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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
123,011 | 5.14412 | 0.4971 | 0.47973 | 1.0059 | 83.77 | -0.2576 | 0.0796 | 0.3372 | 2,317.4286 | 0.203382 | -425.408529 | -425.397502 | -425.396558 | -425.44623 | 38.639 | CC1OC1CCCCO | CC1OC1CCCCO | true | CCCCCC1CC1C | C1CO1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
38,897 | 2.59472 | 1.73526 | 1.45881 | 1.225 | 80.08 | -0.2183 | 0.0689 | 0.2873 | 1,009.4258 | 0.185625 | -387.061936 | -387.054557 | -387.053613 | -387.093486 | 30.547 | C1C2CC3CCC3OC12 | C1CC2OC3CC3CC12 | false | C1CC2CC3CC3CC12 | C1CC2OC3CC3CC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
120,549 | 5.15429 | 0.57491 | 0.55851 | 0.1251 | 97.65 | -0.2756 | 0.0884 | 0.364 | 2,174.9491 | 0.251463 | -353.56539 | -353.554423 | -353.553479 | -353.602201 | 40.536 | CCCC1CC(CC)C1 | CCCC1CC(CC)C1 | true | CCCC1CC(CC)C1 | C1CCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
98,478 | 2.35682 | 1.42735 | 1.01043 | 1.503 | 73.27 | -0.251 | 0.0121 | 0.2631 | 1,228.2281 | 0.156666 | -460.169265 | -460.159377 | -460.158432 | -460.20439 | 35.012 | COC(=O)C1(CC1)OC | COC(=O)C1(OC)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
35,288 | 4.10019 | 0.81749 | 0.73049 | 3.0828 | 74.04 | -0.2725 | 0.0124 | 0.2848 | 1,504.2485 | 0.135907 | -417.965535 | -417.956896 | -417.955952 | -418.000151 | 30.841 | N#CC1NC1CC1CO1 | N#CC1NC1CC1CO1 | true | CCC1CC1CC1CC1 | C1NC1CC1CO1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
76,166 | 2.1581 | 1.45001 | 1.21238 | 3.0487 | 70.66 | -0.2563 | 0.0225 | 0.2788 | 1,105.2528 | 0.132965 | -455.126985 | -455.116785 | -455.115841 | -455.161411 | 37.027 | CC1(O)C(O)C1(N)C#N | CC1(O)C(O)C1(N)C#N | true | CCC1(C)C(C)C1(C)C | C1CC1 | 128.131 | 29.162 | -1.66702 | 4 | 3 |
97,555 | 3.49803 | 0.66422 | 0.63925 | 1.3455 | 84.65 | -0.2575 | 0.0303 | 0.2877 | 1,858.3076 | 0.178529 | -424.194942 | -424.183398 | -424.182454 | -424.23295 | 40.698 | CCC(C)(O)C#CCO | CCC(C)(O)C#CCO | true | CCCCC(C)(C)CC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
22,327 | 2.41682 | 1.38697 | 0.88643 | 5.3706 | 79.48 | -0.203 | -0.048 | 0.155 | 1,226.0736 | 0.112461 | -453.941524 | -453.93319 | -453.932245 | -453.97442 | 31.488 | NC1=CC(=NO)C(=O)C1 | NC1=CC(=NO)C(=O)C1 | true | CCC1CC(C)CC1C | N=C1C=CCC1=O | 126.115 | 31.1159 | -0.368 | 4 | 2 |
8,313 | 6.02342 | 0.88505 | 0.8556 | 0.9795 | 80.07 | -0.2418 | 0.0876 | 0.3293 | 1,463.874 | 0.199053 | -350.198701 | -350.189351 | -350.188407 | -350.233215 | 34.123 | CCOC1CC(C)C1 | CCOC1CC(C)C1 | true | CCCC1CC(C)C1 | C1CCC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
119,236 | 2.08361 | 1.19724 | 0.87045 | 2.9954 | 74.09 | -0.249 | -0.0222 | 0.2267 | 1,376.0948 | 0.155573 | -460.140246 | -460.129945 | -460.129001 | -460.176357 | 35.731 | COCC1(CC1O)C=O | COCC1(C=O)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
133,069 | 3.50943 | 1.1135 | 0.8996 | 2.4486 | 73.23 | -0.2662 | -0.0368 | 0.2294 | 1,258.2548 | 0.125263 | -442.104298 | -442.096486 | -442.095542 | -442.137516 | 28.64 | CCC1=NC=NC(F)=C1 | CCc1cc(F)ncn1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 126.134 | 31.368 | 1.1781 | 2 | 0 |
108,008 | 3.60265 | 1.55938 | 1.3908 | 0.9913 | 77.8 | -0.2256 | 0.092 | 0.3176 | 991.1022 | 0.159893 | -385.803653 | -385.796438 | -385.795494 | -385.835223 | 29.354 | COC12CC3C4C(C14)C23 | COC12CC3C4C(C31)C42 | false | CCC12CC3C4C(C31)C42 | C1C2C3C1C1C2C31 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
