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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
70,006 | 3.40553 | 1.38271 | 1.15755 | 0.4881 | 89.71 | -0.218 | 0.0222 | 0.2401 | 1,148.319 | 0.183877 | -349.920444 | -349.912539 | -349.911595 | -349.952381 | 32.128 | CC12CC1C1CCC=C21 | CC12CC1C1CCC=C12 | false | CC12CC1C1CCCC12 | C1=C2C(CC1)C1CC21 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
101,486 | 3.10864 | 1.07588 | 0.8854 | 0.812 | 75.15 | -0.251 | 0.0871 | 0.338 | 1,371.0623 | 0.181553 | -461.35191 | -461.34218 | -461.341236 | -461.387298 | 34.571 | COC(C)C1COCO1 | COC(C)C1COCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 132.159 | 32.163 | 0.3942 | 3 | 0 |
78,383 | 3.86683 | 1.25528 | 1.16537 | 1.5901 | 78.5 | -0.2303 | 0.0846 | 0.3149 | 1,141.1544 | 0.171027 | -403.078799 | -403.07065 | -403.069705 | -403.111217 | 31.795 | CC1OC2C3C(C12)N3C | CC1OC2C1C1C2N1C | false | CC1CC2C1C1C(C)C21 | C1OC2C1C1NC12 | 125.171 | 33.164 | 0.0861 | 2 | 0 |
129,878 | 4.02667 | 0.981 | 0.85954 | 2.8414 | 73.57 | -0.2089 | 0.0023 | 0.2112 | 1,304.8137 | 0.11443 | -413.004856 | -412.996524 | -412.99558 | -413.039162 | 29.807 | NC1=CN(CC#N)N=C1 | N#CCn1cc(N)cn1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 122.131 | 32.2524 | -0.01112 | 4 | 1 |
69,247 | 2.75018 | 1.57819 | 1.19251 | 2.795 | 74.11 | -0.2417 | -0.0319 | 0.2098 | 1,059.6806 | 0.135275 | -421.844054 | -421.83615 | -421.835206 | -421.87633 | 30.536 | CC12OC1C(=O)CC=C2 | CC12C=CCC(=O)C1O2 | false | CC1CCCC2(C)CC12 | O=C1CC=CC2OC12 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
62,235 | 5.43301 | 0.57815 | 0.53719 | 1.6102 | 74.37 | -0.2695 | -0.0399 | 0.2296 | 1,943.0612 | 0.144022 | -439.097107 | -439.086655 | -439.08571 | -439.13441 | 34.761 | CC(COCC=O)C#N | CC(C#N)COCC=O | false | CCCCCC(C)CC | 127.143 | 31.66 | 0.36158 | 3 | 0 | |
12,467 | 3.50493 | 1.8808 | 1.28746 | 2.9974 | 68.86 | -0.2424 | -0.0536 | 0.1888 | 917.1144 | 0.13167 | -383.757548 | -383.750478 | -383.749533 | -383.789211 | 26.465 | O=C1CCOCC=C1 | O=C1C=CCOCC1 | false | CC1CCCCCC1 | O=C1C=CCOCC1 | 112.128 | 29.583 | 0.532 | 2 | 0 |
96,541 | 2.06541 | 1.7646 | 1.42027 | 2.3821 | 69 | -0.2565 | -0.0017 | 0.2549 | 1,011.9994 | 0.148365 | -476.209398 | -476.20091 | -476.199966 | -476.242547 | 31.705 | OC1COCCOC1=N | N=C1OCCOCC1O | false | CC1CCCCCC1C | N=C1CCOCCO1 | 131.131 | 30.5045 | -0.62863 | 4 | 2 |
8,388 | 3.79612 | 1.46162 | 1.29057 | 1.744 | 68.35 | -0.2537 | 0.0673 | 0.321 | 1,008.7394 | 0.151962 | -384.910793 | -384.902572 | -384.901627 | -384.9435 | 30.915 | CC1OC11CC(O)C1 | CC1OC12CC(O)C2 | false | CC1CC2(C1)CC2C | C1CC2(C1)CO2 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
