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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
22,411 | 4.9573 | 0.88526 | 0.86148 | 1.7283 | 76.57 | -0.2436 | 0.0028 | 0.2464 | 1,369.039 | 0.146213 | -439.013327 | -439.004793 | -439.003849 | -439.047202 | 31.941 | ON=C1CC2(CCO2)C1 | ON=C1CC2(CCO2)C1 | true | CCC1CC2(CCC2)C1 | N=C1CC2(CCO2)C1 | 127.143 | 31.7555 | 0.7695 | 3 | 1 |
63,375 | 2.65378 | 1.30573 | 1.2207 | 1.2083 | 87.77 | -0.2297 | 0.0197 | 0.2494 | 1,215.7278 | 0.202538 | -388.319809 | -388.309623 | -388.308679 | -388.354048 | 39.403 | CC1(C)OC(C)(C)C=C1 | CC1(C)C=CC(C)(C)O1 | false | CC1(C)CCC(C)(C)C1 | C1=CCOC1 | 126.199 | 38.383 | 2.13 | 1 | 0 |
11,676 | 3.36349 | 1.8112 | 1.49015 | 1.6772 | 68.4 | -0.2475 | 0.0812 | 0.3287 | 914.0991 | 0.153391 | -384.877068 | -384.869255 | -384.868311 | -384.909123 | 29.713 | COC12CC(C1)C2O | COC12CC(C1)C2O | true | CCC12CC(C1)C2C | C1C2CC1C2 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
49,264 | 2.90028 | 1.23121 | 0.88068 | 6.0219 | 76.77 | -0.221 | -0.0354 | 0.1857 | 1,240.2394 | 0.124496 | -437.932406 | -437.924058 | -437.923114 | -437.966396 | 30.064 | O=CC1=CNCC(=O)C1 | O=CC1=CNCC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1CC=CNC1 | 125.127 | 31.7737 | -0.3684 | 3 | 1 |
67,198 | 2.84367 | 1.49 | 1.21199 | 4.18 | 79.96 | -0.2586 | 0.0359 | 0.2945 | 1,070.536 | 0.148672 | -364.784085 | -364.776347 | -364.775403 | -364.816238 | 30.104 | CC12C3CC1C(C#N)C23 | CC12C3CC1C2C3C#N | false | CCC1C2CC3C1C23C | C1C2CC3C1C23 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
87,942 | 4.11035 | 1.08285 | 0.97677 | 4.5835 | 69.51 | -0.2307 | 0.0622 | 0.2929 | 1,201.4113 | 0.137056 | -455.168522 | -455.160301 | -455.159356 | -455.201263 | 31.565 | OC1CC11CNC(=O)N1 | O=C1NCC2(CC2O)N1 | false | CC1CCC2(C1)CC2C | O=C1NCC2(CC2)N1 | 128.131 | 29.8892 | -1.1974 | 2 | 3 |
81,418 | 3.50154 | 1.20137 | 1.0695 | 3.4142 | 74.27 | -0.2457 | -0.0689 | 0.1768 | 1,124.5637 | 0.125656 | -437.847652 | -437.840398 | -437.839454 | -437.879562 | 28.273 | OC1C2NC1C(C=O)=C2 | O=CC1=CC2NC1C2O | false | CCC1CC2CC1C2C | C1=CC2CC1N2 | 125.127 | 30.8655 | -1.1734 | 3 | 2 |
48,360 | 2.9162 | 1.10933 | 0.99249 | 2.8078 | 83.38 | -0.2461 | -0.0217 | 0.2244 | 1,301.7018 | 0.182217 | -387.079817 | -387.070911 | -387.069967 | -387.1138 | 33.669 | O=CC1(CC1)C1CCC1 | O=CC1(C2CCC2)CC1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CC2)C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
55,373 | 2.83244 | 1.48096 | 1.34737 | 5.7837 | 70.61 | -0.2453 | 0.0255 | 0.2708 | 1,014.9673 | 0.150743 | -439.101532 | -439.09424 | -439.093296 | -439.133278 | 29.137 | [O-]C(=O)C1C[NH2+]C2CC12 | O=C([O-])C1C[NH2+]C2CC21 | false | CC(C)C1CCC2CC21 | C1CC2CC2[NH2+]1 | 127.143 | 27.1844 | -2.682 | 2 | 1 |
2,363 | 4.92833 | 1.87036 | 1.4747 | 2.5319 | 60.01 | -0.2417 | 0.0647 | 0.3064 | 840.2379 | 0.147529 | -346.829131 | -346.82134 | -346.820396 | -346.861508 | 27.652 | CC(O)C1COC1 | CC(O)C1COC1 | true | CC(C)C1CCC1 | C1COC1 | 102.133 | 25.9898 | 0.0136 | 2 | 1 |
13,359 | 6.20222 | 0.9895 | 0.90019 | 0.166 | 82.15 | -0.2386 | 0.0262 | 0.2648 | 1,313.8684 | 0.153856 | -310.661044 | -310.65258 | -310.651636 | -310.696057 | 30.02 | CC#CC1CC=CC1 | CC#CC1CC=CC1 | true | CCCC1CCCC1 | C1=CCCC1 | 106.168 | 35.314 | 1.9759 | 0 | 0 |
81,248 | 2.90343 | 1.57582 | 1.43861 | 0.4606 | 75.02 | -0.2421 | 0.078 | 0.3201 | 992.2294 | 0.161087 | -422.950506 | -422.943113 | -422.942169 | -422.982155 | 29.871 | OC1C2CC11CCOC21 | OC1C2CC13CCOC23 | false | CC1C2CC13CCCC23 | C1CC23CC(C2)C3O1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
