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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
34,747 | 2.9279 | 1.65818 | 1.46934 | 2.2696 | 73.94 | -0.2563 | 0.0178 | 0.2741 | 940.6104 | 0.139388 | -380.857241 | -380.850375 | -380.849431 | -380.888562 | 27.138 | N#CC1C2C3CCC1N23 | N#CC1C2CCC3C1N23 | false | CCC1C2CCC3C1C23 | C1CC2C3CC1N23 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
58,366 | 2.34405 | 1.11083 | 0.80134 | 4.0208 | 85.27 | -0.2723 | 0.0329 | 0.3052 | 1,453.7833 | 0.168067 | -366.002949 | -365.992387 | -365.991443 | -366.03889 | 38.056 | CC(C)C(CC#C)C#N | C#CCC(C#N)C(C)C | false | CCCC(CC)C(C)C | 121.183 | 37.391 | 1.80548 | 1 | 0 | |
29,225 | 3.25661 | 1.45725 | 1.008 | 5.9028 | 64.96 | -0.2221 | -0.0551 | 0.1671 | 1,067.8912 | 0.090283 | -489.945079 | -489.937548 | -489.936604 | -489.977186 | 28.339 | NC1=COC(=O)N=C1O | Nc1coc(=O)nc1O | false | CC1CCC(C)C(C)C1 | O=c1nccco1 | 128.087 | 28.8502 | -0.6774 | 5 | 2 |
103,881 | 3.50424 | 0.81745 | 0.74665 | 4.7807 | 84.21 | -0.258 | 0.0387 | 0.2967 | 1,587.9332 | 0.181442 | -383.27283 | -383.26261 | -383.261666 | -383.30869 | 36.958 | CCC1(C)NC1CC#N | CCC1(C)NC1CC#N | true | CCCC1CC1(C)CC | C1CN1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
3,184 | 5.00022 | 2.04396 | 1.83649 | 1.7202 | 60.5 | -0.2468 | 0.077 | 0.3237 | 746.9394 | 0.136634 | -325.725688 | -325.718688 | -325.717744 | -325.756565 | 26.101 | CC1(CN1)C1CO1 | CC1(C2CO2)CN1 | false | CC1(C2CC2)CC1 | C1NC1C1CO1 | 99.133 | 26.1477 | -0.2529 | 2 | 1 |
1,075 | 7.30669 | 1.89202 | 1.53715 | 1.4662 | 54.83 | -0.2247 | 0.0168 | 0.2415 | 750.9907 | 0.102952 | -344.47097 | -344.464719 | -344.463775 | -344.50138 | 22.715 | OCC1=COC=C1 | OCc1ccoc1 | false | CCC1CCCC1 | c1ccoc1 | 98.101 | 24.6308 | 0.7719 | 2 | 1 |
50,186 | 2.1488 | 1.93397 | 1.25198 | 3.9396 | 71.01 | -0.2419 | -0.0265 | 0.2154 | 995.9597 | 0.10965 | -420.539711 | -420.53156 | -420.530616 | -420.572795 | 29.926 | O=CC1OC2C(C#C)C12 | C#CC1C2OC(C=O)C12 | false | CCC1CC2C(CC)C12 | C1OC2CC12 | 122.123 | 30.538 | -0.1681 | 2 | 0 |
10,451 | 2.83932 | 1.80134 | 1.31254 | 2.4297 | 63.67 | -0.2591 | -0.0411 | 0.218 | 932.5286 | 0.10367 | -382.487618 | -382.479497 | -382.478553 | -382.520548 | 28.851 | O=CC1(CC#C)CO1 | C#CCC1(C=O)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 110.112 | 28.197 | -0.0224 | 2 | 0 |
81,816 | 2.16526 | 1.74436 | 1.17634 | 5.5445 | 72.79 | -0.2445 | 0.0255 | 0.2699 | 1,077.2721 | 0.135396 | -417.98197 | -417.973256 | -417.972312 | -418.01522 | 32.413 | CC12OC1C(N)C2C#N | CC12OC1C(N)C2C#N | true | CCC1C(C)C2CC12C | C1CC2OC12 | 124.143 | 30.3564 | -0.37542 | 3 | 1 |
50,542 | 2.60445 | 1.14803 | 0.85534 | 4.9371 | 76.66 | -0.2636 | -0.0377 | 0.2259 | 1,318.6266 | 0.146882 | -401.962958 | -401.953969 | -401.953024 | -401.997645 | 31.945 | O=CC1CCC1CC#N | N#CCC1CCC1C=O | false | CCCC1CCC1CC | C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
107,674 | 3.24283 | 1.32987 | 1.11716 | 1.7768 | 71.13 | -0.2463 | 0.0855 | 0.3318 | 1,133.3561 | 0.15931 | -460.126497 | -460.11816 | -460.117215 | -460.159414 | 31.6 | COC12CC1OCOC2 | COC12COCOC1C2 | false | CCC12CCCCC1C2 | C1OCC2CC2O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
67,487 | 2.43431 | 1.6693 | 1.23639 | 3.8009 | 77.17 | -0.2432 | 0.0136 | 0.2568 | 1,044.6578 | 0.135873 | -380.793827 | -380.785953 | -380.785009 | -380.825977 | 30.461 | CC12C(C#N)C1N1CC21 | CC12C(C#N)C1N1CC12 | false | CCC1C2C3CC3C12C | C1C2C1N1CC21 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