45,257 | 3.0476 | 1.65565 | 1.33251 | 1.9197 | 70.81 | -0.2405 | -0.0276 | 0.2129 | 966.4063 | 0.136498 | -421.815665 | -421.808607 | -421.807663 | -421.847438 | 28.086 | O=C1CC2OC3CC3C12 | O=C1CC2OC3CC3C12 | true | CC1CC2CC3CC3C12 | O=C1CC2OC3CC3C12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
33,298 | 5.89445 | 0.73672 | 0.70084 | 1.8567 | 97.24 | -0.2292 | -0.0287 | 0.2005 | 1,588.8707 | 0.123365 | -363.511648 | -363.503343 | -363.502399 | -363.544863 | 31.403 | C#CC#CC12CN1CC2 | C#CC#CC12CCN1C2 | false | CCCCC12CCC1C2 | C1CN2CC12 | 117.151 | 35.53 | 0.0811 | 1 | 0 |
67,725 | 2.34679 | 1.9475 | 1.73737 | 2.3613 | 77.1 | -0.2453 | -0.0044 | 0.2409 | 907.3266 | 0.136318 | -384.709605 | -384.702208 | -384.701264 | -384.741007 | 29.747 | CC12C=CC(C=C1)C2=O | CC12C=CC(C=C1)C2=O | true | CC1C2CCC1(C)CC2 | O=C1C2C=CC1C=C2 | 120.151 | 34.884 | 1.3176 | 1 | 0 |
63,305 | 2.59072 | 1.52192 | 1.26141 | 2.5314 | 78.76 | -0.2394 | -0.0211 | 0.2183 | 1,087.6828 | 0.170355 | -403.160214 | -403.151748 | -403.150804 | -403.192702 | 33.679 | CC1(C)CC(=O)C2CN12 | CC1(C)CC(=O)C2CN21 | false | CC1CC(C)(C)C2CC12 | O=C1CCN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
16,631 | 2.98095 | 2.37746 | 1.54881 | 1.7205 | 67.2 | -0.2265 | -0.0245 | 0.202 | 842.4429 | 0.142593 | -363.867318 | -363.860093 | -363.859149 | -363.898681 | 27.739 | CC1N2CC2CC1=O | CC1C(=O)CC2CN21 | false | CC1CC2CC2C1C | O=C1CC2CN2C1 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
84,755 | 2.07495 | 1.95901 | 1.1917 | 4.6741 | 67.16 | -0.2365 | -0.0268 | 0.2097 | 1,020.8524 | 0.125253 | -475.057612 | -475.049429 | -475.048485 | -475.090314 | 31.218 | OC1C=CNC(=O)C1O | O=C1NC=CC(O)C1O | false | CC1CCCC(C)C1C | O=C1CCC=CN1 | 129.115 | 29.2963 | -1.6483 | 3 | 3 |
19,964 | 3.65263 | 1.86622 | 1.46638 | 2.6441 | 60.76 | -0.2406 | -0.0012 | 0.2394 | 856.9111 | 0.119424 | -399.782391 | -399.775315 | -399.774371 | -399.814251 | 25.6 | O=C1OCC1N1CC1 | O=C1OCC1N1CC1 | true | CC1CCC1C1CC1 | O=C1OCC1N1CC1 | 113.116 | 26.32 | -0.7726 | 3 | 0 |
93,599 | 5.02237 | 0.99534 | 0.85551 | 2.4499 | 75.35 | -0.2524 | -0.0243 | 0.2281 | 1,289.8329 | 0.123759 | -437.854223 | -437.84576 | -437.844816 | -437.887287 | 31.479 | OC1COC(=NC1)C#C | C#CC1=NCC(O)CO1 | false | CCC1CCC(C)CC1 | C1=NCCCO1 | 125.127 | 33.0938 | -0.5908 | 3 | 1 |
109,452 | 2.39138 | 1.48723 | 1.02092 | 2.0818 | 79.2 | -0.2257 | 0.027 | 0.2526 | 1,204.2601 | 0.158286 | -419.165609 | -419.156549 | -419.155605 | -419.19938 | 33.85 | COC1C(=N)NC11CC1 | COC1C(=N)NC12CC2 | false | CCC1C(C)CC12CC2 | N=C1CC2(CC2)N1 | 126.159 | 33.6244 | 0.11447 | 2 | 2 |
6,583 | 4.16817 | 1.8728 | 1.62445 | 1.4252 | 64.49 | -0.2318 | 0.0065 | 0.2383 | 813.1261 | 0.129857 | -383.69874 | -383.691735 | -383.690791 | -383.72917 | 28.787 | OC12CC(O)(C1)C=C2 | OC12C=CC(O)(C1)C2 | false | CC12CCC(C)(C1)C2 | C1=CC2CC1C2 | 112.128 | 28.2736 | -0.1878 | 2 | 2 |
42,607 | 2.65422 | 2.16658 | 1.48293 | 5.8122 | 66.98 | -0.248 | -0.0254 | 0.2226 | 858.9988 | 0.10298 | -432.844362 | -432.837937 | -432.836993 | -432.875193 | 25.657 | N=C1NC2C3C2C(=O)N13 | N=C1NC2C3C(=O)N1C23 | false | CC1CC2C3C(C)C1C23 | N=C1NC2C3C(=O)N1C23 | 123.115 | 28.7744 | -1.26643 | 2 | 2 |
45,810 | 2.89437 | 1.59419 | 1.0936 | 2.9611 | 76.33 | -0.2129 | 0.0157 | 0.2287 | 1,074.1718 | 0.139909 | -418.041908 | -418.034553 | -418.033609 | -418.073781 | 29.062 | O=C1NC=CC2CC2N1 | O=C1NC=CC2CC2N1 | true | CC1CCCC2CC2C1 | O=C1NC=CC2CC2N1 | 124.143 | 32.7024 | 0.2014 | 1 | 2 |
9,796 | 3.03229 | 1.65215 | 1.40327 | 3.8609 | 64.87 | -0.2717 | 0.0249 | 0.2966 | 939.9197 | 0.130109 | -379.906246 | -379.897806 | -379.896862 | -379.939165 | 31.008 | NC(C#N)C1(O)CC1 | N#CC(N)C1(O)CC1 | false | CCC(C)C1(C)CC1 | C1CC1 | 112.132 | 27.7722 | -0.63782 | 3 | 2 |