96,010 | 2.49268 | 1.54867 | 1.17453 | 2.007 | 74.32 | -0.242 | 0.0839 | 0.3259 | 1,116.6144 | 0.172286 | -440.257462 | -440.248961 | -440.248017 | -440.291052 | 31.833 | CC1OCOC1C1CN1 | CC1OCOC1C1CN1 | true | CC1CCCC1C1CC1 | C1OCC(C2CN2)O1 | 129.159 | 32.0777 | -0.2804 | 3 | 1 |
71,547 | 2.53963 | 1.47454 | 1.3887 | 3.0357 | 81.5 | -0.2414 | -0.0259 | 0.2155 | 1,055.4928 | 0.158286 | -385.832552 | -385.824425 | -385.823481 | -385.865149 | 31.39 | CC12CC3C1CC23C=O | CC12CC3C1CC32C=O | false | CCC12CC3C1CC32C | C1C2C3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
69,973 | 2.55166 | 1.86146 | 1.37207 | 2.1538 | 71.32 | -0.2258 | 0.0588 | 0.2846 | 978.5374 | 0.146796 | -439.002466 | -438.994474 | -438.99353 | -439.034362 | 31.713 | CC12NC1C1OCC21O | CC12NC1C1OCC12O | false | CC12CCC1C1CC12C | C1OC2C1C1NC12 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
23,204 | 2.14619 | 1.57139 | 1.00092 | 1.5571 | 73.34 | -0.2382 | -0.0052 | 0.233 | 1,168.6392 | 0.135135 | -455.044107 | -455.035459 | -455.034515 | -455.077658 | 32.222 | OCC12CN1CC2=NO | OCC12CN1CC2=NO | true | CCC1CC2CC12CC | N=C1CN2CC12 | 128.131 | 30.6113 | -1.1231 | 4 | 2 |
101,311 | 2.08585 | 1.50749 | 1.02105 | 3.628 | 76.48 | -0.2425 | -0.0164 | 0.2261 | 1,221.0968 | 0.168601 | -440.253248 | -440.243301 | -440.242356 | -440.288873 | 35.57 | COC(C)C1NC1C=O | COC(C)C1NC1C=O | true | CCC(C)C1CC1CC | C1CN1 | 129.159 | 33.2467 | -0.4394 | 3 | 1 |
132,041 | 2.44453 | 1.87098 | 1.05982 | 4.2713 | 52.56 | -0.2735 | -0.0641 | 0.2094 | 959.3036 | 0.052827 | -557.833494 | -557.826763 | -557.825818 | -557.865145 | 24.174 | FC1=C(F)C(=O)N=CO1 | O=c1ncoc(F)c1F | false | CC1CCCC(C)C1C | O=c1ccocn1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
22,031 | 2.52566 | 1.60773 | 0.98239 | 3.9765 | 74.68 | -0.1784 | -0.0212 | 0.1571 | 1,101.9125 | 0.101801 | -469.954863 | -469.946937 | -469.945993 | -469.987113 | 30.088 | ON=C1C=NNC=C1O | ON=c1cn[nH]cc1O | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 127.103 | 27.602 | -0.5948 | 4 | 3 |
97,359 | 3.3852 | 0.8232 | 0.77847 | 3.1836 | 86.8 | -0.2467 | 0.0259 | 0.2727 | 1,581.6444 | 0.165791 | -403.109168 | -403.098275 | -403.097331 | -403.145153 | 39.192 | CN=COC(C)(C)C#C | C#CC(C)(C)OC=NC | false | CCCCC(C)(C)CC | 125.171 | 38.413 | 1.0729 | 2 | 0 | |
63,258 | 2.69755 | 1.46877 | 1.20144 | 5.2476 | 62.9 | -0.2808 | -0.0705 | 0.2103 | 1,055.8002 | 0.110507 | -494.984052 | -494.975764 | -494.97482 | -495.017031 | 30.484 | CC1(C)OC(=O)C(=O)O1 | CC1(C)OC(=O)C(=O)O1 | true | CC1CC(C)(C)CC1C | O=C1OCOC1=O | 130.099 | 26.263 | -0.1775 | 4 | 0 |
126,829 | 4.7706 | 1.14896 | 1.00934 | 4.1885 | 74.74 | -0.2486 | -0.0858 | 0.1628 | 1,165.5985 | 0.112161 | -446.217391 | -446.20945 | -446.208505 | -446.250414 | 28.909 | CCN1N=NC(=N)N=N1 | CCn1nnc(=N)nn1 | false | CCC1CCC(C)CC1 | N=c1nn[nH]nn1 | 126.123 | 27.1407 | -1.43253 | 6 | 1 |
9,208 | 6.14608 | 0.95912 | 0.86157 | 5.8007 | 63.16 | -0.2656 | -0.0343 | 0.2313 | 1,304.4063 | 0.127326 | -420.916373 | -420.907336 | -420.906392 | -420.951172 | 30.361 | CCC(=O)COC=O | CCC(=O)COC=O | true | CCCCC(C)CC | 116.116 | 27.314 | 0.1385 | 3 | 0 | |
15,228 | 2.42904 | 1.82983 | 1.31762 | 3.0783 | 72.73 | -0.2458 | 0.0145 | 0.2603 | 1,012.4336 | 0.152975 | -343.971363 | -343.962502 | -343.961558 | -344.004894 | 31.614 | CCC1C(C#N)N1C | CCC1C(C#N)N1C | true | CCC1C(C)C1CC | C1CN1 | 110.16 | 31.243 | 0.60258 | 2 | 0 |
15,195 | 8.33458 | 0.609 | 0.59512 | 1.3879 | 79.36 | -0.2614 | 0.0813 | 0.3427 | 1,894.2343 | 0.199491 | -350.190824 | -350.181076 | -350.180131 | -350.226369 | 34.7 | OCCCCC1CC1 | OCCCCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 114.188 | 33.6608 | 1.559 | 1 | 1 |