30,842 | 2.39444 | 1.39 | 0.92953 | 2.359 | 77.11 | -0.1953 | 0.0353 | 0.2306 | 1,274.5817 | 0.147937 | -435.303285 | -435.293894 | -435.29295 | -435.3375 | 34.215 | CNC1=C(C)N=C(N)O1 | CNc1oc(N)nc1C | false | CCC1CC(C)CC1C | c1cocn1 | 127.147 | 35.1991 | 0.60692 | 4 | 2 |
73,417 | 2.71073 | 2.31837 | 1.63626 | 1.6791 | 73.14 | -0.2331 | 0.0746 | 0.3077 | 866.3828 | 0.149488 | -401.891245 | -401.884619 | -401.883675 | -401.921781 | 27.681 | CC12OCC3C1C1C2N31 | CC12OCC3C1C1C2N31 | true | CC12CCC3C4C(C31)C42 | C1OC2C3C1N1C2C31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
80,861 | 2.20339 | 1.63229 | 1.34148 | 1.2074 | 84.75 | -0.2477 | 0.0725 | 0.3202 | 1,122.2589 | 0.20622 | -388.290511 | -388.281416 | -388.280472 | -388.323388 | 36.332 | CC1C2CC1(O)C(C)C2 | CC1CC2CC1(O)C2C | false | CC1CC2CC1(C)C2C | C1CC2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
56,795 | 2.97649 | 1.0291 | 0.9662 | 4.6205 | 82.29 | -0.2481 | -0.0041 | 0.2439 | 1,319.0108 | 0.160912 | -382.091272 | -382.082264 | -382.08132 | -382.125579 | 33.021 | NC(C#N)C1=CCCC1 | N#CC(N)C1=CCCC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 122.171 | 35.5224 | 0.94758 | 2 | 1 |
61,491 | 2.35479 | 0.87731 | 0.82187 | 2.8902 | 85.32 | -0.246 | -0.0197 | 0.2263 | 1,548.7538 | 0.1784 | -387.074245 | -387.063246 | -387.062302 | -387.111522 | 38.938 | CC(CC(C)C#C)C=O | C#CC(C)CC(C)C=O | false | CCC(C)CC(C)CC | 124.183 | 37.842 | 1.4808 | 1 | 0 | |
84,047 | 3.46787 | 1.19839 | 0.98887 | 1.7181 | 88.2 | -0.224 | -0.022 | 0.2021 | 1,222.4775 | 0.147726 | -364.767601 | -364.759362 | -364.758418 | -364.800158 | 32.255 | CC1C=C(C#C)C2NC12 | C#CC1=CC(C)C2NC12 | false | CCC1CC(C)C2CC12 | C1=CC2NC2C1 | 119.167 | 36.7917 | 0.5361 | 1 | 1 |
101,821 | 3.8045 | 0.59131 | 0.53503 | 1.4023 | 93.56 | -0.2613 | 0.0714 | 0.3328 | 2,209.3268 | 0.249335 | -390.710149 | -390.698045 | -390.697101 | -390.748082 | 44.032 | CCC(O)CCC(C)C | CCC(O)CCC(C)C | true | CCC(C)CCC(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
74,196 | 2.2956 | 1.59081 | 0.99775 | 5.2648 | 82.99 | -0.2126 | -0.0235 | 0.1891 | 1,171.6857 | 0.14908 | -401.984566 | -401.97635 | -401.975406 | -402.017219 | 32.166 | NC1=CC(=O)CC=CC1 | NC1=CC(=O)CC=CC1 | true | CC1CCCCC(C)C1 | O=C1C=CCC=CC1 | 123.155 | 35.6514 | 0.7481 | 2 | 1 |
110,678 | 3.02303 | 1.49774 | 1.3333 | 0.7937 | 73.33 | -0.2239 | 0.0715 | 0.2954 | 1,021.5458 | 0.161297 | -422.984058 | -422.976597 | -422.975653 | -423.015971 | 29.743 | OCC1C2C3OCC1C23 | OCC1C2COC3C1C23 | false | CCC1C2CCC3C1C23 | C1OC2C3CC1C32 | 126.155 | 30.7858 | -0.1305 | 2 | 1 |
101,534 | 2.48648 | 0.99782 | 0.82479 | 3.2047 | 79.25 | -0.29 | -0.0516 | 0.2384 | 1,460.9135 | 0.157322 | -419.232773 | -419.222597 | -419.221653 | -419.268558 | 35.948 | CCC(C)OC(=N)C#N | CCC(C)OC(=N)C#N | true | CCC(C)CC(C)CC | 126.159 | 34.1777 | 1.30235 | 3 | 1 | |
29,258 | 3.21553 | 1.41745 | 0.98379 | 3.3142 | 69.41 | -0.2116 | -0.0219 | 0.1898 | 1,097.7323 | 0.103146 | -470.067598 | -470.059901 | -470.058957 | -470.099745 | 29.393 | OC1=CNC(=O)NC1=N | N=c1[nH]c(=O)[nH]cc1O | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]c(=O)[nH]1 | 127.103 | 28.9329 | -1.11193 | 3 | 4 |
26,079 | 3.31096 | 1.15751 | 1.02971 | 7.0618 | 67.4 | -0.2512 | 0.002 | 0.2532 | 1,144.7372 | 0.102949 | -432.907789 | -432.899981 | -432.899037 | -432.941194 | 28.269 | OC(C#N)C1=CNC=N1 | N#CC(O)c1c[nH]cn1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 123.115 | 29.1605 | -0.03332 | 3 | 2 |
58,253 | 2.5203 | 1.13715 | 0.95756 | 2.8631 | 86.11 | -0.2359 | 0.0794 | 0.3154 | 1,381.773 | 0.21537 | -405.525707 | -405.515094 | -405.51415 | -405.560841 | 40.136 | CC(O)C(C)N1CC1C | CC(O)C(C)N1CC1C | true | CC(C)C(C)C1CC1C | C1CN1 | 129.203 | 37.3108 | 0.4598 | 2 | 1 |
