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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
43,741 | 4.28058 | 1.05606 | 1.02548 | 3.373 | 72.22 | -0.2464 | 0.0322 | 0.2786 | 1,199.7935 | 0.148637 | -439.111205 | -439.103091 | -439.102147 | -439.14502 | 30.269 | O=C1CC2(CCOC2)N1 | O=C1CC2(CCOC2)N1 | true | CC1CC2(CCCC2)C1 | O=C1CC2(CCOC2)N1 | 127.143 | 30.9267 | -0.3346 | 2 | 1 |
33,360 | 5.68915 | 0.69841 | 0.67123 | 1.0354 | 83.45 | -0.2498 | -0.0294 | 0.2204 | 1,620.0811 | 0.111815 | -420.560541 | -420.552075 | -420.551131 | -420.595006 | 30.137 | C#CC#CC1COCO1 | C#CC#CC1COCO1 | true | CCCCC1CCCC1 | C1COCO1 | 122.123 | 32.301 | -0.0041 | 2 | 0 |
3,751 | 4.18894 | 3.44385 | 1.91264 | 3.5698 | 52.72 | -0.2243 | 0.0024 | 0.2268 | 625.4992 | 0.090913 | -356.684693 | -356.678225 | -356.677281 | -356.716883 | 22.06 | CN1C=NOC1=N | Cn1cnoc1=N | false | CC1CCCC1C | N=c1[nH]cno1 | 99.093 | 21.3287 | -0.50743 | 4 | 1 |
60,608 | 2.13174 | 1.354 | 1.09642 | 2.3837 | 82.77 | -0.2211 | -0.0179 | 0.2032 | 1,258.2618 | 0.191316 | -404.334038 | -404.323494 | -404.32255 | -404.369882 | 38.082 | CC(C1CN1C)C(C)=O | CC(=O)C(C)C1CN1C | false | CC(C)C(C)C1CC1C | C1CN1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
126,189 | 2.9517 | 1.21864 | 0.92331 | 2.1129 | 75.5 | -0.24 | 0.006 | 0.246 | 1,283.2261 | 0.146661 | -439.102543 | -439.093209 | -439.092265 | -439.137459 | 33.41 | CCC1=C(C)C(O)=NO1 | CCc1onc(O)c1C | false | CCC1CCC(C)C1C | c1cnoc1 | 127.143 | 32.2828 | 1.25102 | 3 | 1 |
48,454 | 1.8886 | 1.71351 | 1.27314 | 3.3503 | 65.49 | -0.2704 | -0.0603 | 0.2102 | 1,024.5673 | 0.086483 | -456.550147 | -456.541769 | -456.540825 | -456.58372 | 29.397 | O=CC1(COC1=O)C#C | C#CC1(C=O)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 124.095 | 28.289 | -0.6383 | 3 | 0 |
133,597 | 2.63512 | 1.36802 | 1.09816 | 3.4428 | 54.91 | -0.2615 | -0.0394 | 0.2221 | 1,064.969 | 0.096257 | -568.20462 | -568.19647 | -568.195526 | -568.238687 | 29.023 | FC(F)(F)C1CCC1=O | O=C1CCC1C(F)(F)F | false | CC1CCC1C(C)(C)C | O=C1CCC1 | 138.088 | 23.786 | 1.5278 | 1 | 0 |
120,511 | 3.81735 | 0.73576 | 0.65765 | 0.9093 | 79.23 | -0.2488 | 0.0307 | 0.2795 | 1,725.7557 | 0.169451 | -440.278246 | -440.268173 | -440.267229 | -440.314409 | 35.233 | CN=C1CC(CCO)O1 | CN=C1CC(CCO)O1 | true | CCCC1CC(CC)C1 | N=C1CCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
20,634 | 3.90872 | 1.86779 | 1.27381 | 3.8225 | 69.65 | -0.2368 | -0.0695 | 0.1673 | 909.5698 | 0.107325 | -378.711668 | -378.704625 | -378.70368 | -378.743005 | 26.044 | CC1=CC(=N)ON=C1 | Cc1cnoc(=N)c1 | false | CC1CCCC(C)C1 | N=c1cccno1 | 110.116 | 27.0947 | 0.46249 | 3 | 1 |
50,300 | 3.28725 | 1.46252 | 1.10963 | 5.5963 | 71.3 | -0.2463 | -0.0231 | 0.2232 | 1,058.7586 | 0.126907 | -434.077664 | -434.070272 | -434.069328 | -434.109727 | 28.019 | N=C1C2NC2CN1C=O | N=C1C2NC2CN1C=O | true | CCC1CC2CC2C1C | N=C1NCC2NC12 | 125.131 | 31.2084 | -1.22393 | 3 | 2 |
62,385 | 2.42918 | 1.7737 | 1.32702 | 0.5264 | 87.65 | -0.2521 | 0.0484 | 0.3005 | 1,056.4025 | 0.183505 | -349.915819 | -349.907579 | -349.906635 | -349.947885 | 33.831 | CC1(C#C)C2CC1CC2 | C#CC1(C)C2CCC1C2 | false | CCC1(C)C2CCC1C2 | C1CC2CC1C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
86,688 | 2.31085 | 1.32933 | 0.93854 | 4.1381 | 80.33 | -0.2441 | 0.0175 | 0.2616 | 1,261.9939 | 0.145842 | -401.925064 | -401.915578 | -401.914634 | -401.960932 | 33.605 | CC1CN(C=O)C1C#C | C#CC1C(C)CN1C=O | false | CCC1CC(C)C1CC | C1CNC1 | 123.155 | 34.555 | 0.0963 | 1 | 0 |