13,580 | 4.38581 | 1.32625 | 1.23422 | 3.4325 | 66.77 | -0.2585 | -0.0961 | 0.1624 | 990.5088 | 0.105915 | -378.703423 | -378.695495 | -378.694551 | -378.736153 | 27.753 | CN1CC1C(=O)C#N | CN1CC1C(=O)C#N | true | CCC(C)C1CC1C | C1CN1 | 110.116 | 27.038 | -0.60692 | 3 | 0 |
106,010 | 3.36006 | 1.71792 | 1.47323 | 0.6646 | 70.01 | -0.2307 | 0.0772 | 0.3079 | 925.3411 | 0.136043 | -421.726246 | -421.719258 | -421.718314 | -421.757668 | 27.837 | COC12C3C4C3C1OC24 | COC12C3OC1C1C3C12 | false | CCC12C3CC1C1C3C12 | O1C2C3C1C1C2C31 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
82,783 | 3.53958 | 1.76313 | 1.52201 | 1.2709 | 77.16 | -0.2061 | 0.0683 | 0.2744 | 928.0161 | 0.162298 | -381.999027 | -381.992457 | -381.991512 | -382.029585 | 27.707 | CN1C2CC3C4C1C2N34 | CN1C2CC3C4C1C2N34 | true | CC1C2CC3C4C1C2C34 | C1C2NC3C2N2C1C32 | 122.171 | 33.159 | -0.4923 | 2 | 0 |
113,284 | 2.43535 | 1.21654 | 0.94205 | 3.3343 | 76.49 | -0.237 | -0.0534 | 0.1836 | 1,271.1867 | 0.134541 | -418.004346 | -417.994981 | -417.994036 | -418.038843 | 33.265 | CNC1CC1(C=O)C#N | CNC1CC1(C#N)C=O | false | CCC1CC1(CC)CC | C1CC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
133,139 | 2.35954 | 1.87731 | 1.05229 | 1.0349 | 71.05 | -0.2366 | -0.0661 | 0.1704 | 1,049.6556 | 0.10062 | -474.131326 | -474.123479 | -474.122535 | -474.164027 | 28.708 | CC1=C(F)C(=N)NN=N1 | Cc1nn[nH]c(=N)c1F | false | CC1CCCC(C)C1C | N=c1ccnn[nH]1 | 128.11 | 26.9324 | -0.26831 | 3 | 2 |
88,095 | 3.23726 | 1.33009 | 1.24638 | 2.949 | 75.31 | -0.2327 | 0.0745 | 0.3072 | 1,085.9776 | 0.159684 | -422.994024 | -422.986114 | -422.98517 | -423.026223 | 31.522 | OC1CC11OCC2CC12 | OC1CC12OCC1CC12 | false | CC1CC12CCC1CC12 | C1OC2(CC2)C2CC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
61,494 | 2.60892 | 0.91832 | 0.85255 | 5.0661 | 73.15 | -0.2668 | -0.0372 | 0.2296 | 1,431.9939 | 0.144661 | -439.105994 | -439.09581 | -439.094866 | -439.141893 | 35.488 | CC(CC(O)C#N)C=O | CC(C=O)CC(O)C#N | false | CCC(C)CC(C)CC | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
71,808 | 3.48347 | 1.61059 | 1.49341 | 1.634 | 77.51 | -0.2217 | 0.0687 | 0.2904 | 963.0681 | 0.161994 | -382.005053 | -381.998114 | -381.99717 | -382.035952 | 29.032 | CC12CC3C4NC4C1N23 | CC12CC3C4NC4C1N32 | false | CC12CC3C4CC4C1C32 | C1C2C3NC3C3C1N23 | 122.171 | 33.1487 | -0.4444 | 2 | 1 |
70,566 | 2.4938 | 1.6874 | 1.38888 | 1.7725 | 81.01 | -0.2488 | 0.0891 | 0.3379 | 1,049.1697 | 0.184259 | -387.081717 | -387.073835 | -387.072891 | -387.113513 | 32.203 | CC12CC1CCC1OC21 | CC12CC1CCC1OC12 | false | CC12CC1CCC1CC12 | C1CC2OC2C2CC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
42,809 | 3.92235 | 1.17802 | 1.14867 | 2.443 | 78.2 | -0.2393 | -0.0113 | 0.228 | 1,104.4095 | 0.136517 | -384.660099 | -384.6525 | -384.651555 | -384.692154 | 29.924 | O=C1C2CC1C(C2)C#C | C#CC1CC2CC1C2=O | false | CCC1CC2CC1C2C | O=C1C2CCC1C2 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
4,952 | 3.25911 | 2.53441 | 1.42572 | 5.3296 | 60.54 | -0.2245 | -0.0438 | 0.1806 | 786.8908 | 0.085463 | -414.695819 | -414.689393 | -414.688449 | -414.726643 | 24.002 | N=C1OC=CNC1=O | N=c1occ[nH]c1=O | false | CC1CCCCC1C | N=c1occ[nH]c1=O | 112.088 | 25.1834 | -0.55263 | 3 | 2 |
71,279 | 2.68121 | 2.01798 | 1.42942 | 1.5648 | 67.11 | -0.2396 | -0.0331 | 0.2066 | 901.5596 | 0.125192 | -437.861284 | -437.854379 | -437.853435 | -437.89233 | 28.005 | OC12CN3C(CC1=O)C23 | O=C1CC2C3N2CC13O | false | CC1CC2C3CC1(C)C23 | O=C1CC2C3C1CN23 | 125.127 | 28.8558 | -1.2433 | 3 | 1 |