79,793 | 3.75553 | 1.7122 | 1.58297 | 1.3215 | 73.85 | -0.2257 | 0.0627 | 0.2883 | 890.4941 | 0.150806 | -401.87654 | -401.870243 | -401.869299 | -401.906882 | 26.744 | OC1C2C3CC4C3C1N24 | OC1C2C3CC4C3C1N42 | false | CC1C2C3CC4C3C1C42 | C1C2C3C1N1C2CC31 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
60,422 | 3.82406 | 0.61942 | 0.57073 | 3.4553 | 88.07 | -0.2399 | 0.0391 | 0.279 | 2,054.47 | 0.215 | -405.600134 | -405.588342 | -405.587398 | -405.639945 | 40.99 | CC(C)CCNC(C)=O | CC(=O)NCCC(C)C | false | CC(C)CCCC(C)C | 129.203 | 38.1387 | 1.1686 | 1 | 1 | |
128,431 | 4.50384 | 1.13637 | 0.92633 | 1.4625 | 74.49 | -0.2556 | -0.0192 | 0.2364 | 1,228.5174 | 0.125783 | -434.08487 | -434.076805 | -434.07586 | -434.118259 | 29.107 | COC(=N)N1C=CC=N1 | COC(=N)n1cccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 125.131 | 32.3607 | 0.31237 | 4 | 1 |
75,356 | 2.75637 | 1.76692 | 1.21934 | 1.486 | 77.01 | -0.2394 | 0.0146 | 0.254 | 1,032.4114 | 0.150008 | -401.987732 | -401.98027 | -401.979326 | -402.019789 | 28.797 | CC1=CCC2OC=NC12 | CC1=CCC2OC=NC12 | true | CC1CCC2CCCC12 | C1=CC2N=COC2C1 | 123.155 | 35.527 | 1.1321 | 2 | 0 |
54,455 | 3.42067 | 1.39417 | 1.14238 | 2.4398 | 76.47 | -0.2332 | -0.0236 | 0.2096 | 1,097.9005 | 0.146546 | -401.880777 | -401.872684 | -401.87174 | -401.91347 | 31.334 | CC(=O)C12CN1C1CC21 | CC(=O)C12CN1C1CC12 | false | CC(C)C12CC1C1CC12 | C1C2C1N1CC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
87,561 | 2.35991 | 1.44638 | 1.22195 | 0.2047 | 89.65 | -0.2362 | 0.0895 | 0.3257 | 1,190.13 | 0.205397 | -351.119149 | -351.11002 | -351.109076 | -351.152458 | 35.961 | CC1CC11C2CC2C1C | CC1CC12C(C)C1CC12 | false | CC1CC12C(C)C1CC12 | C1C2CC3(CC3)C12 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
38,589 | 3.49395 | 1.70124 | 1.50937 | 1.8752 | 70.83 | -0.239 | 0.0581 | 0.2971 | 899.4811 | 0.13709 | -421.703695 | -421.697436 | -421.696492 | -421.73396 | 26.725 | C1C2OC11C3OC3CC21 | C1C2OC2C23CC(O2)C13 | false | C1C2CC3C4CC3(C4)C12 | C1C2OC2C23CC(O2)C13 | 124.139 | 28.989 | 0.315 | 2 | 0 |
12,055 | 3.49589 | 1.84408 | 1.52521 | 3.4592 | 68.04 | -0.2417 | -0.0296 | 0.2121 | 877.7258 | 0.141235 | -363.821461 | -363.813816 | -363.812872 | -363.85341 | 28.603 | CC1(CN2CC12)C=O | CC1(C=O)CN2CC21 | false | CCC1(C)CC2CC21 | C1CN2CC12 | 111.144 | 29.532 | -0.1106 | 2 | 0 |
125,256 | 3.83209 | 1.06387 | 0.83704 | 3.2423 | 75.3 | -0.2191 | 0.0067 | 0.2258 | 1,320.0699 | 0.125872 | -434.125107 | -434.116587 | -434.115643 | -434.159166 | 30.4 | CC1=CC(NC=O)=NN1 | Cc1cc(NC=O)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 125.131 | 33.0114 | 0.28642 | 2 | 2 |
117,258 | 4.7571 | 0.77098 | 0.74078 | 1.9955 | 76.97 | -0.2533 | 0.0204 | 0.2737 | 1,607.9453 | 0.170603 | -440.269669 | -440.260141 | -440.259197 | -440.305486 | 33.555 | CCOC(=N)C1COC1 | CCOC(=N)C1COC1 | true | CCCC(C)C1CCC1 | C1COC1 | 129.159 | 33.6617 | 0.64657 | 3 | 1 |
64,550 | 4.37833 | 1.10754 | 1.07503 | 2.8228 | 67.15 | -0.2618 | -0.0616 | 0.2003 | 1,106.6313 | 0.098971 | -473.787375 | -473.779626 | -473.778681 | -473.81983 | 28.944 | OC1(C=O)C2OC(=N)C12 | N=C1OC2C1C2(O)C=O | false | CCC1(C)C2CC(C)C21 | N=C1OC2CC12 | 127.099 | 27.1035 | -1.07773 | 4 | 2 |
41,217 | 2.28185 | 1.86001 | 1.09825 | 2.5735 | 81.9 | -0.2268 | -0.0121 | 0.2147 | 1,107.676 | 0.160329 | -385.909996 | -385.902122 | -385.901177 | -385.943223 | 30.485 | C1CC23OC4(CCC24)C13 | C1CC23OC4(CCC24)C13 | true | C1CC23CC4(CCC24)C13 | C1CC23OC4(CCC24)C13 | 122.167 | 31.995 | 1.3278 | 1 | 0 |