51,210 | 3.29873 | 1.36728 | 1.26594 | 3.3759 | 77.11 | -0.2497 | 0.0245 | 0.2742 | 1,054.7379 | 0.148476 | -401.898545 | -401.890948 | -401.890003 | -401.931328 | 29.332 | O=CNC12CC3C1CC23 | O=CNC12CC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3CC2C13 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
84,925 | 2.31187 | 1.62587 | 1.14574 | 1.7841 | 82.26 | -0.2326 | 0.0091 | 0.2417 | 1,143.9868 | 0.170997 | -403.153617 | -403.144561 | -403.143617 | -403.187384 | 33.767 | CC1N=COCC=C1C | CC1=CCOC=NC1C | false | CC1CCCCCC1C | C1=CCOC=NC1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
127,446 | 3.89423 | 1.10237 | 0.86853 | 7.219 | 80.45 | -0.255 | -0.0214 | 0.2336 | 1,286.0001 | 0.125095 | -396.977612 | -396.968902 | -396.967957 | -397.011428 | 30.704 | CN1N=C(C=C1C)C#N | Cc1cc(C#N)nn1C | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 121.143 | 32.66 | 0.6002 | 3 | 0 |
105,216 | 2.06177 | 1.5951 | 1.08547 | 5.7679 | 68.34 | -0.2501 | 0.0272 | 0.2773 | 1,137.0786 | 0.147788 | -476.240586 | -476.231545 | -476.230601 | -476.274368 | 33.792 | [NH3+]CC1(CC1O)C([O-])=O | [NH3+]CC1(C(=O)[O-])CC1O | false | CCC1(C(C)C)CC1C | C1CC1 | 131.131 | 25.8189 | -3.2708 | 3 | 2 |
72,211 | 3.3911 | 1.7631 | 1.40765 | 2.4687 | 76.8 | -0.205 | -0.0133 | 0.1917 | 934.0196 | 0.148881 | -401.868805 | -401.861811 | -401.860867 | -401.899584 | 29.244 | OC12CN3CC=C(C1)C23 | OC12CC3=CCN(C1)C32 | false | CC12CC3CCC(C1)C32 | C1=C2CC3CN(C1)C23 | 123.155 | 33.0108 | -0.2546 | 2 | 1 |
24,650 | 4.4881 | 1.27631 | 1.03297 | 1.4847 | 80.42 | -0.2297 | -0.0324 | 0.1972 | 1,125.3669 | 0.127396 | -396.957442 | -396.950352 | -396.949408 | -396.989424 | 26.727 | C1CN1C1=NC=CC=N1 | c1cnc(N2CC2)nc1 | false | C1CCC(C2CC2)CC1 | c1cnc(N2CC2)nc1 | 121.143 | 34.245 | 0.2966 | 3 | 0 |
18,330 | 3.20155 | 2.31926 | 1.58139 | 2.0433 | 63.58 | -0.2401 | -0.029 | 0.2111 | 813.0683 | 0.131427 | -383.747427 | -383.740703 | -383.739759 | -383.778812 | 25.443 | O=C1COC2CCC12 | O=C1COC2CCC12 | true | CC1CCC2CCC12 | O=C1COC2CCC12 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
35,947 | 3.53598 | 1.22091 | 0.9509 | 1.5933 | 72.45 | -0.2548 | 0.0047 | 0.2596 | 1,182.4859 | 0.124628 | -437.840538 | -437.832546 | -437.831602 | -437.873464 | 29.836 | C#CC1COCOC=N1 | C#CC1COCOC=N1 | true | CCC1CCCCCC1 | C1=NCCOCO1 | 125.127 | 33.017 | 0.0208 | 3 | 0 |
15,645 | 3.3627 | 1.80373 | 1.23662 | 3.2852 | 67.11 | -0.2397 | -0.0252 | 0.2145 | 968.9915 | 0.129335 | -383.749104 | -383.741237 | -383.740293 | -383.782209 | 28.001 | COC1C=CCC1=O | COC1C=CCC1=O | true | CCC1CCCC1C | O=C1CC=CC1 | 112.128 | 29.561 | 0.5304 | 2 | 0 |
94,205 | 2.92626 | 1.21985 | 1.10623 | 2.064 | 74.6 | -0.2417 | 0.0493 | 0.291 | 1,196.3719 | 0.169994 | -440.235483 | -440.226179 | -440.225234 | -440.269945 | 34.532 | CC1OCC1(O)C1CN1 | CC1OCC1(O)C1CN1 | true | CC1CCC1(C)C1CC1 | C1OCC1C1CN1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
4,315 | 4.23426 | 1.91035 | 1.31669 | 4.8832 | 60.77 | -0.2316 | -0.0423 | 0.1893 | 839.1723 | 0.085375 | -414.731149 | -414.72449 | -414.723546 | -414.761903 | 24.772 | NC1=CC(=O)OC=N1 | Nc1cc(=O)ocn1 | false | CC1CCCC(C)C1 | O=c1ccnco1 | 112.088 | 27.1854 | -0.383 | 4 | 1 |
74,741 | 2.50798 | 1.80757 | 1.38644 | 4.3215 | 72.42 | -0.2422 | -0.0162 | 0.226 | 980.0718 | 0.137777 | -421.872227 | -421.86508 | -421.864135 | -421.903718 | 28.347 | CC1=CC2CC1C(=O)O2 | CC1=CC2CC1C(=O)O2 | true | CC1CC2CC(C)C1C2 | O=C1OC2C=CC1C2 | 124.139 | 31.744 | 0.878 | 2 | 0 |