114,493 | 2.69455 | 1.2889 | 1.01571 | 2.022 | 78.74 | -0.232 | -0.0301 | 0.2019 | 1,239.2967 | 0.170498 | -403.122327 | -403.113654 | -403.11271 | -403.156271 | 32.518 | CCC1CN2CC(=O)C12 | CCC1CN2CC(=O)C12 | true | CCC1CC2CC(C)C12 | O=C1CN2CCC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
74,413 | 2.69908 | 1.36922 | 1.08908 | 1.4421 | 85.21 | -0.2128 | 0.0244 | 0.2373 | 1,211.2521 | 0.181149 | -387.099736 | -387.090513 | -387.089569 | -387.132837 | 36.161 | CC1=CC2(C)CC2(O)C1 | CC1=CC2(C)CC2(O)C1 | true | CC1CC2(C)CC2(C)C1 | C1=CC2CC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
31,060 | 2.39439 | 1.30895 | 0.86093 | 1.1336 | 77.28 | -0.1549 | 0.0571 | 0.2121 | 1,323.5605 | 0.147754 | -435.274959 | -435.265026 | -435.264082 | -435.310193 | 35.825 | CNC1=C(O)NC(N)=C1 | CNc1cc(N)[nH]c1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 127.147 | 36.4166 | 0.3442 | 3 | 4 |
19,645 | 4.81549 | 1.68896 | 1.60122 | 0.199 | 74.34 | -0.2172 | 0.0851 | 0.3023 | 883.5114 | 0.153494 | -310.560841 | -310.553848 | -310.552904 | -310.591961 | 27.703 | CCC12C3C4C3C1C24 | CCC12C3C4C3C1C42 | false | CCC12C3C4C3C1C42 | C12C3C1C1C2C31 | 106.168 | 30.174 | 1.5182 | 0 | 0 |
98,411 | 2.19546 | 1.22671 | 1.02265 | 2.3862 | 83.06 | -0.2327 | -0.0113 | 0.2214 | 1,339.0651 | 0.191258 | -404.356813 | -404.346094 | -404.345149 | -404.392842 | 38.757 | CCC(=O)C1(C)NC1C | CCC(=O)C1(C)NC1C | true | CCC(C)C1(C)CC1C | C1CN1 | 127.187 | 36.3007 | 0.7159 | 2 | 1 |
116,107 | 3.63087 | 1.06693 | 0.8616 | 1.5467 | 69.93 | -0.268 | 0.0103 | 0.2783 | 1,302.817 | 0.148812 | -476.229606 | -476.221191 | -476.220247 | -476.263024 | 31.342 | OCC1CC(=N)OCO1 | N=C1CC(CO)OCO1 | false | CCC1CCCC(C)C1 | N=C1CCOCO1 | 131.131 | 30.2545 | -0.28103 | 4 | 2 |
70,989 | 3.27629 | 1.61047 | 1.4685 | 1.6405 | 77.12 | -0.2191 | -0.0142 | 0.2049 | 966.1721 | 0.146784 | -401.792799 | -401.785383 | -401.784439 | -401.82395 | 30.825 | CC12OC3(CNC13)C=C2 | CC12C=CC3(CNC13)O2 | false | CC12CCC3(CCC13)C2 | C1=CC23CNC2C1O3 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
6,987 | 2.34225 | 2.16912 | 1.54952 | 1.6579 | 76.87 | -0.2388 | 0.0707 | 0.3095 | 967.3841 | 0.200044 | -350.221267 | -350.212309 | -350.211365 | -350.254066 | 34.134 | CC1COCC1(C)C | CC1COCC1(C)C | true | CC1CCCC1(C)C | C1CCOC1 | 114.188 | 33.764 | 1.6789 | 1 | 0 |
42,938 | 2.49654 | 2.12389 | 1.48855 | 4.0849 | 74.97 | -0.2387 | 0.0008 | 0.2394 | 919.4254 | 0.150956 | -401.939956 | -401.933322 | -401.932377 | -401.970728 | 27.527 | O=C1C2CC(C2)C2CN12 | O=C1C2CC(C2)C2CN12 | true | CC1C2CC(C2)C2CC12 | O=C1C2CC(C2)C2CN12 | 123.155 | 31.715 | 0.237 | 1 | 0 |
10,859 | 3.26176 | 1.48523 | 1.27615 | 0.1274 | 84.49 | -0.2846 | 0.0778 | 0.3624 | 1,114.3283 | 0.22551 | -314.307247 | -314.298665 | -314.29772 | -314.339568 | 34.196 | CC1CCC(C)CC1 | CC1CCC(C)CC1 | true | CC1CCC(C)CC1 | C1CCCCC1 | 112.216 | 36.796 | 2.8326 | 0 | 0 |
17,244 | 4.66889 | 1.71798 | 1.64225 | 1.0445 | 63.6 | -0.2169 | 0.078 | 0.295 | 836.5918 | 0.129959 | -383.649808 | -383.64294 | -383.641996 | -383.680959 | 26.268 | COC12CC3OC1C23 | COC12CC3OC1C32 | false | CCC12CC3CC1C32 | C1C2OC3C1C23 | 112.128 | 26.508 | 0.1725 | 2 | 0 |
18,220 | 4.53132 | 1.69798 | 1.40076 | 3.0811 | 62.69 | -0.2471 | -0.0372 | 0.21 | 854.4334 | 0.107078 | -382.527785 | -382.521187 | -382.520243 | -382.55902 | 24.492 | O=CC1C=CC2OC12 | O=CC1C=CC2OC12 | true | CCC1CCC2CC12 | C1=CC2OC2C1 | 110.112 | 27.355 | 0.1387 | 2 | 0 |
66,285 | 2.12363 | 1.68396 | 1.43939 | 4.1089 | 61.43 | -0.2979 | -0.036 | 0.2619 | 967.2609 | 0.101047 | -473.868528 | -473.860599 | -473.859655 | -473.901156 | 28.926 | OC1(CCOC1=O)C#N | N#CC1(O)CCOC1=O | false | CCC1(C)CCCC1C | O=C1CCCO1 | 127.099 | 26.1388 | -0.81202 | 4 | 1 |