88,893 | 6.20142 | 0.56821 | 0.54359 | 5.662 | 91.51 | -0.278 | -0.0347 | 0.2432 | 1,981.8365 | 0.14679 | -364.793535 | -364.784026 | -364.783082 | -364.829065 | 33.848 | CC1CC1CC#CC#N | CC1CC1CC#CC#N | true | CCCCCC1CC1C | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
21,865 | 3.45932 | 2.38952 | 1.41329 | 3.5313 | 59.24 | -0.2545 | -0.0851 | 0.1694 | 776.7355 | 0.071651 | -430.669302 | -430.662801 | -430.661857 | -430.700097 | 24.009 | OC1=CN=NOC1=N | N=c1onncc1O | false | CC1CCCCC1C | N=c1ccnno1 | 113.076 | 21.8175 | -0.74533 | 5 | 2 |
60,055 | 2.43838 | 1.1413 | 0.93598 | 1.8777 | 75.37 | -0.2321 | 0.0662 | 0.2983 | 1,345.8592 | 0.179926 | -461.344366 | -461.334249 | -461.333305 | -461.379096 | 38.623 | CC(O)CC1(O)CC1O | CC(O)CC1(O)CC1O | true | CC(C)CC1(C)CC1C | C1CC1 | 132.159 | 31.8714 | -0.747 | 3 | 3 |
99,580 | 2.30136 | 1.11796 | 0.79341 | 5.2363 | 80.11 | -0.2604 | -0.0367 | 0.2236 | 1,453.7496 | 0.167816 | -403.180001 | -403.16923 | -403.168286 | -403.217106 | 37.095 | CCC(C#N)C(C)C=O | CCC(C#N)C(C)C=O | true | CCC(C)C(CC)CC | 125.171 | 34.622 | 1.37118 | 2 | 0 | |
18,814 | 4.27464 | 2.18803 | 1.82721 | 1.3615 | 63.15 | -0.238 | -0.0195 | 0.2185 | 733.6893 | 0.121066 | -362.638506 | -362.632689 | -362.631745 | -362.668338 | 23.421 | O=C1CC2C3C1CN23 | O=C1CC2C3C1CN23 | true | CC1CC2C3CC1C23 | O=C1CC2C3C1CN23 | 109.128 | 27.396 | -0.3582 | 2 | 0 |
77,243 | 2.77828 | 0.93486 | 0.85583 | 5.0509 | 73.21 | -0.2362 | -0.0141 | 0.2221 | 1,411.9815 | 0.155054 | -460.147326 | -460.136973 | -460.136029 | -460.183236 | 37.053 | CC1(O)C(O)C1CC=O | CC1(O)C(O)C1CC=O | true | CCCC1C(C)C1(C)C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
84,653 | 2.378 | 1.80858 | 1.37711 | 2.6796 | 75.3 | -0.2472 | -0.012 | 0.2352 | 1,010.3702 | 0.160483 | -423.021361 | -423.013461 | -423.012517 | -423.053273 | 31.64 | CC1C2OC2C=CC1O | CC1C(O)C=CC2OC21 | false | CC1CCC2CC2C1C | C1=CC2OC2CC1 | 126.155 | 32.9718 | 0.3206 | 2 | 1 |
130,747 | 2.17443 | 1.93001 | 1.02915 | 1.3979 | 65.52 | -0.2751 | -0.098 | 0.1771 | 1,020.691 | 0.06563 | -488.71958 | -488.712337 | -488.711393 | -488.751908 | 25.354 | O=C1OCC2=C1N=NO2 | O=C1OCc2onnc21 | false | CC1CCC2CCCC12 | O=C1OCc2onnc21 | 126.071 | 23.4175 | -0.26 | 5 | 0 |
28,798 | 3.15794 | 1.65853 | 1.10756 | 2.1498 | 71.32 | -0.1638 | 0.0672 | 0.231 | 1,035.5022 | 0.126357 | -437.905465 | -437.897878 | -437.896934 | -437.937533 | 28.742 | OC1=CC=C2OCCN12 | Oc1ccc2n1CCO2 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCO2 | 125.127 | 31.5918 | 0.5861 | 3 | 1 |
125,052 | 2.2957 | 1.88877 | 1.04395 | 2.6258 | 78.67 | -0.2082 | -0.0436 | 0.1646 | 1,090.1427 | 0.124497 | -434.054412 | -434.045891 | -434.044947 | -434.087932 | 31.61 | CC1=C(N)ON=CC1=N | Cc1c(N)oncc1=N | false | CC1CCCC(C)C1C | N=c1cconc1 | 125.131 | 31.5071 | 0.04469 | 4 | 2 |
21,710 | 8.58585 | 1.21462 | 1.06416 | 2.4706 | 63.09 | -0.2257 | -0.0116 | 0.2141 | 1,014.7019 | 0.085974 | -407.013706 | -407.006506 | -407.005562 | -407.046051 | 24.46 | NC=NC1=NNN=N1 | NC=Nc1nn[nH]n1 | false | CCCC1CCCC1 | c1nn[nH]n1 | 112.096 | 26.5171 | -1.1818 | 4 | 2 |
113,612 | 3.44374 | 0.67148 | 0.59349 | 4.6458 | 91.75 | -0.258 | -0.0542 | 0.2037 | 1,869.8186 | 0.157135 | -385.864503 | -385.854501 | -385.853557 | -385.900865 | 34.805 | CCC1CC1C#CC=O | CCC1CC1C#CC=O | true | CCCCC1CC1CC | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
90,905 | 3.43217 | 1.52455 | 1.43887 | 0.7609 | 84.52 | -0.2105 | 0.0072 | 0.2177 | 1,010.7192 | 0.171588 | -365.897901 | -365.890605 | -365.889661 | -365.928989 | 30.921 | CC1CN2C3CC12C=C3 | CC1CN2C3C=CC12C3 | false | CC1CC2C3CCC12C3 | C1=CC23CCN2C1C3 | 121.183 | 36.146 | 1.019 | 1 | 0 |