124,417 | 3.28917 | 1.0886 | 0.98308 | 5.2764 | 74.41 | -0.2559 | 0.0057 | 0.2617 | 1,223.4263 | 0.126285 | -396.966184 | -396.957902 | -396.956958 | -397.000334 | 29.821 | CC(C#N)C1=CNN=C1 | CC(C#N)c1cn[nH]c1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 121.143 | 32.6157 | 1.03678 | 2 | 1 |
76,262 | 2.42695 | 1.50259 | 1.03919 | 3.7384 | 79.26 | -0.2433 | -0.0476 | 0.1957 | 1,179.5717 | 0.158348 | -423.072977 | -423.063835 | -423.062891 | -423.106689 | 34.141 | CC1C(O)C(=O)C=C1C | CC1=CC(=O)C(O)C1C | false | CC1CC(C)C(C)C1C | O=C1C=CCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
103,704 | 2.90997 | 1.14318 | 0.96154 | 3.7225 | 80.78 | -0.274 | 0.0178 | 0.2919 | 1,294.5014 | 0.168276 | -403.154686 | -403.144477 | -403.143533 | -403.189483 | 37.669 | CCC1(C)CC1(O)C#N | CCC1(C)CC1(O)C#N | true | CCC1(C)CC1(C)CC | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
120,465 | 3.60716 | 0.83918 | 0.7368 | 3.8165 | 77.78 | -0.245 | 0.0331 | 0.2781 | 1,570.1307 | 0.170162 | -440.304084 | -440.293992 | -440.293048 | -440.339919 | 35.124 | CN1CC(CCO)C1=O | CN1CC(CCO)C1=O | true | CCCC1CC(C)C1C | O=C1CCN1 | 129.159 | 32.8298 | -0.543 | 2 | 1 |
124,201 | 4.29311 | 0.80791 | 0.79658 | 0.977 | 79.07 | -0.2575 | -0.003 | 0.2545 | 1,502.7653 | 0.125058 | -396.906428 | -396.897623 | -396.896679 | -396.943571 | 29.652 | CC#CCN1N=CC=N1 | CC#CCn1nccn1 | false | CCCCC1CCCC1 | c1cn[nH]n1 | 121.143 | 33.472 | 0.3014 | 3 | 0 |
17,379 | 3.85215 | 1.5271 | 1.26715 | 2.4382 | 71.1 | -0.2249 | 0.0724 | 0.2973 | 1,010.0486 | 0.165394 | -365.013109 | -365.004985 | -365.004041 | -365.04549 | 31.027 | CC(O)C1CC2NC12 | CC(O)C1CC2NC21 | false | CC(C)C1CC2CC21 | C1CC2NC12 | 113.16 | 30.4995 | -0.2725 | 2 | 2 |
25,585 | 6.52645 | 0.80811 | 0.72226 | 4.0034 | 68.47 | -0.2527 | -0.0099 | 0.2429 | 1,460.0295 | 0.113779 | -454.000365 | -453.992268 | -453.991324 | -454.035212 | 28.013 | O=CNCC1=NC=CO1 | O=CNCc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 126.115 | 29.4067 | -0.0794 | 3 | 1 |
39,917 | 3.21419 | 1.5982 | 1.40248 | 1.6957 | 80.52 | -0.2276 | 0.0064 | 0.234 | 993.0486 | 0.161409 | -385.860529 | -385.853555 | -385.852611 | -385.891556 | 29.272 | C1CC11C=CC2CC1O2 | C1=CC2(CC2)C2CC1O2 | false | C1CC2(CC2)C2CC1C2 | C1=CC2(CC2)C2CC1O2 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
125,624 | 2.00722 | 1.90235 | 0.98382 | 4.8276 | 75.34 | -0.2268 | 0.0018 | 0.2286 | 1,132.9106 | 0.11428 | -413.039256 | -413.03061 | -413.029666 | -413.072554 | 31.334 | CC1=NNC(N)=C1C#N | Cc1n[nH]c(N)c1C#N | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 122.131 | 32.4521 | 0.172 | 3 | 2 |
55,177 | 3.06652 | 1.28535 | 1.08343 | 3.3739 | 78.13 | -0.2365 | 0.0326 | 0.2691 | 1,174.9576 | 0.171796 | -403.156948 | -403.14816 | -403.147216 | -403.191287 | 33.043 | NC(=O)C1CC2CCC12 | NC(=O)C1CC2CCC21 | false | CC(C)C1CC2CCC21 | C1CC2CCC12 | 125.171 | 33.5154 | 0.5178 | 1 | 1 |
97,738 | 2.72119 | 0.83961 | 0.81497 | 1.5363 | 89.12 | -0.2337 | 0.0429 | 0.2766 | 1,593.2022 | 0.18008 | -387.056796 | -387.046016 | -387.045072 | -387.093929 | 38.173 | CCC#CC1C(C)C1O | CCC#CC1C(C)C1O | true | CCCCC1C(C)C1C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
3,890 | 7.85289 | 2.02596 | 1.65481 | 2.4321 | 50.98 | -0.2523 | -0.0243 | 0.228 | 706.6927 | 0.09201 | -356.685238 | -356.679015 | -356.67807 | -356.715969 | 21.376 | NCC1=NC=NO1 | NCc1ncno1 | false | CCC1CCCC1 | c1ncon1 | 99.093 | 22.1894 | -0.4717 | 4 | 1 |
54,218 | 2.18185 | 1.49716 | 1.31911 | 2.5156 | 73.01 | -0.2445 | -0.023 | 0.2215 | 1,083.8364 | 0.145641 | -439.133113 | -439.123559 | -439.122615 | -439.167681 | 34.251 | CC(=O)C1(C)CNC1=O | CC(=O)C1(C)CNC1=O | true | CC(C)C1(C)CCC1C | O=C1CCN1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