79,764 | 2.64811 | 1.93052 | 1.78981 | 1.8227 | 75.66 | -0.239 | 0.0681 | 0.3071 | 885.7719 | 0.16314 | -385.888649 | -385.882041 | -385.881097 | -385.919252 | 28.195 | OC1C2C3CC4C(C23)C14 | OC1C2C3CC4C1C4C32 | false | CC1C2C3CC4C1C4C32 | C1C2C3CC4C1C4C23 | 122.167 | 31.5638 | 0.489 | 1 | 1 |
615 | 7.16614 | 2.26831 | 2.01306 | 2.3104 | 53.26 | -0.2467 | 0.072 | 0.3186 | 656.974 | 0.131723 | -287.660591 | -287.653782 | -287.652837 | -287.691203 | 24.284 | CC1NC1CO | CC1NC1CO | true | CCC1CC1C | C1CN1 | 87.122 | 23.4715 | -0.661 | 2 | 2 |
105,388 | 1.88952 | 1.24882 | 0.90478 | 2.2739 | 72.45 | -0.2537 | -0.0286 | 0.2251 | 1,346.7448 | 0.155543 | -460.14844 | -460.138225 | -460.137281 | -460.185021 | 35.7 | CC1OC1(CO)CC=O | CC1OC1(CO)CC=O | true | CCCC1(CC)CC1C | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
131,443 | 3.3841 | 1.50896 | 1.05751 | 0.8709 | 63.86 | -0.2466 | -0.0074 | 0.2392 | 1,041.8806 | 0.102626 | -473.799071 | -473.79206 | -473.791116 | -473.830883 | 26.082 | OC1=NOC2=C1COC2 | Oc1noc2c1COC2 | false | CC1CCC2CCCC12 | c1noc2c1COC2 | 127.099 | 26.6608 | 0.4104 | 4 | 1 |
90,457 | 3.60582 | 1.18294 | 1.14886 | 1.0262 | 78.64 | -0.2372 | 0.0932 | 0.3304 | 1,204.5206 | 0.180756 | -424.218522 | -424.209222 | -424.208278 | -424.252213 | 35.221 | CC1OC2C(O1)C2(C)C | CC1OC2C(O1)C2(C)C | true | CC1CC2C(C1)C2(C)C | C1OC2CC2O1 | 128.171 | 32.989 | 1.1562 | 2 | 0 |
125,398 | 2.43471 | 1.77856 | 1.03718 | 1.1294 | 77.33 | -0.2221 | -0.0421 | 0.1801 | 1,102.1413 | 0.125417 | -434.05493 | -434.046856 | -434.045912 | -434.087323 | 31.033 | CC1=CON=C(N)C1=N | Cc1conc(N)c1=N | false | CC1CCCC(C)C1C | N=c1cconc1 | 125.131 | 31.5071 | 0.04469 | 4 | 2 |
4,524 | 3.82074 | 1.68896 | 1.18168 | 1.6445 | 60.4 | -0.1689 | 0.0582 | 0.227 | 947.8956 | 0.107158 | -415.872429 | -415.864136 | -415.863191 | -415.905043 | 30.216 | NC1=CC(O)=C(O)N1 | Nc1cc(O)c(O)[nH]1 | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 114.104 | 28.5347 | 0.0081 | 3 | 4 |
44,462 | 4.25058 | 1.47945 | 1.3493 | 4.8276 | 65.57 | -0.2601 | 0.0058 | 0.266 | 933.9251 | 0.113251 | -457.714647 | -457.708302 | -457.707357 | -457.745313 | 25.829 | O=C1CC23CC(O2)C3O1 | O=C1CC23CC(O2)C3O1 | true | CC1CC2C3CC2(C1)C3 | O=C1CC23CC(O2)C3O1 | 126.111 | 26.718 | -0.1568 | 3 | 0 |
30,215 | 3.44677 | 1.28942 | 0.99344 | 1.7453 | 81.54 | -0.1985 | 0.035 | 0.2335 | 1,193.8663 | 0.148536 | -401.952856 | -401.94447 | -401.943526 | -401.986144 | 31.315 | CC1=CC=C2C(O)CN12 | Cc1ccc2n1CC2O | false | CC1CC2C(C)CCC12 | c1cc2n(c1)CC2 | 123.155 | 34.1288 | 0.84352 | 2 | 1 |
6,997 | 2.65785 | 1.98775 | 1.53316 | 2.7082 | 64.97 | -0.2396 | 0.0261 | 0.2657 | 904.8004 | 0.140205 | -401.026438 | -401.017631 | -401.016687 | -401.059296 | 32.188 | CC1NC(=O)C1(C)O | CC1NC(=O)C1(C)O | true | CC1CC(C)C1(C)C | O=C1CCN1 | 115.132 | 28.2285 | -0.7443 | 2 | 2 |
66,452 | 2.95874 | 1.67065 | 1.49529 | 1.123 | 78.47 | -0.2176 | 0.07 | 0.2876 | 974.5926 | 0.159129 | -385.820645 | -385.813077 | -385.812132 | -385.852011 | 31.153 | CC12C3C1C1(O)C3CC21 | CC12C3C4CC1C4(O)C32 | false | CC12C3CC1C1(C)C3C21 | C1C2C3C1C1C2C31 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
32,206 | 2.70106 | 1.4398 | 1.01355 | 2.0708 | 86.65 | -0.2076 | -0.0073 | 0.2004 | 1,201.4058 | 0.16195 | -382.146965 | -382.138579 | -382.137634 | -382.179767 | 32.561 | CCC1=CC=CN=C1N | CCc1cccnc1N | false | CCC1CCCCC1C | c1ccncc1 | 122.171 | 38.0274 | 1.2262 | 2 | 1 |
60,538 | 2.38452 | 1.22534 | 1.05722 | 1.7117 | 85.07 | -0.2545 | 0.0846 | 0.3391 | 1,300.7621 | 0.203797 | -388.264898 | -388.254865 | -388.253921 | -388.299917 | 37.765 | CC(C1CC1)C1(C)CO1 | CC(C1CC1)C1(C)CO1 | true | CC(C1CC1)C1(C)CC1 | C1CC1CC1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