102,491 | 1.8071 | 1.38072 | 0.98746 | 3.0654 | 77.67 | -0.2464 | 0.0633 | 0.3097 | 1,321.4935 | 0.202923 | -462.554469 | -462.543333 | -462.542389 | -462.590572 | 41.586 | CC(C)(O)C(CO)CO | CC(C)(O)C(CO)CO | true | CCC(CC)C(C)(C)C | 134.175 | 33.9594 | -0.6419 | 3 | 3 | |
95,662 | 2.9443 | 1.25163 | 0.98012 | 5.1214 | 79.44 | -0.2589 | -0.0391 | 0.2199 | 1,235.6036 | 0.160424 | -423.070462 | -423.062093 | -423.061148 | -423.103666 | 31.772 | CC1CCOC(=O)C=C1 | CC1C=CC(=O)OCC1 | false | CC1CCCC(C)CC1 | O=C1C=CCCCO1 | 126.155 | 33.88 | 1.1256 | 2 | 0 |
23,634 | 3.92282 | 1.83561 | 1.25047 | 4.0736 | 60.02 | -0.2253 | -0.0397 | 0.1857 | 856.0527 | 0.08545 | -422.696977 | -422.690931 | -422.689987 | -422.727227 | 23.273 | FC1=CC(=O)NC=C1 | O=c1cc(F)cc[nH]1 | false | CC1CCCC(C)C1 | O=c1cccc[nH]1 | 113.091 | 27.0207 | 0.514 | 1 | 1 |
10,742 | 2.52794 | 1.93006 | 1.5756 | 2.4886 | 68.01 | -0.2579 | 0.0202 | 0.2781 | 907.9181 | 0.142315 | -360.022822 | -360.014268 | -360.013324 | -360.055466 | 31.573 | CC(N)(C#N)C1CN1 | CC(N)(C#N)C1CN1 | true | CCC(C)(C)C1CC1 | C1CN1 | 111.148 | 29.9961 | -0.80082 | 3 | 2 |
3,316 | 7.95729 | 1.94111 | 1.74187 | 2.1361 | 60.78 | -0.2492 | 0.0232 | 0.2724 | 737.2831 | 0.11326 | -324.538807 | -324.532321 | -324.531377 | -324.569272 | 23.519 | CN=C1OC2CC12 | CN=C1OC2CC12 | true | CCC1CC2CC12 | N=C1OC2CC12 | 97.117 | 26.339 | 0.4334 | 2 | 0 |
77,657 | 2.07826 | 1.38038 | 1.24494 | 3.5025 | 85.76 | -0.2372 | -0.0156 | 0.2217 | 1,189.3739 | 0.181073 | -387.089849 | -387.08042 | -387.079476 | -387.123649 | 35.46 | CC1C2(C)CCC12C=O | CC1C2(C)CCC12C=O | true | CCC12CCC1(C)C2C | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
57,800 | 4.25031 | 0.64213 | 0.57244 | 2.9513 | 78.32 | -0.2422 | 0.0245 | 0.2667 | 1,886.2033 | 0.145057 | -439.09345 | -439.082753 | -439.081809 | -439.131403 | 37.222 | CC(O)C#CCC(N)=O | CC(O)C#CCC(N)=O | true | CC(C)CCCC(C)C | 127.143 | 33.2682 | -0.754 | 2 | 2 | |
31,436 | 3.8853 | 1.12953 | 0.90155 | 2.1432 | 73.18 | -0.2427 | -0.0614 | 0.1813 | 1,223.7494 | 0.113798 | -453.97305 | -453.965262 | -453.964318 | -454.005902 | 28.766 | OCC1=CC(=N)OC=N1 | N=c1cc(CO)nco1 | false | CCC1CCCC(C)C1 | N=c1ccnco1 | 126.115 | 28.2805 | -0.35363 | 4 | 2 |
105,120 | 2.3674 | 1.21002 | 0.9593 | 3.7627 | 84.44 | -0.2636 | 0.0064 | 0.2701 | 1,281.9644 | 0.145619 | -364.78908 | -364.779504 | -364.77856 | -364.823519 | 35.145 | CCC1(CC1C#C)C#N | C#CC1CC1(C#N)CC | false | CCC1CC1(CC)CC | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
55,602 | 4.30471 | 0.81746 | 0.72752 | 2.5508 | 65.72 | -0.2553 | -0.0489 | 0.2064 | 1,474.1874 | 0.111712 | -491.166242 | -491.157061 | -491.156117 | -491.201866 | 31.813 | NC(=O)CC(=O)NC=O | NC(=O)CC(=O)NC=O | true | CCCC(C)CC(C)C | 130.103 | 28.0181 | -1.8656 | 3 | 2 | |
12,084 | 3.22286 | 1.7306 | 1.34097 | 1.5232 | 74.93 | -0.2432 | 0.0733 | 0.3165 | 992.2598 | 0.176257 | -348.971679 | -348.963146 | -348.962202 | -349.004379 | 32.979 | CC1(CC1)C1CC1O | CC1(C2CC2O)CC1 | false | CC1CC1C1(C)CC1 | C1CC1C1CC1 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
64,898 | 2.04709 | 1.72424 | 1.09465 | 5.2116 | 75.19 | -0.2887 | -0.0138 | 0.2749 | 1,112.0546 | 0.122539 | -396.934137 | -396.924721 | -396.923777 | -396.968132 | 33.609 | CC1(NC1(C)C#N)C#N | CC1(C#N)NC1(C)C#N | false | CCC1(C)CC1(C)CC | C1CN1 | 121.143 | 31.1717 | 0.15416 | 3 | 1 |
127,713 | 3.32092 | 1.54032 | 1.05924 | 3.9524 | 66.42 | -0.2822 | -0.0997 | 0.1825 | 1,037.8766 | 0.088863 | -486.056858 | -486.049174 | -486.04823 | -486.08969 | 27.353 | CN1N=NC(=O)OC1=N | Cn1nnc(=O)oc1=N | false | CC1CCC(C)C(C)C1 | N=c1[nH]nnc(=O)o1 | 128.091 | 25.3937 | -1.75223 | 6 | 1 |