60,328 | 3.21949 | 0.7845 | 0.74645 | 2.3604 | 78.05 | -0.2503 | -0.0753 | 0.175 | 1,619.9014 | 0.168708 | -440.333319 | -440.322875 | -440.32193 | -440.37011 | 36.634 | CC(C)CNC(=O)C=O | CC(C)CNC(=O)C=O | true | CCC(C)CCC(C)C | 129.159 | 33.9117 | -0.0425 | 2 | 1 | |
54,353 | 2.00306 | 1.74773 | 1.18348 | 5.1186 | 70.68 | -0.251 | 0.0024 | 0.2533 | 1,072.2643 | 0.123779 | -437.861808 | -437.853309 | -437.852365 | -437.895354 | 31.368 | [O-]C(=O)C1(CC[NH2+]1)C#C | C#CC1(C(=O)[O-])CC[NH2+]1 | false | CCC1(C(C)C)CCC1 | C1C[NH2+]C1 | 125.127 | 27.9804 | -2.9246 | 2 | 1 |
8,339 | 4.75489 | 1.38923 | 1.31015 | 0.5596 | 77.51 | -0.2581 | 0.0555 | 0.3136 | 994.6275 | 0.153839 | -310.588069 | -310.580659 | -310.579715 | -310.619912 | 29.026 | C#CCC12CC(C1)C2 | C#CCC12CC(C1)C2 | true | CCCC12CC(C1)C2 | C1C2CC1C2 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
21,605 | 3.54533 | 2.27984 | 1.38908 | 3.1825 | 61.91 | -0.2258 | -0.0648 | 0.161 | 800.6802 | 0.084906 | -414.649058 | -414.642598 | -414.641654 | -414.679496 | 24.587 | NC1=CON=CC1=O | Nc1concc1=O | false | CC1CCCCC1C | O=c1cconc1 | 112.088 | 27.1854 | -0.383 | 4 | 1 |
91,344 | 3.13779 | 1.41367 | 1.18177 | 1.9715 | 69.14 | -0.2182 | 0.056 | 0.2742 | 1,063.9823 | 0.137517 | -455.148633 | -455.140758 | -455.139814 | -455.18115 | 30.56 | NC1=NC2C(O)CC2O1 | NC1=NC2C(O)CC2O1 | true | CC1CC2CC(C)C2C1 | C1=NC2CCC2O1 | 128.131 | 30.9072 | -1.1669 | 4 | 2 |
87,405 | 2.32594 | 1.50773 | 1.07473 | 1.4681 | 76.28 | -0.2 | 0.0674 | 0.2674 | 1,170.8036 | 0.168981 | -440.225263 | -440.215766 | -440.214822 | -440.259282 | 35.842 | CN1CC(O)C11CC1O | CN1CC(O)C12CC2O | false | CC1CC(C)C12CC2C | C1CC2(CC2)N1 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
89,495 | 2.89012 | 1.31652 | 1.12017 | 0.3543 | 92.67 | -0.22 | 0.0229 | 0.2429 | 1,231.7541 | 0.20624 | -351.151095 | -351.142269 | -351.141325 | -351.183958 | 35.437 | CC1CC2(C)CCC2=C1 | CC1C=C2CCC2(C)C1 | false | CC1CC2CCC2(C)C1 | C1=C2CCC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
45,597 | 2.85601 | 1.52737 | 1.1858 | 4.2757 | 71.71 | -0.2464 | 0.0277 | 0.2741 | 1,057.9544 | 0.150473 | -439.10958 | -439.102067 | -439.101122 | -439.141911 | 29.03 | O=C1NC2CCOCC12 | O=C1NC2CCOCC12 | true | CC1CC2CCCCC12 | O=C1NC2CCOCC12 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
54,230 | 2.28201 | 1.54058 | 1.29636 | 1.6779 | 68.99 | -0.2456 | 0.0105 | 0.2561 | 1,050.3495 | 0.135969 | -455.207927 | -455.198846 | -455.197902 | -455.241801 | 33.261 | CC1(CNC1=O)C(N)=O | CC1(C(N)=O)CNC1=O | false | CC(C)C1(C)CCC1C | O=C1CCN1 | 128.131 | 30.3111 | -1.3922 | 2 | 2 |
17,121 | 5.64996 | 1.22771 | 1.16525 | 3.6025 | 65.04 | -0.2428 | -0.0173 | 0.2255 | 1,028.0601 | 0.129444 | -383.722958 | -383.715588 | -383.714644 | -383.755161 | 27.221 | O=C1CC(C1)C1CO1 | O=C1CC(C2CO2)C1 | false | CC1CC(C2CC2)C1 | O=C1CC(C2CO2)C1 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
93,144 | 2.3748 | 1.49384 | 1.03591 | 1.252 | 85.66 | -0.2236 | 0.0236 | 0.2472 | 1,215.6057 | 0.182725 | -387.099066 | -387.089957 | -387.089013 | -387.132648 | 35.113 | CC1=CCC=CCC1O | CC1=CCC=CCC1O | true | CC1CCCCCC1C | C1=CCCC=CC1 | 124.183 | 38.1378 | 1.6436 | 1 | 1 |
22,882 | 2.77985 | 1.30463 | 0.99767 | 1.1929 | 79.47 | -0.2293 | -0.035 | 0.1943 | 1,202.9864 | 0.147014 | -439.058356 | -439.04937 | -439.048426 | -439.09207 | 33.694 | CC1C=CC(=NO)C1O | CC1C=CC(=NO)C1O | true | CCC1CCC(C)C1C | N=C1C=CCC1 | 127.143 | 33.5323 | 0.3834 | 3 | 2 |
112,331 | 2.80835 | 1.36569 | 1.01984 | 3.9297 | 68.08 | -0.2661 | 0.0033 | 0.2693 | 1,148.5998 | 0.137022 | -458.991084 | -458.983253 | -458.982309 | -459.023714 | 29.791 | OCC1OC(=O)C2CC12 | O=C1OC(CO)C2CC12 | false | CCC1CC(C)C2CC12 | O=C1OCC2CC12 | 128.127 | 28.5628 | -0.4598 | 3 | 1 |