115,940 | 3.57663 | 1.05341 | 0.89672 | 2.5231 | 81.69 | -0.2158 | 0.0734 | 0.2891 | 1,344.0956 | 0.196242 | -404.325164 | -404.31647 | -404.315526 | -404.35846 | 33.839 | OCC1CCN2CC2C1 | OCC1CCN2CC2C1 | true | CCC1CCC2CC2C1 | C1CCN2CC2C1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
132,699 | 3.26046 | 1.42511 | 0.99166 | 1.7438 | 59.99 | -0.2365 | -0.0429 | 0.1936 | 1,054.3708 | 0.078399 | -513.973984 | -513.967045 | -513.9661 | -514.005375 | 26.455 | OC1=NC=C(O)C(F)=N1 | Oc1ncc(O)c(F)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 130.078 | 25.3196 | 0.0269 | 4 | 2 |
82,660 | 4.22182 | 1.34352 | 1.29775 | 3.8849 | 71.82 | -0.2333 | -0.0005 | 0.2328 | 992.7383 | 0.13791 | -421.807474 | -421.800587 | -421.799643 | -421.838577 | 27.957 | OC1C2CC3C1C2C3=O | O=C1C2CC3C(O)C2C13 | false | CC1C2CC3C(C)C2C13 | O=C1C2CC3CC2C13 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
29,939 | 3.28014 | 1.32906 | 0.95702 | 3.9444 | 84.01 | -0.2081 | -0.0268 | 0.1813 | 1,224.7734 | 0.148498 | -402.031084 | -402.022453 | -402.021509 | -402.064501 | 31.902 | CN1C=CC(C)=CC1=O | Cc1ccn(C)c(=O)c1 | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 123.155 | 36.42 | 0.69372 | 2 | 0 |
119,863 | 3.25075 | 0.98819 | 0.77232 | 2.41 | 80.29 | -0.2371 | -0.0377 | 0.1994 | 1,481.0549 | 0.15844 | -423.05736 | -423.048105 | -423.047161 | -423.09246 | 32.663 | COCC1=CCCC1=O | COCC1=CCCC1=O | true | CCCC1CCCC1C | O=C1C=CCC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
104,895 | 2.46817 | 1.25715 | 1.12929 | 3.1866 | 73.73 | -0.2474 | 0.0559 | 0.3033 | 1,199.0364 | 0.18334 | -461.356319 | -461.347048 | -461.346104 | -461.390512 | 34.848 | OCC1(CO)CCOC1 | OCC1(CO)CCOC1 | true | CCC1(CC)CCCC1 | C1CCOC1 | 132.159 | 32.0406 | -0.6223 | 3 | 2 |
69,170 | 2.17161 | 1.89513 | 1.27308 | 4.01 | 73.98 | -0.2408 | -0.0236 | 0.2172 | 1,027.0647 | 0.134303 | -421.793128 | -421.784887 | -421.783943 | -421.825818 | 31.056 | CC12CC1C(=O)C21CO1 | CC12CC1C(=O)C21CO1 | true | CC1C2CC2(C)C12CC2 | O=C1C2CC2C12CO2 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
34,529 | 3.91731 | 1.32233 | 1.24746 | 3.6864 | 76.17 | -0.2352 | -0.0611 | 0.1742 | 1,008.0459 | 0.115946 | -379.656042 | -379.64952 | -379.648575 | -379.686981 | 26.285 | N#CC1=CC2NC1C=C2 | N#CC1=CC2C=CC1N2 | false | CCC1CC2CCC1C2 | C1=CC2C=CC1N2 | 118.139 | 33.5477 | 0.34658 | 2 | 1 |
49,539 | 2.94651 | 1.20723 | 0.94244 | 2.603 | 72.65 | -0.2432 | -0.035 | 0.2082 | 1,198.3237 | 0.110187 | -420.519257 | -420.511351 | -420.510406 | -420.552088 | 29.576 | O=CC1C2OC1C2C#C | C#CC1C2OC1C2C=O | false | CCC1C2CC1C2CC | C1C2CC1O2 | 122.123 | 30.538 | -0.1681 | 2 | 0 |
114,384 | 2.45723 | 1.29019 | 1.12333 | 2.6373 | 82.28 | -0.2307 | 0.0659 | 0.2966 | 1,229.3456 | 0.193532 | -404.299082 | -404.289602 | -404.288658 | -404.332934 | 36.587 | CC1(C)C2CC(CO)N12 | CC1(C)C2CC(CO)N21 | false | CCC1CC2C1C2(C)C | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
85,382 | 1.95493 | 1.71782 | 0.97377 | 3.9193 | 69.49 | -0.2589 | -0.0353 | 0.2235 | 1,181.9438 | 0.134967 | -459.03261 | -459.024251 | -459.023307 | -459.065968 | 31.102 | CC1CC(=O)CC(=O)O1 | CC1CC(=O)CC(=O)O1 | true | CC1CC(C)CC(C)C1 | O=C1CCOC(=O)C1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
67,582 | 2.2865 | 2.23725 | 1.53502 | 1.3583 | 74.03 | -0.2188 | 0.0683 | 0.2872 | 925.6558 | 0.147982 | -401.889876 | -401.882401 | -401.881457 | -401.921243 | 30.324 | CC12C3C4C(CN13)C24O | CC12C3C4C(CN31)C42O | false | CC12C3CC4C(C31)C42C | C1C2C3C2C2C3N12 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