68,168 | 3.6056 | 1.45772 | 1.24488 | 3.6853 | 73.38 | -0.2514 | 0.0179 | 0.2692 | 1,037.6115 | 0.148646 | -439.08658 | -439.078855 | -439.077911 | -439.118527 | 30.275 | CC12CC(O1)C(=N)OC2 | CC12COC(=N)C(C1)O2 | false | CC1CCC2(C)CC1C2 | N=C1OCC2CC1O2 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
26,013 | 4.41542 | 0.90719 | 0.90276 | 3.1589 | 70.66 | -0.2297 | 0.0061 | 0.2358 | 1,301.5097 | 0.125024 | -437.947492 | -437.939074 | -437.93813 | -437.982176 | 30.49 | NC(=O)CC1=COC=C1 | NC(=O)Cc1ccoc1 | false | CC(C)CC1CCCC1 | c1ccoc1 | 125.127 | 31.6064 | 0.3074 | 2 | 1 |
99,147 | 3.61061 | 0.88407 | 0.85333 | 2.2797 | 77.12 | -0.2471 | 0.0641 | 0.3112 | 1,481.5181 | 0.169267 | -440.315981 | -440.305646 | -440.304702 | -440.35277 | 36.002 | CNC(=O)OC1CC1C | CNC(=O)OC1CC1C | true | CCC(C)CC1CC1C | C1CC1 | 129.159 | 33.1097 | 0.7508 | 2 | 1 |
122,530 | 4.79527 | 0.57048 | 0.54342 | 2.1223 | 84.71 | -0.2485 | 0.0766 | 0.325 | 2,105.632 | 0.203612 | -425.396884 | -425.385921 | -425.384977 | -425.434272 | 38.49 | CCOCC1CC1CO | CCOCC1CC1CO | true | CCCCC1CC1CC | C1CC1 | 130.187 | 35.1758 | 0.6513 | 2 | 1 |
47,128 | 3.08227 | 1.24549 | 0.91038 | 3.5329 | 75.69 | -0.246 | -0.0564 | 0.1896 | 1,200.9946 | 0.114443 | -416.875009 | -416.86723 | -416.866286 | -416.907616 | 28.938 | O=C1CCC=C(N1)C#N | N#CC1=CCCC(=O)N1 | false | CCC1CCCC(C)C1 | O=C1CCC=CN1 | 122.127 | 31.0727 | 0.30388 | 2 | 1 |
79,151 | 4.42133 | 1.18981 | 1.12411 | 1.4502 | 82.41 | -0.2334 | 0.0985 | 0.3319 | 1,187.1731 | 0.183502 | -387.056001 | -387.048095 | -387.047151 | -387.087998 | 31.84 | CC1C2C3OC(C)C2C13 | CC1OC2C3C(C)C2C13 | false | CC1CC2C3C(C)C2C13 | C1OC2C3CC2C13 | 124.183 | 33.969 | 1.2856 | 1 | 0 |
88,865 | 3.3612 | 1.18061 | 1.04211 | 2.4863 | 74.84 | -0.2464 | 0.068 | 0.3144 | 1,216.6245 | 0.172207 | -440.2534 | -440.244754 | -440.24381 | -440.28737 | 31.895 | CC1NC1C1COCO1 | CC1NC1C1COCO1 | true | CC1CC1C1CCCC1 | C1OCC(C2CN2)O1 | 129.159 | 32.0777 | -0.2804 | 3 | 1 |
114,357 | 3.08902 | 0.98293 | 0.95146 | 0.1472 | 92.6 | -0.2565 | 0.0806 | 0.3371 | 1,451.3879 | 0.229245 | -352.340272 | -352.330689 | -352.329745 | -352.374778 | 37.136 | CCC1CC2C(C)CC12 | CCC1CC2C(C)CC12 | true | CCC1CC2C(C)CC12 | C1CC2CCC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
73,834 | 2.34694 | 1.65469 | 1.09754 | 1.3016 | 85.55 | -0.2103 | 0.026 | 0.2363 | 1,172.1119 | 0.182438 | -387.087174 | -387.078237 | -387.077293 | -387.120502 | 34.308 | CC1=C(C)C2CC2OC1 | CC1=C(C)C2CC2OC1 | true | CC1CCC2CC2C1C | C1=CC2CC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