132,135 | 3.07023 | 1.45568 | 0.98748 | 2.4825 | 59.7 | -0.2421 | -0.0798 | 0.1623 | 1,036.3489 | 0.06407 | -537.937882 | -537.930876 | -537.929932 | -537.969905 | 25.624 | FC1=C(F)C=NC(=N)O1 | N=c1ncc(F)c(F)o1 | false | CC1CCC(C)C(C)C1 | N=c1nccco1 | 132.069 | 22.2737 | 0.43227 | 3 | 1 |
90,327 | 2.48506 | 1.78562 | 1.26708 | 1.501 | 77.43 | -0.2336 | 0.0152 | 0.2488 | 1,028.4925 | 0.1604 | -423.001361 | -422.993462 | -422.992517 | -423.033461 | 31.634 | OC1CC2=CCC(O)C12 | OC1CC=C2CC(O)C21 | false | CC1CCC2CC(C)C12 | C1=C2CCC2CC1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
130,209 | 3.41331 | 1.16558 | 0.9112 | 2.5465 | 70.05 | -0.2132 | 0.0123 | 0.2255 | 1,219.4384 | 0.114156 | -450.130145 | -450.121735 | -450.120791 | -450.164178 | 30.344 | NC1=NNC=C1OC=N | N=COc1c[nH]nc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.119 | 32.4118 | -0.02223 | 4 | 3 |
84,035 | 2.65287 | 1.41075 | 1.13224 | 1.6377 | 81.84 | -0.2148 | 0.0763 | 0.2911 | 1,174.9189 | 0.196393 | -404.31427 | -404.305889 | -404.304945 | -404.346855 | 33.23 | CN1C2CCCOCC12 | CN1C2CCCOCC21 | false | CC1C2CCCCCC12 | C1COCC2NC2C1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
14,638 | 5.84018 | 0.69396 | 0.62505 | 5.2812 | 79.87 | -0.2681 | -0.0412 | 0.2268 | 1,678.834 | 0.093646 | -324.289287 | -324.280381 | -324.279436 | -324.32494 | 29.139 | CC#CCC#CC#N | CC#CCC#CC#N | true | CCCCCCCC | 103.124 | 31.456 | 0.92678 | 1 | 0 | |
57,361 | 2.04812 | 1.54374 | 1.19679 | 4.0731 | 85.8 | -0.2821 | 0.0381 | 0.3202 | 1,180.7289 | 0.192314 | -367.228173 | -367.218082 | -367.217138 | -367.262626 | 38.673 | CC(C)(C)C1(CC1)C#N | CC(C)(C)C1(C#N)CC1 | false | CCC1(C(C)(C)C)CC1 | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
131,193 | 3.35564 | 1.65363 | 1.11535 | 1.3567 | 75.44 | -0.2014 | -0.0124 | 0.189 | 1,015.1391 | 0.115236 | -416.825634 | -416.818706 | -416.817762 | -416.856823 | 27.135 | OC1=C2CC=CN2N=C1 | Oc1cnn2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cn2nccc2C1 | 122.127 | 32.9258 | 0.6155 | 3 | 1 |
87,120 | 2.35706 | 1.20836 | 1.14215 | 1.2315 | 88.58 | -0.2531 | 0.0667 | 0.3198 | 1,306.1105 | 0.225617 | -389.491896 | -389.480743 | -389.479799 | -389.527043 | 42.976 | CC1CC1(C)C(C)(C)O | CC1CC1(C)C(C)(C)O | true | CC1CC1(C)C(C)(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
40,857 | 5.05677 | 1.24911 | 1.15443 | 2.3634 | 75.82 | -0.2375 | 0.0722 | 0.3097 | 1,077.2881 | 0.148634 | -401.814662 | -401.807693 | -401.806749 | -401.846433 | 27.352 | C1C2C3N1C2C31COC1 | C1C2C3N1C2C31COC1 | true | C1CC2(C1)C1C3CC1C32 | C1C2C3N1C2C31COC1 | 123.155 | 31.024 | -0.3008 | 2 | 0 |
122,188 | 3.35674 | 0.7442 | 0.70899 | 1.5333 | 89.53 | -0.2391 | 0.0801 | 0.3191 | 1,784.5748 | 0.227379 | -389.490963 | -389.480193 | -389.479249 | -389.527612 | 39.269 | CCCCC1(C)CCO1 | CCCCC1(C)CCO1 | true | CCCCC1(C)CCC1 | C1COC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
51,661 | 4.09757 | 0.97885 | 0.90695 | 3.9296 | 74.38 | -0.2473 | 0.0179 | 0.2652 | 1,310.3903 | 0.14769 | -439.038932 | -439.030666 | -439.029722 | -439.073501 | 29.93 | N=COC1CC2OCC12 | N=COC1CC2OCC12 | true | CCCC1CC2CCC12 | C1CC2OCC12 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
7,777 | 3.07001 | 1.63904 | 1.1317 | 0.1754 | 84.68 | -0.2251 | 0.0365 | 0.2616 | 1,130.8333 | 0.201302 | -313.106659 | -313.098169 | -313.097225 | -313.139066 | 33.003 | CC1CCC=C(C)C1 | CC1=CCCC(C)C1 | false | CC1CCCC(C)C1 | C1=CCCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
