0.207 | -0.0084 | 0.1986 | 1,223.3146 | 0.148602 | -402.014459 | -402.005742 | -402.004798 | -402.048077 | 31.974 | CN1C=CC(=O)C(C)=C1 | Cc1cn(C)ccc1=O | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 123.155 | 36.42 | 0.69372 | 2 | 0 |
58,160 | 3.26852 | 0.7174 | 0.62086 | 3.0065 | 84.4 | -0.2704 | -0.066 | 0.2044 | 1,788.1317 | 0.155238 | -423.005535 | -422.994612 | -422.993668 | -423.042855 | 37.566 | CC(C)C(O)C#CC=O | CC(C)C(O)C#CC=O | true | CCCCC(C)C(C)C | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
59,083 | 2.37644 | 1.18598 | 0.93702 | 3.7595 | 84.16 | -0.2438 | 0.0113 | 0.2551 | 1,359.8386 | 0.191769 | -404.355926 | -404.345422 | -404.344478 | -404.39139 | 37.904 | CC(C)C1C(C)N1C=O | CC(C)C1C(C)N1C=O | true | CCC1C(C)C1C(C)C | C1CN1 | 127.187 | 35.991 | 0.8715 | 1 | 0 |
28,339 | 3.19456 | 1.39372 | 0.97706 | 2.2473 | 85.61 | -0.1809 | -0.0226 | 0.1583 | 1,182.1393 | 0.137013 | -418.057239 | -418.048944 | -418.048 | -418.089738 | 32.244 | CC1=CC=C(N)C(=N)O1 | Cc1ccc(N)c(=N)o1 | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 124.143 | 33.7121 | 0.64969 | 3 | 2 |
130,388 | 4.2029 | 1.01834 | 0.9023 | 12.4851 | 70.55 | -0.2262 | 0.0128 | 0.239 | 1,275.6089 | 0.139022 | -447.442444 | -447.434329 | -447.433385 | -447.475684 | 29.706 | NC(C[NH3+])C1=N[N-]N=N1 | NC(C[NH3+])c1nn[n-]n1 | false | CCC(C)C1CCCC1 | c1nn[n-]n1 | 128.139 | 27.8305 | -2.9295 | 4 | 2 |
112,228 | 2.01309 | 1.50288 | 0.97736 | 3.5159 | 76.47 | -0.2404 | -0.0261 | 0.2144 | 1,226.337 | 0.132335 | -421.781365 | -421.772044 | -421.7711 | -421.816022 | 33.572 | COC1CC(=O)C1C#C | C#CC1C(=O)CC1OC | false | CCC1CC(C)C1CC | O=C1CCC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
24,604 | 4.7996 | 0.99919 | 0.89712 | 3.2599 | 81.68 | -0.2145 | 0.0361 | 0.2506 | 1,321.8884 | 0.162458 | -382.100513 | -382.092695 | -382.091751 | -382.134143 | 29.831 | C1CC(C1)C1=CNC=N1 | c1nc(C2CCC2)c[nH]1 | false | C1CCC(C2CCC2)C1 | c1nc(C2CCC2)c[nH]1 | 122.171 | 35.1797 | 1.6772 | 1 | 1 |
111,264 | 2.82247 | 1.35303 | 1.08417 | 2.9659 | 77.92 | -0.2164 | 0.0185 | 0.2349 | 1,170.6748 | 0.158333 | -419.165516 | -419.156424 | -419.155479 | -419.199427 | 34.183 | CCN1C2CC2(O)C1=N | CCN1C(=N)C2(O)CC12 | false | CCC1C(C)C2(C)CC12 | N=C1NC2CC12 | 126.159 | 33.4615 | -0.19743 | 2 | 2 |
32,959 | 4.19626 | 0.8995 | 0.75419 | 2.0916 | 72.63 | -0.1946 | 0.0409 | 0.2355 | 1,475.0031 | 0.136026 | -455.164987 | -455.155935 | -455.154991 | -455.199623 | 32.137 | COCC1=NC=C(O)N1 | COCc1ncc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 128.131 | 30.9655 | 0.2617 | 3 | 2 |
101,984 | 2.4616 | 1.02324 | 0.77049 | 0.71 | 87.25 | -0.2096 | -0.0654 | 0.1442 | 1,499.2895 | 0.157331 | -419.199906 | -419.189856 | -419.188911 | -419.235972 | 35.215 | CNC(C=O)=NC1CC1 | CNC(C=O)=NC1CC1 | true | CCC(CC)CC1CC1 | C1CC1 | 126.159 | 35.5807 | -0.0344 | 2 | 1 |
101,389 | 2.85903 | 1.07725 | 0.95534 | 1.2398 | 87.04 | -0.2285 | 0.0369 | 0.2654 | 1,377.7398 | 0.205318 | -388.297966 | -388.288165 | -388.287221 | -388.333078 | 36.308 | COC(C)C1CC=CC1 | COC(C)C1CC=CC1 | true | CCC(C)C1CCCC1 | C1=CCCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
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