9,219 | 6.63533 | 0.99759 | 0.89816 | 4.5739 | 60.82 | -0.2616 | -0.0033 | 0.2583 | 1,243.8385 | 0.116869 | -436.955535 | -436.946649 | -436.945705 | -436.990317 | 29.259 | COC(=O)COC=N | COC(=O)COC=N | true | CCCCC(C)CC | 117.104 | 26.7517 | -0.21693 | 4 | 1 | |
103,651 | 2.50485 | 1.1793 | 1.08068 | 1.769 | 86.88 | -0.2486 | 0.0103 | 0.2589 | 1,294.9304 | 0.205166 | -388.307181 | -388.297306 | -388.296362 | -388.341906 | 37.881 | CCC1(C)CC(O)C=C1 | CCC1(C)C=CC(O)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
7,097 | 7.69879 | 0.89432 | 0.81332 | 1.0984 | 71.95 | -0.2635 | 0.0315 | 0.295 | 1,387.7217 | 0.139738 | -363.84278 | -363.833555 | -363.832611 | -363.877327 | 32.363 | CCOC(=N)CC#C | C#CCC(=N)OCC | false | CCCC(C)CCC | 111.144 | 32.8027 | 1.02347 | 2 | 1 | |
32,846 | 6.23228 | 0.76544 | 0.69806 | 1.4302 | 85.62 | -0.1752 | 0.0457 | 0.2209 | 1,674.3742 | 0.170577 | -403.18079 | -403.171139 | -403.170195 | -403.216122 | 34.947 | CCNC1=CC(C)=CO1 | CCNc1cc(C)co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 125.171 | 37.6087 | 2.01982 | 2 | 1 |
54,646 | 4.00259 | 1.10254 | 0.87369 | 1.4006 | 74.06 | -0.2396 | -0.0744 | 0.1651 | 1,275.0742 | 0.12409 | -434.116617 | -434.107975 | -434.107031 | -434.150734 | 30.939 | CC(=O)C1=NCC(=N)N1 | CC(=O)C1=NCC(=N)N1 | true | CC1CCC(C(C)C)C1 | N=C1CN=CN1 | 125.131 | 33.8454 | -0.44563 | 3 | 2 |
23,390 | 3.05553 | 1.39063 | 1.31519 | 1.4093 | 72.87 | -0.2427 | -0.008 | 0.2347 | 1,022.4908 | 0.124912 | -437.814311 | -437.807003 | -437.806059 | -437.846011 | 28.75 | ON=C1C2CC=CC1O2 | ON=C1C2C=CCC1O2 | false | CCC1C2CCCC1C2 | N=C1C2C=CCC1O2 | 125.127 | 31.6395 | 0.5439 | 3 | 1 |
94,764 | 3.84166 | 1.15659 | 1.01227 | 2.144 | 73.13 | -0.26 | 0.0104 | 0.2704 | 1,162.238 | 0.137922 | -418.008155 | -418.000242 | -417.999298 | -418.040596 | 30.452 | OC1CCC2(NC12)C#N | N#CC12CCC(O)C1N2 | false | CCC12CCC(C)C1C2 | C1CC2NC2C1 | 124.143 | 30.5085 | -0.62472 | 3 | 2 |
8,834 | 3.13445 | 1.47807 | 1.09056 | 2.6 | 55.09 | -0.2972 | -0.0703 | 0.2268 | 1,019.7336 | 0.092652 | -435.745727 | -435.73712 | -435.736176 | -435.779897 | 29.096 | OCC(=O)C(O)C#N | N#CC(O)C(=O)CO | false | CCC(C)C(C)CC | 115.088 | 23.7126 | -1.56772 | 4 | 2 | |
124,348 | 4.36929 | 1.13947 | 0.91397 | 0.8813 | 70.41 | -0.2869 | -0.0742 | 0.2127 | 1,235.3711 | 0.11145 | -450.145628 | -450.137012 | -450.136068 | -450.179879 | 29.521 | CC(=O)N1N=NC(C)=N1 | CC(=O)n1nnc(C)n1 | false | CC1CCC(C(C)C)C1 | c1nn[nH]n1 | 126.119 | 28.8545 | -0.35838 | 5 | 0 |
27,840 | 2.05374 | 1.79673 | 0.95939 | 6.2416 | 75.62 | -0.1957 | -0.0104 | 0.1853 | 1,147.6546 | 0.113628 | -454.021917 | -454.013822 | -454.012877 | -454.054106 | 31.754 | NC1=CC(N)=CC(=O)O1 | Nc1cc(N)oc(=O)c1 | false | CC1CC(C)CC(C)C1 | O=c1cccco1 | 126.115 | 33.8028 | -0.1958 | 4 | 2 |
126,447 | 2.65917 | 1.50457 | 0.97222 | 1.7968 | 81.1 | -0.2203 | -0.0401 | 0.1802 | 1,183.9797 | 0.137635 | -414.178951 | -414.170679 | -414.169735 | -414.212246 | 30.719 | CCC1=NNN=CC1=N | CCc1n[nH]ncc1=N | false | CCC1CCCCC1C | N=c1cn[nH]nc1 | 124.147 | 31.6154 | -0.15343 | 3 | 2 |
22,071 | 2.54162 | 1.15678 | 0.97535 | 1.6329 | 79.38 | -0.2402 | 0.011 | 0.2512 | 1,295.0422 | 0.167435 | -440.240031 | -440.229957 | -440.229013 | -440.274583 | 37.885 | CC1C(CC1(C)O)=NO | CC1C(=NO)CC1(C)O | false | CCC1CC(C)(C)C1C | N=C1CCC1 | 129.159 | 33.6263 | 0.6074 | 3 | 2 |
71,675 | 2.80147 | 2.06083 | 1.79669 | 2.7304 | 72.84 | -0.2378 | 0.0704 | 0.3082 | 848.9401 | 0.150979 | -401.917531 | -401.91131 | -401.910366 | -401.947597 | 27.182 | OC12CC3C4C1N4CC23 | OC12CC3C4C1N4CC32 | false | CC12CC3C4C(CC31)C42 | C1C2C3CN4C2C4C13 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