51,256 | 4.40853 | 1.10149 | 1.01847 | 5.3295 | 76.53 | -0.2377 | -0.0191 | 0.2187 | 1,187.8813 | 0.138245 | -418.003445 | -417.996083 | -417.995138 | -418.035896 | 28.228 | O=CNC1=NC2CC1C2 | O=CNC1=NC2CC1C2 | true | CCCC1CC2CC1C2 | C1=NC2CC1C2 | 124.143 | 33.1467 | -0.0769 | 2 | 1 |
77,553 | 2.80248 | 1.32807 | 1.08116 | 2.7902 | 77.37 | -0.2455 | -0.0373 | 0.2082 | 1,177.1595 | 0.155798 | -422.977083 | -422.967725 | -422.966781 | -423.011488 | 34.306 | CC1C2(C)CC1(O2)C=O | CC1C2(C)CC1(C=O)O2 | false | CCC12CC(C)(C1)C2C | C1C2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
127,003 | 6.91283 | 0.80883 | 0.73074 | 1.8908 | 69.45 | -0.2266 | 0.0213 | 0.2479 | 1,505.8713 | 0.123494 | -475.019164 | -475.01061 | -475.009666 | -475.053183 | 30.861 | CCOC1=CC(O)=NO1 | CCOc1cc(O)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 129.115 | 29.3368 | 0.7789 | 4 | 1 |
52,183 | 5.99716 | 0.72806 | 0.67879 | 0.4564 | 67.52 | -0.2644 | -0.0003 | 0.264 | 1,562.8266 | 0.124152 | -475.07513 | -475.066544 | -475.0656 | -475.110188 | 30.038 | O=CNCC1CC(=O)O1 | O=CNCC1CC(=O)O1 | true | CCCCC1CC(C)C1 | O=C1CCO1 | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
44,677 | 3.40958 | 1.48005 | 1.13271 | 3.2875 | 75.5 | -0.2285 | -0.003 | 0.2255 | 1,061.221 | 0.138668 | -417.998448 | -417.991176 | -417.990231 | -418.03031 | 28.393 | N=C1OC2C=CCNC12 | N=C1OC2C=CCNC12 | true | CC1CC2CCCCC12 | N=C1OC2C=CCNC12 | 124.143 | 33.5304 | -0.10953 | 3 | 2 |
42,143 | 1.81837 | 1.76255 | 1.0201 | 1.4557 | 80.49 | -0.2372 | 0.0776 | 0.3148 | 1,234.2606 | 0.208279 | -425.398486 | -425.389778 | -425.388834 | -425.431451 | 34.369 | C1CCOCCOCC1 | C1CCOCCOCC1 | true | C1CCCCCCCC1 | C1CCOCCOCC1 | 130.187 | 35.489 | 1.2035 | 2 | 0 |
84,868 | 2.3906 | 1.54687 | 1.07338 | 0.0601 | 91.74 | -0.2301 | -0.0043 | 0.2258 | 1,197.3672 | 0.183661 | -349.95988 | -349.951394 | -349.95045 | -349.992566 | 33.726 | CC1C=CCC=CC=C1 | CC1C=CC=CCC=C1 | false | CC1CCCCCCC1 | C1=CCC=CCC=C1 | 120.195 | 41.201 | 2.6948 | 0 | 0 |
129,027 | 4.21396 | 1.42353 | 1.08362 | 5.8916 | 79.85 | -0.2185 | -0.0537 | 0.1648 | 1,055.654 | 0.114793 | -412.941444 | -412.934433 | -412.933489 | -412.973197 | 26.622 | N=C1C=C2CCN2N=N1 | N=c1cc2n(nn1)CC2 | false | CC1CCC2CCC2C1 | N=c1cc2n(nn1)CC2 | 122.131 | 29.5807 | -0.68633 | 4 | 1 |
11,517 | 5.11426 | 1.05408 | 0.93297 | 3.5374 | 68.94 | -0.287 | 0.0134 | 0.3004 | 1,220.5803 | 0.141362 | -363.855862 | -363.847272 | -363.846328 | -363.889663 | 30.731 | OC(CC1CC1)C#N | N#CC(O)CC1CC1 | false | CCC(C)CC1CC1 | C1CC1 | 111.144 | 28.9608 | 0.67098 | 2 | 1 |
66,807 | 3.66493 | 1.78336 | 1.76132 | 2.126 | 76.21 | -0.2172 | 0.0692 | 0.2864 | 867.5558 | 0.150127 | -364.744627 | -364.738411 | -364.737467 | -364.774791 | 26.71 | CC12C3C4C5C1C(C23)N45 | CC12C3C4C5C1C2C3N45 | false | CC12C3C4C5C4C1C2C53 | C12C3C1C1C4C2C3N14 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
15,906 | 2.48814 | 1.7584 | 1.2087 | 1.6127 | 78.02 | -0.2372 | 0.0805 | 0.3177 | 1,109.1288 | 0.198967 | -350.203087 | -350.193643 | -350.192699 | -350.237542 | 34.723 | CCC1C(C)OC1C | CCC1C(C)OC1C | true | CCC1C(C)CC1C | C1COC1 | 114.188 | 33.79 | 1.8198 | 1 | 0 |
45,200 | 3.43225 | 1.55368 | 1.31547 | 3.5471 | 76.3 | -0.2431 | 0.0136 | 0.2567 | 988.6704 | 0.151052 | -401.921325 | -401.91469 | -401.913746 | -401.95209 | 27.802 | O=C1NC2CC3CC12C3 | O=C1NC2CC3CC12C3 | true | CC1CC2CC3CC12C3 | O=C1NC2CC3CC12C3 | 123.155 | 31.7047 | 0.2849 | 1 | 1 |
108,336 | 2.63488 | 1.60799 | 1.29699 | 3.0527 | 73.48 | -0.2421 | 0.0536 | 0.2958 | 1,050.2945 | 0.158668 | -422.951376 | -422.943452 | -422.942508 | -422.983752 | 30.9 | CCC12COC1C1OC21 | CCC12COC1C1OC12 | false | CCC12CCC1C1CC12 | C1OC2C1C1OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