11,569 | 5.51655 | 0.92751 | 0.84587 | 1.3037 | 78.72 | -0.2546 | 0.0699 | 0.3245 | 1,433.7794 | 0.198776 | -350.196575 | -350.186822 | -350.185878 | -350.231726 | 35.498 | CCC(O)CC1CC1 | CCC(O)CC1CC1 | true | CCC(C)CC1CC1 | C1CC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
80,133 | 2.51881 | 1.74251 | 1.314 | 2.6304 | 72.7 | -0.2389 | -0.0281 | 0.2108 | 993.9468 | 0.136481 | -421.839402 | -421.831617 | -421.830673 | -421.871945 | 29.627 | OC1C2C=CCC2C1=O | O=C1C(O)C2C=CCC12 | false | CC1C(C)C2CCCC12 | O=C1CC2C=CCC12 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
5,006 | 3.47258 | 2.40103 | 1.42099 | 0.9676 | 66.6 | -0.2044 | -0.0372 | 0.1673 | 802.7626 | 0.097945 | -394.815508 | -394.808981 | -394.808037 | -394.845946 | 25.262 | NC1=CN=COC1=N | N=c1ocncc1N | false | CC1CCCCC1C | N=c1ccnco1 | 111.104 | 26.7701 | -0.26373 | 4 | 2 |
40,887 | 3.40578 | 1.4966 | 1.34238 | 3.1838 | 73.9 | -0.2386 | 0.0815 | 0.3201 | 1,017.493 | 0.160853 | -422.98289 | -422.975634 | -422.97469 | -423.014722 | 28.886 | C1CC2(O1)C1CCC2O1 | C1CC2(O1)C1CCC2O1 | true | C1CC2(C1)C1CCC2C1 | C1CC2(O1)C1CCC2O1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
110,001 | 1.95206 | 1.50721 | 1.07651 | 2.4859 | 79.37 | -0.2457 | -0.0255 | 0.2202 | 1,230.9262 | 0.180214 | -424.216122 | -424.206135 | -424.205191 | -424.251554 | 35.748 | COC1C(C)CC1C=O | COC1C(C)CC1C=O | true | CCC1CC(C)C1CC | C1CCC1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
121,913 | 4.04842 | 0.59729 | 0.57775 | 2.3065 | 86.47 | -0.2558 | 0.0626 | 0.3184 | 2,086.357 | 0.226184 | -426.639112 | -426.627358 | -426.626414 | -426.676604 | 42.491 | CCCCC(O)C(C)O | CCCCC(O)C(C)O | true | CCCCC(C)C(C)C | 132.203 | 37.2126 | 0.9183 | 2 | 2 | |
53,511 | 4.95687 | 0.58148 | 0.55592 | 0.7578 | 94.35 | -0.2441 | 0.0421 | 0.2862 | 2,033.2901 | 0.17853 | -349.90872 | -349.89734 | -349.896396 | -349.947278 | 39.683 | CC#CCC(C)CC#C | C#CCC(C)CC#CC | false | CCCCC(C)CCC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
83,637 | 2.08004 | 1.65117 | 1.30173 | 1.2888 | 84.47 | -0.2441 | 0.0709 | 0.315 | 1,136.3936 | 0.204954 | -388.26916 | -388.25983 | -388.258886 | -388.302594 | 37.027 | CC1C2CCC2C1(C)O | CC1C2CCC2C1(C)O | true | CC1C2CCC2C1(C)C | C1CC2CCC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
80,182 | 2.32935 | 1.7081 | 1.44135 | 2.2455 | 71.99 | -0.2567 | 0.0125 | 0.2693 | 997.9572 | 0.148452 | -439.085004 | -439.076839 | -439.075895 | -439.117612 | 31.413 | CC1C2OC(=N)C(O)C12 | CC1C2OC(=N)C(O)C12 | true | CC1CC2C(C)C2C1C | N=C1CC2CC2O1 | 127.143 | 31.2605 | -0.01073 | 3 | 2 |
19,036 | 4.21815 | 2.20984 | 1.87484 | 3.3852 | 60.24 | -0.2388 | -0.0143 | 0.2245 | 715.6 | 0.10842 | -382.522236 | -382.516568 | -382.515624 | -382.551925 | 22.868 | O=C1CC2OC3C2C13 | O=C1CC2OC3C1C23 | false | CC1CC2CC3C1C23 | O=C1CC2OC3C1C23 | 110.112 | 25.265 | -0.0274 | 2 | 0 |
96,276 | 2.08788 | 1.86131 | 1.15257 | 3.7899 | 76.14 | -0.2528 | 0.0405 | 0.2934 | 1,117.0071 | 0.172278 | -440.305645 | -440.297092 | -440.296148 | -440.33899 | 32.69 | CC1CCCOC(=N)O1 | CC1CCCOC(=N)O1 | true | CC1CCCCC(C)C1 | N=C1OCCCCO1 | 129.159 | 33.4597 | 1.13667 | 3 | 1 |
85,536 | 2.56634 | 1.63521 | 1.18709 | 4.7695 | 71.16 | -0.2537 | 0.0194 | 0.2731 | 1,059.6073 | 0.14906 | -439.102217 | -439.094315 | -439.093371 | -439.134888 | 30.408 | CC1OC(=O)CC2NC12 | CC1OC(=O)CC2NC21 | false | CC1CC(C)C2CC2C1 | O=C1CC2NC2CO1 | 127.143 | 30.8827 | -0.3378 | 3 | 1 |
34,531 | 3.80882 | 1.15694 | 0.98026 | 1.2432 | 92.21 | -0.2122 | -0.0137 | 0.1985 | 1,231.7014 | 0.160709 | -348.733696 | -348.725751 | -348.724807 | -348.765854 | 32.008 | C#CC1=CC2CC2CC1 | C#CC1=CC2CC2CC1 | true | CCC1CCC2CC2C1 | C1=CC2CC2CC1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