21,863 | 7.96586 | 1.33485 | 1.14327 | 3.9169 | 56.33 | -0.2525 | -0.0734 | 0.1791 | 928.9564 | 0.072446 | -430.721562 | -430.715065 | -430.714121 | -430.752383 | 23.265 | OC1=CN(C=O)N=N1 | O=Cn1cc(O)nn1 | false | CCC1CCC(C)C1 | c1c[nH]nn1 | 113.076 | 23.8353 | -0.978 | 5 | 1 |
120,338 | 3.56356 | 1.03332 | 1.00413 | 2.5845 | 75.41 | -0.2354 | 0.082 | 0.3174 | 1,271.1402 | 0.172356 | -440.247516 | -440.239144 | -440.2382 | -440.281131 | 31.655 | OCCN1C2COCC12 | OCCN1C2COCC21 | false | CCCC1C2CCCC12 | C1OCC2NC12 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
72,502 | 2.54291 | 1.81356 | 1.48271 | 1.1074 | 69.78 | -0.2428 | 0.057 | 0.2999 | 955.6744 | 0.161457 | -460.163908 | -460.156528 | -460.155584 | -460.195174 | 30.199 | OC12COC(C1)COC2 | OC12COCC(C1)OC2 | false | CC12CCCC(CC1)C2 | C1OCC2CC1CO2 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
77,590 | 2.7354 | 1.4206 | 1.20042 | 0.9113 | 75.62 | -0.2472 | 0.0751 | 0.3223 | 1,119.9614 | 0.156735 | -422.972017 | -422.963238 | -422.962294 | -423.005073 | 33.418 | CC1C2(C)OC2C11CO1 | CC1C2(C)OC2C12CO2 | false | CC1C2(C)CC2C12CC2 | C1OC12CC1OC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
3,845 | 6.21933 | 2.97822 | 2.01386 | 0.1101 | 52.13 | -0.2583 | -0.0995 | 0.1588 | 571.9005 | 0.069525 | -351.646368 | -351.641162 | -351.640218 | -351.675535 | 18.7 | N=C1NN=NC=N1 | N=c1ncnn[nH]1 | false | CC1CCCCC1 | N=c1ncnn[nH]1 | 97.081 | 20.0324 | -1.32083 | 4 | 2 |
40,331 | 4.62854 | 1.3116 | 1.25936 | 1.124 | 74.79 | -0.2115 | 0.0615 | 0.273 | 1,027.0247 | 0.136971 | -380.710805 | -380.703893 | -380.702949 | -380.742499 | 27.388 | C1NC1C12C3C4C(C13)N24 | C1NC1C12C3C4C(C31)N42 | false | C1CC1C12C3C4C3C1C42 | C1NC1C12C3C4C(C31)N42 | 120.155 | 30.9167 | -0.977 | 2 | 1 |
23,528 | 3.29246 | 1.21776 | 1.14354 | 1.5858 | 76.42 | -0.2396 | 0.0062 | 0.2458 | 1,144.3004 | 0.147697 | -439.008472 | -439.000345 | -438.999401 | -439.040988 | 31.402 | CC1C2COC1C2=NO | CC1C2COC1C2=NO | true | CCC1C2CCC1C2C | N=C1C2COC1C2 | 127.143 | 31.6155 | 0.4813 | 3 | 1 |
52,847 | 2.76581 | 1.01869 | 0.92299 | 1.791 | 86.49 | -0.2391 | 0.0139 | 0.253 | 1,394.5973 | 0.1577 | -385.875925 | -385.866132 | -385.865188 | -385.912945 | 35 | CC#CC1(O)CCC=C1 | CC#CC1(O)C=CCC1 | false | CCCC1(C)CCCC1 | C1=CCCC1 | 122.167 | 36.7738 | 1.0908 | 1 | 1 |
75,857 | 3.39456 | 1.25448 | 0.94956 | 3.5072 | 72.7 | -0.2427 | -0.0575 | 0.1853 | 1,142.138 | 0.102559 | -432.91672 | -432.908598 | -432.907654 | -432.949713 | 29.578 | NC1C(=O)NC=C1C#N | N#CC1=CNC(=O)C1N | false | CCC1CCC(C)C1C | O=C1CC=CN1 | 123.115 | 29.8141 | -1.14902 | 3 | 2 |
110,912 | 2.23765 | 1.47309 | 1.09717 | 3.172 | 79.09 | -0.2334 | -0.0266 | 0.2067 | 1,190.8616 | 0.1699 | -403.105957 | -403.096998 | -403.096054 | -403.139928 | 33.156 | CCC1C2CC(C=O)N12 | CCC1C2CC(C=O)N12 | true | CCC1CC2C(CC)C12 | C1CN2CC12 | 125.171 | 34.175 | 0.4204 | 2 | 0 |
85,327 | 2.14881 | 1.94426 | 1.22036 | 3.435 | 71.15 | -0.2135 | -0.0361 | 0.1775 | 1,042.983 | 0.148089 | -439.064215 | -439.056236 | -439.055292 | -439.097094 | 30.004 | CN1CC(=O)C2OCC12 | CN1CC(=O)C2OCC21 | false | CC1CC(C)C2CCC12 | O=C1CNC2COC12 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
9,878 | 4.92013 | 0.99475 | 0.92712 | 5.305 | 72.76 | -0.2573 | 0.0388 | 0.2961 | 1,262.3914 | 0.153708 | -343.982104 | -343.973447 | -343.972503 | -344.015818 | 31.218 | CC1(CCC#N)CN1 | CC1(CCC#N)CN1 | true | CCCCC1(C)CC1 | C1CN1 | 110.16 | 31.2547 | 0.65208 | 2 | 1 |