104,681 | 2.08538 | 1.64406 | 1.14213 | 1.1174 | 78.97 | -0.2537 | 0.0743 | 0.328 | 1,150.8364 | 0.182964 | -424.148971 | -424.139999 | -424.139055 | -424.182739 | 34.481 | OCC1(CO)C2CC1C2 | OCC1(CO)C2CC1C2 | true | CCC1(CC)C2CC1C2 | C1C2CC1C2 | 128.171 | 32.8186 | -0.0028 | 2 | 2 |
48,975 | 3.87348 | 1.52518 | 1.22831 | 2.9987 | 71.05 | -0.2495 | -0.0643 | 0.1852 | 968.9026 | 0.112412 | -416.707293 | -416.700362 | -416.699418 | -416.73867 | 26.778 | O=CC12CN=C3CC1N23 | O=CC12CN=C3CC1N32 | false | CCC12CCC3CC1C32 | C1N=C2CC3C1N23 | 122.127 | 31.341 | -0.5759 | 3 | 0 |
66,133 | 2.60534 | 1.51749 | 1.28144 | 3.2853 | 74.49 | -0.2363 | -0.0263 | 0.21 | 1,061.722 | 0.158529 | -423.021449 | -423.013044 | -423.0121 | -423.054472 | 32.092 | CC1(COC2CC12)C=O | CC1(C=O)COC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2O1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
48,835 | 3.58476 | 1.37349 | 1.16088 | 2.6235 | 70.35 | -0.2477 | -0.0285 | 0.2192 | 1,041.223 | 0.125001 | -437.894809 | -437.887267 | -437.886323 | -437.926965 | 28.338 | O=CC12CC1COC=N2 | O=CC12CC1COC=N2 | true | CCC12CCCCC1C2 | C1=NC2CC2CO1 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
2,405 | 3.68228 | 3.42332 | 2.27725 | 1.9429 | 58.91 | -0.2481 | 0.0028 | 0.2509 | 618.7961 | 0.113338 | -324.514429 | -324.508287 | -324.507343 | -324.544176 | 23.203 | CN1C2CC1C2=O | CN1C2CC1C2=O | true | CC1C2CC1C2C | O=C1C2CC1N2 | 97.117 | 24.963 | -0.3582 | 2 | 0 |
33,425 | 2.68616 | 1.08319 | 0.81616 | 4.395 | 78.71 | -0.2405 | 0.0017 | 0.2422 | 1,376.6079 | 0.134416 | -380.806612 | -380.797295 | -380.79635 | -380.841504 | 33.813 | C#CC(NC1CC1)C#N | C#CC(C#N)NC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
40,872 | 4.04666 | 1.45183 | 1.33786 | 2.8996 | 74.17 | -0.2338 | 0.0741 | 0.3079 | 986.1413 | 0.148964 | -401.840851 | -401.833959 | -401.833015 | -401.872341 | 27.56 | C1C2C3C2C2(COC2)N13 | C1C2C3C2C2(COC2)N13 | true | C1CC2(C1)C1CC3C1C32 | C1C2C3C2C2(COC2)N13 | 123.155 | 31.024 | -0.3008 | 2 | 0 |
92,311 | 2.36291 | 1.94618 | 1.25742 | 3.7851 | 71.48 | -0.2205 | 0.0021 | 0.2226 | 1,013.3969 | 0.149061 | -439.099349 | -439.091515 | -439.09057 | -439.131871 | 29.447 | CN1CC2COC(=O)C12 | CN1CC2COC(=O)C21 | false | CC1CCC2CC(C)C12 | O=C1OCC2CNC12 | 127.143 | 30.867 | -0.5266 | 3 | 0 |
85,757 | 3.43424 | 1.19555 | 1.02984 | 1.5434 | 73.17 | -0.2572 | 0.0446 | 0.3018 | 1,163.7566 | 0.135459 | -421.778484 | -421.770325 | -421.76938 | -421.811296 | 31.466 | OC1CC(C#C)C2OC12 | C#CC1CC(O)C2OC12 | false | CCC1CC(C)C2CC12 | C1CC2OC2C1 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
15,804 | 5.04521 | 1.02816 | 0.89377 | 2.8713 | 73.5 | -0.2446 | 0.0089 | 0.2535 | 1,329.8409 | 0.164163 | -365.069838 | -365.060749 | -365.059805 | -365.10477 | 31.738 | CCCC(=O)N1CC1 | CCCC(=O)N1CC1 | true | CCCC(C)C1CC1 | C1CN1 | 113.16 | 31.488 | 0.6287 | 1 | 0 |
90,940 | 2.93317 | 1.42201 | 1.39029 | 2.3936 | 73.79 | -0.2375 | 0.0719 | 0.3094 | 1,026.206 | 0.160427 | -422.996077 | -422.988296 | -422.987352 | -423.027837 | 31.62 | OC1CC2C3CC1C23O | OC1CC2C3CC1C23O | true | CC1CC2C3CC1C23C | C1CC2C3CC1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
63,793 | 3.48347 | 1.26774 | 1.17925 | 2.6364 | 72.94 | -0.2614 | 0.0233 | 0.2847 | 1,099.6044 | 0.146681 | -439.069977 | -439.061606 | -439.060661 | -439.102757 | 32.392 | CC1(O)CC2C1OC2=N | CC1(O)CC2C(=N)OC21 | false | CC1CC2C1CC2(C)C | N=C1OC2CCC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
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