4,271 | 4.2453 | 1.89305 | 1.31069 | 4.9928 | 65.93 | -0.213 | -0.0226 | 0.1903 | 860.9396 | 0.097986 | -394.812844 | -394.806214 | -394.80527 | -394.84355 | 25.245 | NC1=CC(=N)N=CO1 | N=c1cc(N)ocn1 | false | CC1CCCC(C)C1 | N=c1ccocn1 | 111.104 | 26.7701 | -0.26373 | 4 | 2 |
101,653 | 3.87143 | 0.66801 | 0.65412 | 2.9724 | 76.76 | -0.2683 | -0.0368 | 0.2316 | 1,760.9917 | 0.179008 | -461.367922 | -461.357015 | -461.356071 | -461.404861 | 38.441 | CC(CO)CC(O)C=O | CC(CO)CC(O)C=O | true | CCC(C)CC(C)CC | 132.159 | 32.9376 | -0.4353 | 3 | 2 | |
72,886 | 2.92312 | 1.42696 | 1.17256 | 1.7644 | 82.93 | -0.236 | 0.0676 | 0.3036 | 1,145.1422 | 0.182213 | -387.046174 | -387.037725 | -387.036781 | -387.07921 | 33.137 | CC12COC1C1(CC1)C2 | CC12COC1C1(CC1)C2 | true | CC12CCC1C1(CC1)C2 | C1OC2C1CC21CC1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
100,165 | 2.47228 | 0.9557 | 0.8712 | 2.0588 | 86.05 | -0.2187 | -0.0274 | 0.1913 | 1,493.7269 | 0.16676 | -403.120309 | -403.108956 | -403.108012 | -403.158166 | 38.986 | CNC(C)(C=O)C#CC | CC#CC(C)(C=O)NC | false | CCCC(C)(CC)CC | 125.171 | 36.9787 | 0.1867 | 2 | 1 | |
127,339 | 3.33193 | 1.48265 | 1.03275 | 5.1 | 68.93 | -0.2456 | -0.0481 | 0.1975 | 1,076.8807 | 0.1028 | -470.043743 | -470.036306 | -470.035362 | -470.075868 | 27.427 | CN1C=NC(=O)C(O)=N1 | Cn1cnc(=O)c(O)n1 | false | CC1CCC(C)C(C)C1 | O=c1cn[nH]cn1 | 127.103 | 28.9378 | -1.1191 | 5 | 1 |
45,128 | 2.89761 | 1.76053 | 1.18 | 5.812 | 59.09 | -0.28 | -0.0728 | 0.2072 | 963.6675 | 0.089022 | -493.72403 | -493.71691 | -493.715966 | -493.756639 | 26.077 | O=C1OC2CC2OC1=O | O=C1OC2CC2OC1=O | true | CC1CC2CC2CC1C | O=C1OC2CC2OC1=O | 128.083 | 24.377 | -0.7727 | 4 | 0 |
84,209 | 3.75269 | 1.63412 | 1.5174 | 1.1807 | 84.9 | -0.1929 | -0.0302 | 0.1626 | 944.9643 | 0.160042 | -348.631827 | -348.625016 | -348.624072 | -348.662561 | 29.011 | CC1C=C2C3C4C3C2C14 | CC1C=C2C3C1C1C2C31 | false | CC1CC2C3C1C1C2C31 | C1=C2C3C(C1)C1C2C31 | 118.179 | 34.697 | 1.6843 | 0 | 0 |
127,694 | 3.29412 | 1.50288 | 1.03874 | 1.9569 | 76.18 | -0.2539 | -0.0707 | 0.1832 | 1,086.0405 | 0.114329 | -446.290616 | -446.282659 | -446.281715 | -446.323431 | 29.333 | CN1N=NC(=N)NC1=N | Cn1nnc(=N)[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1nn[nH]c(=N)[nH]1 | 126.123 | 27.0631 | -1.89786 | 5 | 3 |
46,675 | 2.91257 | 1.79843 | 1.35954 | 5.0114 | 68.97 | -0.2425 | 0.009 | 0.2515 | 934.7138 | 0.126197 | -437.814319 | -437.807652 | -437.806708 | -437.845198 | 27.078 | O=C1NCC2C3CC12O3 | O=C1NCC2C3CC12O3 | true | CC1CCC2C3CC12C3 | O=C1NCC2C3CC12O3 | 125.127 | 28.7207 | -0.7263 | 2 | 1 |
64,264 | 2.50583 | 1.52028 | 1.44542 | 1.3014 | 84.01 | -0.2551 | 0.0736 | 0.3287 | 1,079.8277 | 0.207714 | -388.29519 | -388.286834 | -388.285889 | -388.327288 | 34.815 | CC1(O)CCC2CC1C2 | CC1(O)CCC2CC1C2 | true | CC1(C)CCC2CC1C2 | C1CC2CC(C1)C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
40,290 | 2.54164 | 1.58435 | 1.20563 | 1.0237 | 78.29 | -0.2411 | 0.0846 | 0.3257 | 1,107.7789 | 0.183717 | -424.202357 | -424.194056 | -424.193112 | -424.235165 | 32.607 | C1CC11COCCCO1 | C1COCC2(CC2)OC1 | false | C1CCCC2(CC1)CC2 | C1COCC2(CC2)OC1 | 128.171 | 33.353 | 0.9559 | 2 | 0 |
118,882 | 2.85933 | 1.1515 | 0.99109 | 1.694 | 82.26 | -0.2288 | 0.0796 | 0.3084 | 1,321.4207 | 0.192701 | -404.298942 | -404.289459 | -404.288515 | -404.333327 | 35.872 | CCOC1(C)CN2CC12 | CCOC1(C)CN2CC21 | false | CCCC1(C)CC2CC21 | C1CN2CC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