5,078 | 3.34084 | 1.91715 | 1.2369 | 1.4874 | 72.54 | -0.1761 | 0.0535 | 0.2296 | 976.9494 | 0.141062 | -363.906355 | -363.897187 | -363.896243 | -363.940436 | 32.117 | CC1=CNC(C)=C1O | Cc1c[nH]c(C)c1O | false | CC1CCC(C)C1C | c1cc[nH]c1 | 111.144 | 31.9315 | 1.33714 | 1 | 2 |
51,243 | 3.55829 | 1.12189 | 0.98149 | 3.1032 | 68.99 | -0.2622 | -0.0063 | 0.2559 | 1,203.2408 | 0.134778 | -458.943091 | -458.934811 | -458.933867 | -458.977418 | 29.637 | O=COC12CCC1OC2 | O=COC12CCC1OC2 | true | CCCC12CCC1CC2 | C1CC2OCC12 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
39,778 | 3.07449 | 1.88982 | 1.52696 | 1.3955 | 66.85 | -0.2454 | 0.0548 | 0.3002 | 879.9381 | 0.125322 | -437.774824 | -437.76842 | -437.767476 | -437.805335 | 26.567 | C1NC11C2OC1C1OC21 | C1NC12C1OC2C2OC21 | false | C1C2C1C1CC2C12CC2 | C1NC12C1OC2C2OC21 | 125.127 | 28.0557 | -1.1232 | 3 | 1 |
32,170 | 3.01973 | 1.35051 | 0.94301 | 1.925 | 68.5 | -0.2448 | -0.0457 | 0.1991 | 1,174.1336 | 0.11559 | -450.188477 | -450.180608 | -450.179664 | -450.22197 | 28.378 | NCC1=NC=NC(O)=N1 | NCc1ncnc(O)n1 | false | CCC1CCCC(C)C1 | c1ncncn1 | 126.119 | 29.3832 | -0.9641 | 5 | 2 |
51,900 | 6.03002 | 0.71706 | 0.65993 | 3.533 | 69.07 | -0.246 | -0.0213 | 0.2248 | 1,609.5101 | 0.122876 | -475.030596 | -475.021875 | -475.020931 | -475.066089 | 29.548 | O=CCN=C1COCO1 | O=CCN=C1COCO1 | true | CCCCC1CCCC1 | N=C1COCO1 | 129.115 | 30.27 | -0.4119 | 4 | 0 |
109,800 | 2.54079 | 1.22292 | 1.01234 | 2.8827 | 71.58 | -0.2363 | 0.0592 | 0.2955 | 1,243.0515 | 0.157187 | -460.092834 | -460.083416 | -460.082472 | -460.128029 | 33.835 | COC1C(O)C1C1CO1 | COC1C(O)C1C1CO1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CO1 | 130.143 | 30.0338 | -0.6091 | 3 | 1 |
52,547 | 3.38246 | 0.72715 | 0.65545 | 2.0694 | 89 | -0.2484 | -0.0112 | 0.2371 | 1,815.8666 | 0.167374 | -403.137769 | -403.126727 | -403.125783 | -403.176176 | 38.115 | CC#CC(=N)OC(C)C | CC#CC(=N)OC(C)C | true | CCCC(C)CC(C)C | 125.171 | 37.3977 | 1.41197 | 2 | 1 | |
15,561 | 3.20872 | 1.78572 | 1.23869 | 3.0306 | 71.21 | -0.2146 | -0.0287 | 0.1859 | 974.39 | 0.141243 | -363.863508 | -363.855485 | -363.854541 | -363.896603 | 28.668 | CN1CC=CC1C=O | CN1CC=CC1C=O | true | CCC1CCCC1C | C1=CCNC1 | 111.144 | 31.622 | 0.0555 | 2 | 0 |
19,756 | 3.54835 | 2.23268 | 2.15307 | 1.5629 | 72.96 | -0.2339 | 0.0918 | 0.3257 | 771.3355 | 0.169258 | -327.93096 | -327.924719 | -327.923775 | -327.960849 | 26.246 | CC1C2CC3C(C2)N13 | CC1C2CC3C(C2)N13 | true | CC1C2CC3C(C2)C13 | C1C2CC3C1N3C2 | 109.172 | 31.601 | 0.8513 | 1 | 0 |
108,514 | 2.66628 | 1.48053 | 1.22011 | 2.0607 | 77.55 | -0.2451 | 0.0725 | 0.3176 | 1,123.0174 | 0.183255 | -424.215036 | -424.20656 | -424.205616 | -424.248011 | 32.591 | COC12COC1CCC2 | COC12CCCC1OC2 | false | CCC12CCCC1CC2 | C1CC2COC2C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
126,667 | 6.44772 | 0.72548 | 0.66011 | 2.7675 | 75.45 | -0.2224 | 0.0005 | 0.2229 | 1,682.8289 | 0.148301 | -435.262051 | -435.253214 | -435.25227 | -435.296794 | 31.418 | CCCOC1=CNN=N1 | CCCOc1c[nH]nn1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 127.147 | 32.1687 | 0.5935 | 3 | 1 |
72,489 | 2.54623 | 1.77962 | 1.48294 | 2.0932 | 76.37 | -0.2493 | 0.0772 | 0.3265 | 1,002.7801 | 0.185319 | -424.256565 | -424.248992 | -424.248048 | -424.287983 | 31.417 | CC12CCC(O1)OCC2 | CC12CCOC(CC1)O2 | false | CC12CCCC(CC1)C2 | C1CC2CCC(O1)O2 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
110,839 | 2.60796 | 1.21264 | 1.06048 | 1.9139 | 84.1 | -0.2222 | 0.0191 | 0.2413 | 1,256.9422 | 0.183023 | -387.089282 | -387.080336 | -387.079392 | -387.123009 | 34.303 | CC1=CC2C(CO)C2C1 | CC1=CC2C(CO)C2C1 | true | CCC1C2CC(C)CC12 | C1=CC2CC2C1 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