78,307 | 3.0552 | 1.44217 | 1.21636 | 1.8579 | 78.91 | -0.2253 | 0.0711 | 0.2964 | 1,101.823 | 0.171981 | -403.095171 | -403.087411 | -403.086467 | -403.126787 | 32.126 | CC1C2N1C1CC2(O)C1 | CC1C2N1C1CC2(O)C1 | true | CC1C2C3CC(C)(C3)C12 | C1C2CC1N1CC21 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
60,207 | 2.84205 | 0.95313 | 0.85857 | 3.4952 | 77.86 | -0.2311 | -0.0267 | 0.2044 | 1,430.1279 | 0.168372 | -440.252533 | -440.242629 | -440.241685 | -440.287743 | 36.06 | CC(O)CN1CC1C=O | CC(O)CN1CC1C=O | true | CCC1CC1CC(C)C | C1CN1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
30,000 | 3.3579 | 1.7045 | 1.13876 | 5.2482 | 77.55 | -0.186 | 0.0348 | 0.2208 | 1,021.2175 | 0.127235 | -396.967029 | -396.959316 | -396.958372 | -397.000611 | 28.505 | CN1C=CC2=C1NC=N2 | Cn1ccc2nc[nH]c21 | false | CC1CCC2CCCC12 | c1cc2nc[nH]c2[nH]1 | 121.143 | 35.0647 | 0.9014 | 2 | 1 |
34,501 | 4.54574 | 1.0773 | 0.94137 | 5.1033 | 75.86 | -0.2546 | -0.0566 | 0.198 | 1,208.2404 | 0.113311 | -416.813814 | -416.806173 | -416.805229 | -416.846468 | 28.218 | N#CC1=NC2(CC2)CO1 | N#CC1=NC2(CC2)CO1 | true | CCC1CCC2(CC2)C1 | C1=NC2(CC2)CO1 | 122.127 | 30.965 | 0.47128 | 3 | 0 |
34,508 | 4.33176 | 1.34482 | 1.17882 | 4.0598 | 76.64 | -0.2383 | -0.058 | 0.1803 | 1,013.853 | 0.115471 | -379.645745 | -379.639252 | -379.638308 | -379.676692 | 25.749 | N#CC1=CC2C3CC1N23 | N#CC1=CC2C3CC1N23 | true | CCC1CC2C3CC1C23 | C1=CC2C3CC1N23 | 118.139 | 31.516 | 0.27508 | 2 | 0 |
126,074 | 3.99689 | 1.11806 | 1.00589 | 1.6535 | 71.29 | -0.2537 | -0.0134 | 0.2403 | 1,184.5431 | 0.125964 | -434.050453 | -434.042684 | -434.04174 | -434.08352 | 28.376 | CC1OC1C1=NNN=C1 | CC1OC1c1cn[nH]n1 | false | CC1CC1C1CCCC1 | c1n[nH]nc1C1CO1 | 125.131 | 29.6707 | 0.2645 | 3 | 1 |
13,392 | 5.52849 | 0.97673 | 0.8798 | 0.1431 | 84.42 | -0.2336 | 0.0293 | 0.2628 | 1,391.9968 | 0.201133 | -313.092717 | -313.083972 | -313.083027 | -313.126532 | 32.49 | CCCC1CCC=C1 | CCCC1C=CCC1 | false | CCCC1CCCC1 | C1=CCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
28,926 | 2.34334 | 1.8773 | 1.046 | 4.2765 | 67.4 | -0.2248 | -0.0144 | 0.2103 | 1,042.6395 | 0.101829 | -473.875705 | -473.868071 | -473.867127 | -473.907516 | 29.413 | OC1=CN=CC(O)=C1O | Oc1cncc(O)c1O | false | CC1CCCC(C)C1C | c1ccncc1 | 127.099 | 29.2314 | 0.1984 | 4 | 3 |
95,999 | 2.86102 | 1.24486 | 1.04582 | 1.665 | 84.29 | -0.2628 | 0.0764 | 0.3392 | 1,257.1485 | 0.207173 | -388.286251 | -388.277216 | -388.276272 | -388.320164 | 34.513 | CC1CCCC1C1CO1 | CC1CCCC1C1CO1 | true | CC1CCCC1C1CC1 | C1CCC(C2CO2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