32,586 | 3.29837 | 1.06021 | 0.86804 | 2.9474 | 76.13 | -0.1823 | 0.0493 | 0.2316 | 1,349.1765 | 0.146419 | -439.10802 | -439.098248 | -439.097304 | -439.143496 | 35.096 | CCN1C=C(O)C(O)=C1 | CCn1cc(O)c(O)c1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 127.143 | 33.4356 | 0.9192 | 3 | 2 |
38,725 | 2.50106 | 2.02318 | 1.55265 | 1.6108 | 80.51 | -0.2281 | 0.0782 | 0.3063 | 956.4219 | 0.186616 | -387.074021 | -387.067158 | -387.066214 | -387.104705 | 29.707 | C1C2OC3CC12CCC3 | C1CC2CC3(C1)CC3O2 | false | C1CC2CC3CC3(C1)C2 | C1CC2CC3(C1)CC3O2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
51,515 | 4.85916 | 0.8395 | 0.75718 | 2.5058 | 76.31 | -0.2443 | -0.0537 | 0.1906 | 1,438.5619 | 0.134913 | -421.870202 | -421.861626 | -421.860682 | -421.905353 | 30.429 | O=CCC1CC(=O)C=C1 | O=CCC1C=CC(=O)C1 | false | CCCC1CCC(C)C1 | O=C1C=CCC1 | 124.139 | 32.935 | 0.7206 | 2 | 0 |
13,422 | 3.35545 | 1.22341 | 1.13431 | 1.5562 | 77.72 | -0.2342 | 0.0451 | 0.2793 | 1,165.4139 | 0.151188 | -347.769011 | -347.759327 | -347.758383 | -347.804367 | 33.517 | CC#CC1C(C)C1O | CC#CC1C(C)C1O | true | CCCC1C(C)C1C | C1CC1 | 110.156 | 32.1108 | 0.6365 | 1 | 1 |
90,704 | 3.16829 | 1.27234 | 1.03348 | 0.1151 | 90.88 | -0.2307 | 0.0265 | 0.2572 | 1,265.2768 | 0.206904 | -351.165699 | -351.156956 | -351.156012 | -351.198946 | 34.604 | CC1CC2C1C=CC2C | CC1C=CC2C(C)CC12 | false | CC1CC2C(C)CCC12 | C1=CC2CCC2C1 | 122.211 | 39.065 | 2.4645 | 0 | 0 |
29,471 | 3.23128 | 1.58401 | 1.06997 | 1.8739 | 78.04 | -0.1807 | 0.0083 | 0.189 | 1,064.3719 | 0.126344 | -400.780833 | -400.773335 | -400.77239 | -400.812442 | 29.539 | OC1=CNC2=C1C=CC2 | Oc1c[nH]c2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2cc[nH]c2C1 | 121.139 | 35.1955 | 1.2896 | 1 | 2 |
82,910 | 2.82444 | 1.51489 | 1.45522 | 1.7001 | 73.78 | -0.2317 | 0.0795 | 0.3112 | 1,013.2749 | 0.159523 | -422.98212 | -422.974287 | -422.973343 | -423.013922 | 31.729 | CC12CC1OC1C(O)C21 | CC12CC1OC1C(O)C12 | false | CC1C2CC3CC3(C)C12 | C1C2OC3CC3C12 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
109,033 | 2.90629 | 1.36928 | 0.99781 | 2.6051 | 67.29 | -0.2457 | -0.0684 | 0.1773 | 1,134.5901 | 0.111765 | -457.751875 | -457.743861 | -457.742917 | -457.784885 | 29.194 | OCC1=CC2OC2C1=O | O=C1C(CO)=CC2OC12 | false | CCC1CC2CC2C1C | O=C1C=CC2OC12 | 126.111 | 28.8368 | -0.7448 | 3 | 1 |
84,400 | 3.17367 | 1.38549 | 1.10165 | 1.963 | 80.58 | -0.2239 | 0.0123 | 0.2362 | 1,146.1895 | 0.171482 | -403.124766 | -403.116278 | -403.115334 | -403.157596 | 33.252 | CC1C=CC(O)C2CN12 | CC1C=CC(O)C2CN12 | true | CC1CCC(C)C2CC12 | C1=CCN2CC2C1 | 125.171 | 35.1028 | -0.0102 | 2 | 1 |
113,623 | 3.08862 | 1.11589 | 0.90203 | 3.4327 | 81.56 | -0.2548 | -0.0395 | 0.2153 | 1,316.6672 | 0.145386 | -401.913254 | -401.903751 | -401.902807 | -401.947877 | 34.342 | CCC1CN1C(=O)C#C | C#CC(=O)N1CC1CC | false | CCC(C)C1CC1CC | C1CN1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
68,741 | 2.51097 | 1.7158 | 1.23959 | 3.5457 | 81.56 | -0.2346 | -0.0485 | 0.1862 | 1,063.2779 | 0.158624 | -385.922807 | -385.914151 | -385.913206 | -385.955592 | 33.231 | CC12CC1(C)C(=O)C=C2 | CC12C=CC(=O)C1(C)C2 | false | CC1CCC2(C)CC12C | O=C1C=CC2CC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
132,090 | 3.03466 | 1.40651 | 0.96687 | 5.5036 | 68.9 | -0.2317 | -0.0649 | 0.1668 | 1,112.7397 | 0.10097 | -478.035148 | -478.027422 | -478.026478 | -478.067779 | 28.309 | CC1=C(F)C=NC(=O)N1 | Cc1[nH]c(=O)ncc1F | false | CC1CCC(C)C(C)C1 | O=c1nccc[nH]1 | 128.106 | 29.5527 | 0.21742 | 2 | 1 |