44,648 | 3.12176 | 1.70468 | 1.55108 | 4.5257 | 63.22 | -0.263 | -0.0014 | 0.2616 | 881.5774 | 0.113993 | -457.731737 | -457.725251 | -457.724307 | -457.76299 | 25.132 | O=C1OC2C3OCC3C12 | O=C1OC2C3OCC3C12 | true | CC1CC2C3CCC3C12 | O=C1OC2C3OCC3C12 | 126.111 | 26.6 | -0.4434 | 3 | 0 |
120,738 | 3.0267 | 0.72996 | 0.67973 | 1.6391 | 90.27 | -0.2556 | 0.0878 | 0.3434 | 1,860.5831 | 0.226555 | -389.48979 | -389.478606 | -389.477662 | -389.526826 | 40.509 | CCCC1OC1C(C)C | CCCC1OC1C(C)C | true | CCCC1CC1C(C)C | C1CO1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
17,945 | 3.22185 | 2.20217 | 2.05702 | 1.8233 | 70.2 | -0.2197 | 0.0895 | 0.3092 | 790.9168 | 0.155444 | -347.778944 | -347.772233 | -347.771289 | -347.809421 | 26.896 | CC12C3CCC1OC23 | CC12C3CCC1C2O3 | false | CC12C3CCC1C2C3 | C1CC2C3OC1C23 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
4,951 | 3.33548 | 2.52352 | 1.43662 | 4.5182 | 60.3 | -0.2207 | -0.0498 | 0.1709 | 781.6267 | 0.085862 | -414.702156 | -414.695793 | -414.694848 | -414.732776 | 23.908 | N=C1NC=COC1=O | N=c1[nH]ccoc1=O | false | CC1CCCCC1C | N=c1[nH]ccoc1=O | 112.088 | 25.1834 | -0.55263 | 3 | 2 |
19,277 | 3.38358 | 1.86974 | 1.3778 | 4.3749 | 61.14 | -0.2444 | -0.0303 | 0.2141 | 882.8979 | 0.118807 | -399.754974 | -399.747641 | -399.746697 | -399.786815 | 27.093 | OCC1C2NC2C1=O | O=C1C(CO)C2NC12 | false | CCC1C(C)C2CC12 | O=C1CC2NC12 | 113.116 | 26.2945 | -1.482 | 3 | 2 |
42,637 | 2.81251 | 1.78267 | 1.30655 | 3.3724 | 69.22 | -0.2358 | -0.0196 | 0.2161 | 933.3907 | 0.087192 | -419.32931 | -419.322248 | -419.321304 | -419.360784 | 27.426 | O=C1C2C3OC1(C#C)C23 | C#CC12OC3C(C1=O)C32 | false | CCC12CC3C(C1C)C32 | O=C1C2OC3C1C23 | 120.107 | 28.424 | -0.4141 | 2 | 0 |
74,142 | 2.48459 | 1.4954 | 1.17253 | 6.8 | 75.72 | -0.2314 | -0.0078 | 0.2236 | 1,106.7044 | 0.146806 | -439.15615 | -439.147143 | -439.146198 | -439.18919 | 34.539 | CC1(C)OC(=O)C=C1N | CC1(C)OC(=O)C=C1N | true | CC1CC(C)C(C)(C)C1 | O=C1C=CCO1 | 127.143 | 32.4414 | 0.1644 | 3 | 1 |
9,410 | 3.21035 | 1.18308 | 1.01421 | 4.5709 | 70.25 | -0.2367 | 0.0363 | 0.2731 | 1,230.036 | 0.16373 | -402.209971 | -402.200249 | -402.199305 | -402.245678 | 32.736 | COCCN(C)C=O | COCCN(C)C=O | true | CCCCC(C)CC | 117.148 | 30.57 | -0.279 | 2 | 0 | |
71,730 | 2.52213 | 2.03713 | 1.46604 | 1.9803 | 81.15 | -0.2151 | 0.0787 | 0.2938 | 976.7227 | 0.171714 | -365.967843 | -365.960088 | -365.959144 | -365.999462 | 31.388 | CC12CC3C4N3C1C24C | CC12CC3C4N3C1C42C | false | CC12CC3C4C3C1(C)C42 | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
6,166 | 3.47752 | 1.42251 | 1.29879 | 3.3264 | 73.22 | -0.2433 | 0.0287 | 0.272 | 1,044.3771 | 0.164346 | -365.100246 | -365.091126 | -365.090182 | -365.133495 | 33.999 | CC1(C)CC1C(N)=O | CC1(C)CC1C(N)=O | true | CC(C)C1CC1(C)C | C1CC1 | 113.16 | 31.0824 | 0.5178 | 1 | 1 |
54,412 | 3.34632 | 1.38682 | 1.15879 | 13.0378 | 72.96 | -0.1743 | -0.0014 | 0.1729 | 1,070.2709 | 0.150409 | -439.03848 | -439.031012 | -439.030068 | -439.070964 | 28.997 | [O-]C(=O)C12C[NH+](C1)CC2 | O=C([O-])C12CC[NH+](C1)C2 | false | CC(C)C12CCC(C1)C2 | C1C[NH+]2CC1C2 | 127.143 | 27.6207 | -2.9751 | 2 | 1 |
22,033 | 3.99526 | 1.10217 | 0.86386 | 1.2662 | 68.1 | -0.2039 | -0.0267 | 0.1772 | 1,196.081 | 0.088912 | -497.827754 | -497.820448 | -497.819504 | -497.859654 | 27.662 | ON=C1C=COC(F)=C1 | ON=c1ccoc(F)c1 | false | CCC1CCCC(C)C1 | N=c1ccocc1 | 129.09 | 26.0155 | 0.7086 | 3 | 1 |