100,816 | 3.17767 | 0.85595 | 0.76918 | 2.892 | 81.76 | -0.247 | 0.0565 | 0.3034 | 1,565.0885 | 0.17843 | -424.183731 | -424.172646 | -424.171702 | -424.22035 | 39.654 | COC(C)C(O)CC#C | C#CCC(O)C(C)OC | false | CCCC(C)C(C)CC | 128.171 | 35.9278 | 0.4055 | 2 | 1 | |
32,989 | 4.58291 | 0.90326 | 0.81039 | 1.5322 | 84.73 | -0.2439 | -0.0353 | 0.2086 | 1,467.3689 | 0.161304 | -382.13763 | -382.129146 | -382.128201 | -382.171999 | 30.905 | CCCC1=NC=CC=N1 | CCCc1ncccn1 | false | CCCC1CCCCC1 | c1cncnc1 | 122.171 | 36.027 | 1.4291 | 2 | 0 |
70,431 | 2.80386 | 1.47433 | 1.2619 | 2.2158 | 74.55 | -0.243 | 0.0746 | 0.3176 | 1,067.5156 | 0.158099 | -422.967478 | -422.959138 | -422.958193 | -423.000616 | 31.504 | CC12OC1CC21COC1 | CC12OC1CC21COC1 | true | CC12CC1CC21CCC1 | C1OCC12CC1OC12 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
89,497 | 3.01319 | 1.33442 | 1.13394 | 1.459 | 85.01 | -0.2336 | 0.0066 | 0.2402 | 1,183.643 | 0.182251 | -387.068686 | -387.060092 | -387.059148 | -387.101391 | 33.92 | CC1CC2(C)OCC2=C1 | CC1C=C2COC2(C)C1 | false | CC1CC2CCC2(C)C1 | C1=C2COC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
132,796 | 2.48704 | 1.84688 | 1.06094 | 2.8327 | 64.47 | -0.2204 | -0.015 | 0.2054 | 1,006.9119 | 0.090955 | -494.099752 | -494.092534 | -494.09159 | -494.131262 | 27.753 | NC1=C(F)N=CN=C1O | Nc1c(O)ncnc1F | false | CC1CCCC(C)C1C | c1cncnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
84,408 | 3.18685 | 1.28776 | 0.97475 | 1.9812 | 78.54 | -0.2315 | -0.0294 | 0.2021 | 1,192.8697 | 0.136423 | -418.054783 | -418.046426 | -418.045482 | -418.088072 | 30.937 | CC1C=CN(C=O)C1=N | CC1C=CN(C=O)C1=N | true | CCC1CCC(C)C1C | N=C1CC=CN1 | 124.143 | 33.9337 | 0.58547 | 2 | 1 |
33,850 | 4.33683 | 1.27768 | 1.14683 | 1.8942 | 78.46 | -0.2494 | 0.0245 | 0.2739 | 1,080.1457 | 0.136054 | -384.632496 | -384.625117 | -384.624173 | -384.664001 | 29.946 | C#CC12CC3CC3C1O2 | C#CC12CC3CC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2CC2C2OC12 | 120.151 | 32.651 | 0.797 | 1 | 0 |
83,798 | 2.50696 | 1.67345 | 1.39728 | 1.2985 | 80.56 | -0.2312 | 0.0755 | 0.3067 | 1,034.0382 | 0.185795 | -387.069947 | -387.062308 | -387.061364 | -387.101497 | 31.863 | OC1C2CCC3CC3C12 | OC1C2CCC3CC3C12 | true | CC1C2CCC3CC3C12 | C1CC2CC2C2CC12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
38,013 | 3.45753 | 2.1344 | 1.7999 | 0.6395 | 81.22 | -0.2084 | -0.0334 | 0.175 | 819.2134 | 0.150652 | -364.677402 | -364.671616 | -364.670672 | -364.706975 | 25.966 | C1C2C=C3CC4C3C1N24 | C1=C2CC3C2C2CC1N32 | false | C1C2CC3C2C2CC1C32 | C1=C2CC3C2C2CC1N32 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