78,120 | 2.25274 | 1.62298 | 1.32987 | 2.3807 | 74.39 | -0.2635 | -0.0179 | 0.2457 | 1,021.3596 | 0.124397 | -396.898022 | -396.889881 | -396.888937 | -396.930809 | 30.232 | CC1C2C(C#N)C(=N)N12 | CC1C2C(C#N)C(=N)N12 | true | CCC1C(C)C2C(C)C12 | N=C1CC2CN12 | 121.143 | 31.9187 | 0.18975 | 2 | 1 |
4,326 | 3.92885 | 1.87377 | 1.26869 | 3.1476 | 63.85 | -0.2144 | -0.0261 | 0.1883 | 872.4547 | 0.098092 | -398.676638 | -398.670326 | -398.669382 | -398.706964 | 24.743 | OC1=CC(=O)NC=C1 | O=c1cc(O)cc[nH]1 | false | CC1CCCC(C)C1 | O=c1cccc[nH]1 | 111.1 | 28.7275 | 0.0805 | 2 | 2 |
93,604 | 2.78346 | 1.24383 | 0.90434 | 4.6926 | 89.11 | -0.2476 | -0.0318 | 0.2158 | 1,307.8338 | 0.171289 | -366.06628 | -366.05703 | -366.056086 | -366.100165 | 34.349 | CC1CCC(C#N)=C1C | CC1=C(C#N)CCC1C | false | CCC1CCC(C)C1C | C1=CCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
80,129 | 2.51262 | 1.80774 | 1.29037 | 3.4367 | 76.89 | -0.2409 | 0.0023 | 0.2431 | 1,017.3264 | 0.149361 | -401.977984 | -401.970305 | -401.969361 | -402.01017 | 29.518 | CC1C2C=CCN2C1=O | CC1C(=O)N2CC=CC12 | false | CC1C(C)C2CCCC12 | O=C1CC2C=CCN12 | 123.155 | 33.805 | 0.4031 | 1 | 0 |
133,442 | 3.17362 | 1.4781 | 1.00843 | 1.6481 | 54.53 | -0.2764 | -0.1095 | 0.1669 | 1,006.3175 | 0.051985 | -553.953075 | -553.94622 | -553.945275 | -553.985276 | 24.74 | FC1=NOC(=N)N=C1F | N=c1nc(F)c(F)no1 | false | CC1CCC(C)C(C)C1 | N=c1nccno1 | 133.057 | 20.0687 | -0.17273 | 4 | 1 |
62,878 | 2.79937 | 1.54786 | 1.15108 | 1.9255 | 79.53 | -0.2481 | 0.0733 | 0.3214 | 1,122.2247 | 0.180337 | -424.166828 | -424.15751 | -424.156565 | -424.199835 | 37.153 | CC1(O)C2CC1C2(C)O | CC1(O)C2CC1C2(C)O | true | CC1(C)C2CC1C2(C)C | C1C2CC1C2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
33,158 | 5.10878 | 0.78392 | 0.71762 | 2.8982 | 71.1 | -0.1982 | 0.0298 | 0.228 | 1,525.837 | 0.136755 | -455.171336 | -455.162481 | -455.161537 | -455.205753 | 31.936 | OCCN1C=NC(O)=C1 | OCCn1cnc(O)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 128.131 | 30.9776 | -0.419 | 4 | 2 |
59,208 | 3.32038 | 1.20215 | 1.08143 | 1.6934 | 81.97 | -0.2338 | 0.0026 | 0.2363 | 1,223.4453 | 0.182197 | -387.04556 | -387.037073 | -387.036129 | -387.078517 | 33.5 | CC(C)C1C2OC1C=C2 | CC(C)C1C2C=CC1O2 | false | CC(C)C1C2CCC1C2 | C1=CC2CC1O2 | 124.183 | 36.129 | 1.5958 | 1 | 0 |
67,430 | 2.65572 | 1.50038 | 1.23227 | 3.3115 | 74.51 | -0.2397 | -0.023 | 0.2167 | 1,055.7638 | 0.13463 | -421.773305 | -421.765336 | -421.764392 | -421.805878 | 30.034 | CC12C3OC1CC23C=O | CC12C3CC1(C=O)C2O3 | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
14,564 | 0 | 0.56495 | 0.56495 | 0.0006 | 95.14 | -0.3024 | -0.1281 | 0.1744 | 1,712.2984 | 0.037484 | -337.959005 | -337.951981 | -337.951037 | -337.98329 | 23.324 | N#CC#CC#CC#N | N#CC#CC#CC#N | true | CCCCCCCC | 100.08 | 26.778 | 0.04036 | 2 | 0 | |
47,687 | 2.28893 | 1.72423 | 1.11216 | 2.0303 | 67.17 | -0.2752 | -0.0322 | 0.243 | 1,063.4287 | 0.124858 | -475.047882 | -475.039952 | -475.039008 | -475.081119 | 29.11 | N=C1COCCC(=O)O1 | N=C1COCCC(=O)O1 | true | CC1CCCCC(C)C1 | N=C1COCCC(=O)O1 | 129.115 | 29.2547 | -0.07283 | 4 | 1 |
44,004 | 3.60011 | 1.4701 | 1.39717 | 2.7005 | 67.23 | -0.2245 | 0.0002 | 0.2247 | 953.1194 | 0.125711 | -437.857018 | -437.850207 | -437.849263 | -437.888135 | 27.533 | O=C1CC23CC2(CN3)O1 | O=C1CC23CC2(CN3)O1 | true | CC1CC23CCC2(C1)C3 | O=C1CC23CC2(CN3)O1 | 125.127 | 28.7907 | -0.5822 | 3 | 1 |
46,773 | 2.61927 | 1.87663 | 1.29181 | 4.1985 | 71.97 | -0.2589 | 0.0079 | 0.2668 | 976.7281 | 0.138996 | -421.88847 | -421.881569 | -421.880625 | -421.920044 | 27.018 | O=C1OCC2C=CCC12 | O=C1OCC2C=CCC12 | true | CC1CCC2CCCC12 | O=C1OCC2C=CCC12 | 124.139 | 31.696 | 0.7355 | 2 | 0 |
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