23,001 | 2.72743 | 1.06456 | 0.97299 | 0.5854 | 85.36 | -0.236 | 0.0164 | 0.2524 | 1,356.8878 | 0.192364 | -404.30849 | -404.298292 | -404.297347 | -404.34404 | 37.533 | CC1CCC1C(C)=NO | CC(=NO)C1CCC1C | false | CCC(C)C1CCC1C | C1CCC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
81,545 | 4.262 | 1.22225 | 1.08042 | 3.3846 | 75.99 | -0.236 | 0.0758 | 0.3117 | 1,165.1212 | 0.158514 | -422.935155 | -422.927214 | -422.926269 | -422.967603 | 30.856 | CC1C2OC1C21CCO1 | CC1C2OC1C21CCO1 | true | CC1C2CC1C21CCC1 | C1CC2(O1)C1CC2O1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
97,575 | 3.07871 | 0.68923 | 0.59402 | 1.1837 | 92.17 | -0.2407 | 0.036 | 0.2767 | 1,947.4808 | 0.202324 | -388.264896 | -388.253096 | -388.252152 | -388.304226 | 41.416 | CC(C)C(C)C#CCO | CC(C)C(C)C#CCO | true | CCCCC(C)C(C)C | 126.199 | 38.8638 | 1.2742 | 1 | 1 | |
103,513 | 2.89529 | 1.31364 | 1.25146 | 2.082 | 79.76 | -0.2375 | 0.0015 | 0.2389 | 1,129.6585 | 0.171143 | -403.129424 | -403.120793 | -403.119849 | -403.16232 | 33.949 | CCC1(O)C=CC2NC12 | CCC1(O)C=CC2NC21 | false | CCC1(C)CCC2CC21 | C1=CC2NC2C1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
40,337 | 3.35715 | 1.30589 | 1.23322 | 0.4084 | 86.33 | -0.2205 | 0.0924 | 0.3129 | 1,132.7296 | 0.184417 | -349.89079 | -349.883205 | -349.882261 | -349.923107 | 30.812 | C1CC1C12C3CC1CC23 | C1CC1C12C3CC1C2C3 | false | C1CC1C12C3CC1C2C3 | C1CC1C12C3CC1C2C3 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
28,446 | 3.0935 | 1.3878 | 0.96449 | 2.3133 | 80.89 | -0.198 | 0.0001 | 0.1981 | 1,183.202 | 0.137983 | -418.096147 | -418.088032 | -418.087088 | -418.128331 | 31.963 | CC1=CC=C(O)N=C1N | Cc1ccc(O)nc1N | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 124.143 | 35.0512 | 0.67782 | 3 | 2 |
123,137 | 4.52096 | 0.52724 | 0.48829 | 3.032 | 80.47 | -0.2572 | 0.0661 | 0.3233 | 2,270.0894 | 0.202967 | -462.550995 | -462.539591 | -462.538647 | -462.589091 | 40.021 | CC(O)CCOCCO | CC(O)CCOCCO | true | CCCCCCC(C)C | 134.175 | 34.2026 | -0.2338 | 3 | 2 | |
26,533 | 2.43783 | 1.85784 | 1.0627 | 4.9839 | 72.19 | -0.2189 | -0.039 | 0.1799 | 1,061.0402 | 0.113432 | -454.00201 | -453.993938 | -453.992994 | -454.03467 | 29.937 | CC1=C(N)C(=O)N=CO1 | Cc1ocnc(=O)c1N | false | CC1CCCC(C)C1C | O=c1ccocn1 | 126.115 | 31.9224 | -0.07458 | 4 | 1 |
35,839 | 3.3126 | 1.17992 | 0.90421 | 0.7976 | 90.87 | -0.2183 | -0.0262 | 0.1921 | 1,282.4847 | 0.16012 | -348.733065 | -348.724673 | -348.723729 | -348.7664 | 32.63 | C#CC1CCC=CC=C1 | C#CC1C=CC=CCC1 | false | CCC1CCCCCC1 | C1=CCCCC=C1 | 118.179 | 39.837 | 2.142 | 0 | 0 |
44,668 | 3.00503 | 1.93765 | 1.73612 | 4.6999 | 67.9 | -0.2475 | -0.0233 | 0.2242 | 826.8573 | 0.11638 | -416.819632 | -416.813628 | -416.812684 | -416.849858 | 24.875 | O=C1NC2C=CC3C2N13 | O=C1NC2C=CC3C2N13 | true | CC1CC2CCC3C1C23 | O=C1NC2C=CC3C2N13 | 122.127 | 30.8747 | -0.2992 | 1 | 1 |
29,102 | 3.11281 | 1.46108 | 0.99716 | 4.8222 | 74.32 | -0.1978 | -0.03 | 0.1678 | 1,114.952 | 0.114787 | -450.143513 | -450.13553 | -450.134586 | -450.176039 | 30.547 | NC1=COC(=N)C(=N)N1 | N=c1[nH]c(N)coc1=N | false | CC1CCC(C)C(C)C1 | N=c1[nH]ccoc1=N | 126.119 | 29.1805 | -0.85116 | 4 | 4 |
16,925 | 3.60633 | 2.16189 | 1.97008 | 3.1713 | 68.17 | -0.2518 | 0.0345 | 0.2863 | 767.8483 | 0.146382 | -363.89686 | -363.890833 | -363.889889 | -363.926796 | 24.779 | N=C1OC2CCC1C2 | N=C1OC2CCC1C2 | true | CC1CC2CCC1C2 | N=C1OC2CCC1C2 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
73,782 | 2.49532 | 1.6846 | 1.00868 | 1.3647 | 76.34 | -0.1946 | -0.0507 | 0.1439 | 1,096.9732 | 0.114619 | -450.192293 | -450.183686 | -450.182742 | -450.225413 | 32.09 | NC1=C(N)C(=O)NC1=N | N=C1NC(=O)C(N)=C1N | false | CC1CC(C)C(C)C1C | N=C1C=CC(=O)N1 | 126.119 | 31.2702 | -1.77753 | 4 | 4 |