84,337 | 2.68121 | 1.34984 | 1.07553 | 2.6074 | 79.99 | -0.2404 | -0.0252 | 0.2153 | 1,163.6609 | 0.13408 | -384.685077 | -384.676305 | -384.675361 | -384.719166 | 32.62 | CC1C=CC(C#C)C1=O | C#CC1C=CC(C)C1=O | false | CCC1CCC(C)C1C | O=C1CC=CC1 | 120.151 | 35.634 | 1.0108 | 1 | 0 |
65,613 | 3.273 | 1.26868 | 1.19092 | 2.5755 | 75.46 | -0.2613 | 0.0286 | 0.2898 | 1,095.9862 | 0.147881 | -401.928258 | -401.920092 | -401.919148 | -401.961177 | 30.969 | CC1(CC2OCC12)C#N | CC1(C#N)CC2OCC21 | false | CCC1(C)CC2CCC21 | C1CC2OCC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
119,590 | 4.27886 | 0.94308 | 0.86429 | 1.253 | 78.96 | -0.2427 | 0.0171 | 0.2598 | 1,407.128 | 0.171313 | -403.153238 | -403.144669 | -403.143725 | -403.18689 | 32.419 | CCCC12CC1OC=N2 | CCCC12CC1OC=N2 | true | CCCC12CCCC1C2 | C1=NC2CC2O1 | 125.171 | 35.621 | 1.3561 | 2 | 0 |
12,526 | 3.30352 | 1.85038 | 1.24996 | 1.0712 | 76.42 | -0.2139 | -0.023 | 0.1909 | 967.3795 | 0.155428 | -347.815324 | -347.807733 | -347.806789 | -347.847554 | 29.114 | OC1CC=CC=CC1 | OC1CC=CC=CC1 | true | CC1CCCCCC1 | C1=CCCCC=C1 | 110.156 | 33.5208 | 1.2535 | 1 | 1 |
62,848 | 2.81696 | 1.57744 | 1.36424 | 3.0868 | 80.08 | -0.2518 | 0.0323 | 0.2841 | 1,040.8934 | 0.171708 | -403.146822 | -403.138652 | -403.137708 | -403.178995 | 32.713 | CC1(C)C2CC1C(=N)O2 | CC1(C)C2CC1C(=N)O2 | true | CC1CC2CC1C2(C)C | N=C1OC2CC1C2 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
32,063 | 3.78588 | 1.1646 | 0.8956 | 1.2571 | 76.81 | -0.2243 | -0.0459 | 0.1784 | 1,233.812 | 0.126837 | -434.11149 | -434.103637 | -434.102692 | -434.144341 | 29.454 | OCC1=NC=CC(=N)N1 | N=c1ccnc(CO)[nH]1 | false | CCC1CCCC(C)C1 | N=c1ccnc[nH]1 | 125.131 | 30.3652 | -0.61853 | 3 | 3 |
23,833 | 3.4374 | 2.43731 | 1.42611 | 0.7382 | 57.12 | -0.2359 | -0.0736 | 0.1623 | 762.8801 | 0.074264 | -434.871231 | -434.865255 | -434.864311 | -434.901515 | 22.275 | FC1=NC=NNC1=N | N=c1[nH]ncnc1F | false | CC1CCCCC1C | N=c1cncn[nH]1 | 114.083 | 22.1954 | -0.57673 | 3 | 2 |
130,962 | 3.5442 | 1.11375 | 0.89349 | 2.4734 | 60.31 | -0.2552 | -0.0461 | 0.2091 | 1,199.7933 | 0.088533 | -489.918443 | -489.910619 | -489.909675 | -489.952402 | 26.726 | O=CCN1N=COC1=O | O=CCn1ncoc1=O | false | CCCC1CCCC1C | O=c1[nH]nco1 | 128.087 | 26.827 | -0.9648 | 5 | 0 |
58,159 | 3.30397 | 0.70284 | 0.60273 | 4.001 | 91.57 | -0.2621 | -0.057 | 0.2051 | 1,858.9741 | 0.178959 | -387.082124 | -387.070954 | -387.07001 | -387.120431 | 38.67 | CC(C)C(C)C#CC=O | CC(C)C(C)C#CC=O | true | CCCCC(C)C(C)C | 124.183 | 37.842 | 1.4808 | 1 | 0 | |