128,573 | 2.58356 | 1.34349 | 0.89892 | 2.7563 | 80.57 | -0.208 | 0.0441 | 0.2521 | 1,314.5908 | 0.158695 | -419.228473 | -419.218652 | -419.217708 | -419.26392 | 34.138 | COC1=CC(C)=NN1C | COc1cc(C)nn1C | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 126.159 | 34.497 | 0.73712 | 3 | 0 |
103,291 | 2.2308 | 1.6879 | 1.1972 | 3.2231 | 71 | -0.2417 | 0.0575 | 0.2992 | 1,075.9266 | 0.158712 | -460.117124 | -460.108365 | -460.107421 | -460.150133 | 34.31 | OCC1(O)C2CC(O)C12 | OCC1(O)C2CC(O)C21 | false | CCC1(C)C2CC(C)C21 | C1CC2CC12 | 130.143 | 29.6394 | -1.2796 | 3 | 3 |
78,748 | 2.82037 | 1.55381 | 1.2079 | 1.215 | 81.38 | -0.2435 | 0.0774 | 0.321 | 1,103.8494 | 0.183779 | -387.073554 | -387.065558 | -387.064614 | -387.105387 | 32.853 | CC1C2C3C1CCC23O | CC1C2CCC3(O)C1C23 | false | CC1C2CCC3(C)C1C23 | C1CC2C3CC1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
77,852 | 2.16249 | 1.66221 | 1.58203 | 2.65 | 71.93 | -0.2493 | -0.0141 | 0.2352 | 954.511 | 0.111605 | -416.717211 | -416.709239 | -416.708295 | -416.749546 | 30.546 | OC1C2C(C#C)N2C1=N | C#CC1C2C(O)C(=N)N12 | false | CCC1C2C(C)C(C)C12 | N=C1CC2CN12 | 122.127 | 31.9815 | -0.97583 | 2 | 2 |
68,848 | 2.40996 | 1.86148 | 1.44744 | 2.0174 | 74.36 | -0.2208 | 0.0748 | 0.2956 | 985.5134 | 0.158283 | -422.996807 | -422.988572 | -422.987628 | -423.028918 | 32.963 | CC12CC1(O)C1CC1O2 | CC12CC1(O)C1CC1O2 | true | CC12CC3CC3C1(C)C2 | C1C2OC3CC3C12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
66,515 | 4.21793 | 1.62246 | 1.4709 | 1.019 | 82.41 | -0.1987 | -0.0406 | 0.1581 | 938.7163 | 0.147697 | -364.667148 | -364.660172 | -364.659228 | -364.697866 | 29.114 | CC12C3C1C1=CCN3C21 | CC12C3C4=CCN(C41)C32 | false | CC12C3C4CCC3C1C42 | C1=C2C3C4C2N(C1)C34 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
81,868 | 2.82361 | 1.43414 | 1.08969 | 4.0273 | 79.1 | -0.2366 | -0.0107 | 0.2259 | 1,166.3475 | 0.170704 | -403.170097 | -403.161366 | -403.160422 | -403.203161 | 33.752 | CC1C2NC2(C)CC1=O | CC1C(=O)CC2(C)NC12 | false | CC1CC2(C)CC2C1C | O=C1CC2NC2C1 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
71,427 | 4.81703 | 1.17196 | 1.06927 | 5.0145 | 69.44 | -0.248 | 0.0109 | 0.2589 | 1,085.2871 | 0.112966 | -416.727073 | -416.719836 | -416.718892 | -416.758638 | 28.214 | OC12CN3C1C2C3C#N | N#CC1C2C3N1CC23O | false | CCC1C2CC3(C)C1C23 | C1C2C3CN1C23 | 122.127 | 28.3348 | -1.06272 | 3 | 1 |
126,309 | 5.64858 | 0.8523 | 0.78645 | 1.7066 | 76.38 | -0.2427 | 0.0046 | 0.2473 | 1,494.2649 | 0.147042 | -439.086021 | -439.076961 | -439.076017 | -439.120594 | 32.236 | CCC1=CC(OC)=NO1 | CCc1cc(OC)no1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 127.143 | 32.433 | 1.2456 | 3 | 0 |
4,175 | 3.40608 | 1.81942 | 1.34827 | 1.1585 | 72.13 | -0.2299 | 0.0148 | 0.2448 | 932.2433 | 0.141629 | -363.793275 | -363.785534 | -363.784589 | -363.825016 | 29.604 | CC1C2CC2C1=NO | CC1C(=NO)C2CC12 | false | CCC1C(C)C2CC12 | N=C1CC2CC12 | 111.144 | 29.9825 | 1.1024 | 2 | 1 |
9,278 | 6.61381 | 0.78605 | 0.73637 | 4.5461 | 71.15 | -0.2601 | 0.0229 | 0.2829 | 1,516.5343 | 0.163227 | -402.190339 | -402.180343 | -402.179399 | -402.226455 | 33.841 | CC(CO)COC=N | CC(CO)COC=N | true | CCCCC(C)CC | 117.148 | 30.9855 | 0.23847 | 3 | 2 | |
51,146 | 3.22576 | 1.24298 | 0.9865 | 2.8502 | 69.38 | -0.2675 | 0.0001 | 0.2676 | 1,162.9918 | 0.11154 | -453.895562 | -453.887518 | -453.886574 | -453.929199 | 29.197 | N=COC12CC1OC2=N | N=COC12CC1OC2=N | true | CCCC12CC1CC2C | N=C1OC2CC12 | 126.115 | 29.8164 | 0.12864 | 4 | 2 |
14,149 | 4.27259 | 1.5612 | 1.36618 | 1.3725 | 67.84 | -0.242 | 0.0863 | 0.3283 | 960.0355 | 0.153831 | -384.923596 | -384.915801 | -384.914856 | -384.956275 | 28.733 | CC1CC11COCO1 | CC1CC12COCO2 | false | CC1CC12CCCC2 | C1OCC2(CC2)O1 | 114.144 | 28.416 | 0.7693 | 2 | 0 |