543 | 14.60008 | 1.12793 | 1.08923 | 0 | 68.01 | -0.3039 | 0.0917 | 0.3957 | 1,142.2706 | 0.188559 | -236.917873 | -236.909445 | -236.908501 | -236.950436 | 29.423 | CCCCCC | CCCCCC | true | CCCCCC | 86.178 | 29.816 | 2.5866 | 0 | 0 | |
116,329 | 2.98772 | 1.28487 | 0.99731 | 1.7352 | 78.91 | -0.2409 | 0.0802 | 0.321 | 1,238.9006 | 0.183414 | -424.201982 | -424.193402 | -424.192457 | -424.23534 | 32.861 | COC1CCOC2CC12 | COC1CCOC2CC12 | true | CCC1CCCC2CC12 | C1COC2CC2C1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
77,904 | 2.05417 | 1.52957 | 1.36232 | 1.9313 | 78.53 | -0.2271 | 0.0734 | 0.3005 | 1,117.1353 | 0.180896 | -424.192397 | -424.182828 | -424.181883 | -424.225721 | 37.2 | CC1C2C(O)C2(O)C1C | CC1C(C)C2(O)C(O)C12 | false | CC1C(C)C2(C)C(C)C12 | C1CC2CC12 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
35,750 | 2.85769 | 1.46139 | 1.21195 | 3.7154 | 68.27 | -0.2721 | 0.0137 | 0.2858 | 1,046.0393 | 0.124268 | -437.87115 | -437.863238 | -437.862294 | -437.90433 | 29.166 | N#CC1OCC2(CC2)O1 | N#CC1OCC2(CC2)O1 | true | CCC1CCC2(CC2)C1 | C1OCC2(CC2)O1 | 125.127 | 28.403 | 0.41548 | 3 | 0 |
91,880 | 2.338 | 1.58998 | 1.07399 | 3.1773 | 75.51 | -0.2436 | -0.0261 | 0.2175 | 1,148.7111 | 0.159849 | -423.046047 | -423.037918 | -423.036974 | -423.078743 | 31.394 | CC1CC2OC2C(=O)C1 | CC1CC(=O)C2OC2C1 | false | CC1CC(C)C2CC2C1 | O=C1CCCC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
16,370 | 2.62981 | 2.05933 | 1.38447 | 2.665 | 67.48 | -0.2467 | 0.0634 | 0.3101 | 941.9372 | 0.152592 | -384.907342 | -384.899223 | -384.898279 | -384.939566 | 30.747 | CC1CC(O)C11CO1 | CC1CC(O)C12CO2 | false | CC1CC(C)C12CC2 | C1CC2(C1)CO2 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
98,227 | 3.24489 | 1.03495 | 0.81089 | 5.0049 | 74.2 | -0.2331 | -0.0189 | 0.2141 | 1,417.6531 | 0.15709 | -456.381839 | -456.371142 | -456.370197 | -456.418914 | 36.759 | CN(C(C)=O)C(=O)CN | CC(=O)N(C)C(=O)CN | false | CCC(C)C(C)C(C)C | 130.147 | 32.5054 | -1.05 | 3 | 1 | |
103,962 | 2.17912 | 1.46827 | 1.10837 | 0.1664 | 92.34 | -0.2454 | 0.0806 | 0.326 | 1,268.6208 | 0.228288 | -352.335332 | -352.325374 | -352.32443 | -352.369665 | 38.872 | CCC1(C)CC2C(C)C12 | CCC1(C)CC2C(C)C21 | false | CCC1(C)CC2C(C)C21 | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
113,195 | 3.07898 | 0.89164 | 0.85097 | 1.2243 | 89.6 | -0.2496 | 0.0672 | 0.3168 | 1,573.682 | 0.226073 | -389.491753 | -389.480505 | -389.479561 | -389.527777 | 42.028 | CCC1CC1(O)C(C)C | CCC1CC1(O)C(C)C | true | CCC1CC1(C)C(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
2,620 | 13.61362 | 0.95421 | 0.89662 | 1.7679 | 57.74 | -0.2835 | -0.0801 | 0.2034 | 1,142.9084 | 0.064964 | -322.158791 | -322.151462 | -322.150518 | -322.191531 | 23.127 | O=CC#CCC#N | N#CCC#CC=O | false | CCCCCCC | 93.085 | 24.07 | 0.10238 | 2 | 0 | |
53,538 | 3.7925 | 0.80793 | 0.78314 | 2.8882 | 80.08 | -0.2451 | 0.0391 | 0.2842 | 1,547.4864 | 0.156752 | -422.980399 | -422.970385 | -422.969441 | -423.016937 | 35.195 | CC#CCC1(O)COC1 | CC#CCC1(O)COC1 | true | CCCCC1(C)CCC1 | C1COC1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
52,896 | 1.82782 | 1.27637 | 0.85805 | 3.1427 | 87.51 | -0.2372 | -0.0147 | 0.2225 | 1,426.0168 | 0.155891 | -385.873586 | -385.863186 | -385.862242 | -385.910698 | 36.167 | CC#CC1(CC1C)C=O | CC#CC1(C=O)CC1C | false | CCCC1(CC)CC1C | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
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