109,788 | 2.78774 | 1.12801 | 1.0789 | 2.7294 | 78.61 | -0.2307 | 0.0749 | 0.3056 | 1,270.4949 | 0.181832 | -424.185699 | -424.176336 | -424.175392 | -424.220298 | 34.992 | CCC1C(O)C1C1CO1 | CCC1C(O)C1C1CO1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CO1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
128,839 | 5.72592 | 0.66309 | 0.6366 | 2.8733 | 74.58 | -0.2576 | -0.0117 | 0.2459 | 1,742.5952 | 0.147366 | -439.066373 | -439.057459 | -439.056515 | -439.10164 | 30.989 | COCCC1=CON=C1 | COCCc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 127.143 | 32.083 | 0.8635 | 3 | 0 |
54,768 | 2.75017 | 1.53621 | 1.16692 | 5.2296 | 68.95 | -0.2421 | 0.025 | 0.2671 | 1,054.1723 | 0.136136 | -455.092729 | -455.084419 | -455.083475 | -455.125923 | 31.804 | NC(=O)C1N2CC1(O)C2 | NC(=O)C1N2CC1(O)C2 | true | CC(C)C1C2CC1(C)C2 | C1C2CN1C2 | 128.131 | 29.5052 | -2.0994 | 3 | 2 |
27,977 | 3.79563 | 1.23344 | 0.93634 | 6.4269 | 67.63 | -0.2371 | -0.0353 | 0.2018 | 1,175.8914 | 0.100067 | -473.89882 | -473.890784 | -473.88984 | -473.93168 | 28.668 | CC1=CN(C=O)C(=O)O1 | Cc1cn(C=O)c(=O)o1 | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 127.099 | 29.8535 | -0.21198 | 4 | 0 |
111,815 | 2.8529 | 1.35332 | 1.08312 | 3.482 | 78.95 | -0.2364 | 0 | 0.2364 | 1,190.3409 | 0.171744 | -403.144865 | -403.136311 | -403.135367 | -403.178323 | 32.067 | CCC1C2CCN2C1=O | CCC1C(=O)N2CCC12 | false | CCC1C(C)C2CCC12 | O=C1CC2CCN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
109,368 | 2.51052 | 1.40152 | 0.9285 | 2.4784 | 75.55 | -0.2383 | -0.0237 | 0.2147 | 1,233.472 | 0.149127 | -439.13025 | -439.121582 | -439.120638 | -439.163746 | 32.1 | OCC1=CCCNC1=O | O=C1NCCC=C1CO | false | CCC1CCCCC1C | O=C1C=CCCN1 | 127.143 | 32.7955 | -0.575 | 2 | 2 |
101,171 | 2.0423 | 1.24411 | 1.06373 | 1.2324 | 89.94 | -0.2436 | 0.0738 | 0.3174 | 1,364.6999 | 0.226428 | -389.472869 | -389.461491 | -389.460547 | -389.509461 | 41.155 | COC(C)C1C(C)C1C | COC(C)C1C(C)C1C | true | CCC(C)C1C(C)C1C | C1CC1 | 128.215 | 38.289 | 1.9233 | 1 | 0 |
13,489 | 3.11564 | 1.68257 | 1.41969 | 2.2439 | 67.96 | -0.244 | -0.024 | 0.22 | 960.7369 | 0.152436 | -384.952759 | -384.944361 | -384.943417 | -384.985718 | 31.171 | CC(O)C1CCC1=O | CC(O)C1CCC1=O | true | CC(C)C1CCC1C | O=C1CCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
104,944 | 2.96018 | 0.86096 | 0.71811 | 1.6919 | 89.31 | -0.2437 | -0.0229 | 0.2208 | 1,545.0748 | 0.122254 | -400.656032 | -400.646653 | -400.645709 | -400.690847 | 34.05 | OCC1(CN1)C#CC#C | C#CC#CC1(CO)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 121.139 | 34.4285 | -1.0427 | 2 | 2 |