42,090 | 3.38291 | 1.19664 | 1.17091 | 0.1245 | 90.16 | -0.2319 | 0.0295 | 0.2614 | 1,210.3057 | 0.208898 | -351.187491 | -351.179176 | -351.178232 | -351.220836 | 32.825 | C1CCC2(C1)CCC=C2 | C1=CC2(CC1)CCCC2 | false | C1CCC2(C1)CCCC2 | C1=CC2(CC1)CCCC2 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
29,814 | 2.49991 | 1.41278 | 0.90885 | 6.129 | 80.2 | -0.2025 | -0.0512 | 0.1513 | 1,226.6097 | 0.124801 | -434.11036 | -434.101506 | -434.100562 | -434.14516 | 31.378 | CN1C=C(N)N=C1C=O | Cn1cc(N)nc1C=O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 125.131 | 33.0079 | -0.1852 | 4 | 1 |
123,287 | 10.09263 | 0.69054 | 0.64632 | 1.027 | 84.4 | -0.2596 | -0.0714 | 0.1882 | 1,572.7024 | 0.06546 | -414.346822 | -414.339452 | -414.338507 | -414.379382 | 26.226 | C#CC#CC1=NOC=N1 | C#CC#Cc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 118.095 | 30.009 | 0.0543 | 3 | 0 |
82,385 | 2.28332 | 1.96192 | 1.31269 | 0.4466 | 73.29 | -0.2265 | 0.0664 | 0.2928 | 1,003.3704 | 0.160649 | -422.983771 | -422.975989 | -422.975045 | -423.015815 | 31.171 | OC1C2CC2OC2CC12 | OC1C2CC2OC2CC21 | false | CC1C2CC2CC2CC21 | C1C2CC2OC2CC12 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
95,803 | 2.15327 | 1.46023 | 1.03291 | 1.3466 | 88.07 | -0.2382 | 0.0739 | 0.3121 | 1,297.8676 | 0.229669 | -389.510647 | -389.500861 | -389.499917 | -389.544376 | 38.302 | CC1COCC(C)C1C | CC1COCC(C)C1C | true | CC1CCCC(C)C1C | C1CCOCC1 | 128.215 | 38.311 | 1.9249 | 1 | 0 |
75,308 | 2.36561 | 1.64914 | 1.16194 | 0.6502 | 88.43 | -0.2203 | 0.0214 | 0.2417 | 1,118.9324 | 0.158561 | -348.730769 | -348.722228 | -348.721284 | -348.763403 | 33.637 | CC1=CCC2CC12C#C | C#CC12CC1CC=C2C | false | CCC12CC1CCC2C | C1=CC2CC2C1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
101,055 | 2.14312 | 1.30697 | 0.9379 | 1.602 | 84.78 | -0.2599 | 0.0273 | 0.2872 | 1,340.3656 | 0.179281 | -387.039425 | -387.029189 | -387.028245 | -387.074555 | 38.116 | CCC(C)C1(CO1)C#C | C#CC1(C(C)CC)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
1,579 | 6.30058 | 1.24169 | 1.10631 | 0.1877 | 65.34 | -0.2495 | 0.089 | 0.3385 | 1,112.8529 | 0.168729 | -348.034975 | -348.025608 | -348.024664 | -348.06935 | 31.597 | COCC(C)OC | COCC(C)OC | true | CCCC(C)CC | 104.149 | 28.347 | 0.6677 | 2 | 0 | |
66,139 | 3.02442 | 1.34808 | 1.23863 | 3.2259 | 71.61 | -0.2412 | -0.0379 | 0.2033 | 1,068.5089 | 0.148143 | -439.077913 | -439.06995 | -439.069005 | -439.110265 | 31.156 | OC1(CCC2NC12)C=O | O=CC1(O)CCC2NC21 | false | CCC1(C)CCC2CC21 | C1CC2NC2C1 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
89,584 | 3.95329 | 1.06306 | 1.01734 | 2.3873 | 78.35 | -0.2425 | 0.0811 | 0.3236 | 1,276.9889 | 0.18277 | -424.223012 | -424.214314 | -424.21337 | -424.257195 | 32.802 | CC1CC2(CCOC2)O1 | CC1CC2(CCOC2)O1 | true | CC1CC2(CCCC2)C1 | C1CC2(CCO2)CO1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
28,578 | 5.45696 | 0.93423 | 0.8451 | 4.4391 | 77.67 | -0.2107 | 0.0214 | 0.2321 | 1,361.6905 | 0.136713 | -418.027739 | -418.019346 | -418.018402 | -418.061711 | 30.216 | CC1=NC=C(N1)C1CO1 | Cc1ncc(C2CO2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1ncc(C2CO2)[nH]1 | 124.143 | 32.0177 | 0.78942 | 2 | 1 |
125,072 | 3.21495 | 1.27813 | 0.91981 | 6.4793 | 74.77 | -0.2263 | -0.0308 | 0.1955 | 1,206.4296 | 0.111804 | -450.10685 | -450.098096 | -450.097152 | -450.141803 | 30.336 | CC1=C(NC=N)ON=N1 | Cc1nnoc1NC=N | false | CCCC1CCCC1C | c1conn1 | 126.119 | 31.4414 | 0.39699 | 4 | 2 |
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