100,044 | 2.90247 | 1.02683 | 0.95356 | 1.581 | 85.76 | -0.2163 | 0.0666 | 0.2829 | 1,386.8507 | 0.214889 | -405.506492 | -405.495494 | -405.49455 | -405.542321 | 40.918 | CN1CC1C(C)(C)CO | CN1CC1C(C)(C)CO | true | CCC(C)(C)C1CC1C | C1CN1 | 129.203 | 37.2848 | 0.3189 | 2 | 1 |
80,123 | 2.6591 | 1.5234 | 1.2496 | 3.2911 | 73.34 | -0.2505 | -0.0384 | 0.212 | 1,045.5452 | 0.135893 | -418.001183 | -417.993138 | -417.992193 | -418.033778 | 30.065 | CC1N2C=NCC12C=O | CC1N2C=NCC12C=O | true | CCC12CCCC1C2C | C1=NCC2CN12 | 124.143 | 33.455 | -0.3299 | 3 | 0 |
28,101 | 5.05125 | 1.22996 | 1.00133 | 2.0068 | 79.72 | -0.2002 | -0.0208 | 0.1794 | 1,145.8475 | 0.125916 | -400.787759 | -400.780539 | -400.779595 | -400.819333 | 27.748 | CC1=CC2=C(C1)N=CO2 | CC1=Cc2ocnc2C1 | false | CC1CC2CCCC2C1 | C1=Cc2ocnc2C1 | 121.139 | 33.858 | 1.634 | 2 | 0 |
20,244 | 4.07275 | 3.05851 | 2.51786 | 0.7841 | 69.63 | -0.211 | -0.0334 | 0.1776 | 615.8262 | 0.1211 | -325.403235 | -325.398179 | -325.397235 | -325.43185 | 22.122 | C1C2C3C4C(C=C13)N24 | C1=C2CC3C2C2C1N32 | false | C1C2CC3C4C1C2C34 | C1=C2CC3C2C2C1N32 | 105.14 | 29.393 | 0.3813 | 1 | 0 |
84,577 | 2.77769 | 1.62888 | 1.18472 | 0.2367 | 87.69 | -0.2327 | 0.0207 | 0.2534 | 1,103.4558 | 0.185108 | -349.981184 | -349.973383 | -349.972439 | -350.013571 | 31.424 | CC1C=CC2C=CCC12 | CC1C=CC2C=CCC12 | true | CC1CCC2CCCC12 | C1=CC2C=CCC2C1 | 120.195 | 39.041 | 2.3846 | 0 | 0 |
32,833 | 4.29824 | 0.83206 | 0.70624 | 0.9115 | 74.96 | -0.2289 | 0.013 | 0.2419 | 1,571.6826 | 0.147089 | -439.124459 | -439.115144 | -439.114199 | -439.159748 | 32.711 | CC1=COC(CCO)=N1 | Cc1coc(CCO)n1 | false | CCCC1CCC(C)C1 | c1cocn1 | 127.143 | 32.0298 | 0.51782 | 3 | 1 |
53,893 | 1.86812 | 1.44861 | 1.08223 | 2.9413 | 75.74 | -0.2449 | -0.0338 | 0.2111 | 1,209.0805 | 0.130301 | -421.830072 | -421.819558 | -421.818614 | -421.866968 | 36.237 | CC(=O)C(C#C)C(C)=O | C#CC(C(C)=O)C(C)=O | false | CCC(C(C)C)C(C)C | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
44,660 | 3.09078 | 1.84321 | 1.61529 | 3.1063 | 73.18 | -0.2379 | -0.011 | 0.2269 | 872.8523 | 0.127761 | -400.755475 | -400.749329 | -400.748384 | -400.785859 | 25.716 | N=C1OC2C=CC3C2C13 | N=C1OC2C=CC3C1C23 | false | CC1CC2CCC3C1C23 | N=C1OC2C=CC3C1C23 | 121.139 | 32.2097 | 0.79447 | 2 | 1 |
65,575 | 3.23803 | 1.2209 | 1.17632 | 4.0756 | 81.92 | -0.2836 | 0.0421 | 0.3257 | 1,147.8664 | 0.172473 | -366.033344 | -366.024972 | -366.024028 | -366.065968 | 32.808 | CC1(CC2CC2C1)C#N | CC1(C#N)CC2CC2C1 | false | CCC1(C)CC2CC2C1 | C1CC2CC2C1 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
83,671 | 2.25401 | 1.6698 | 1.11985 | 5.5101 | 77.38 | -0.2295 | 0.0194 | 0.2488 | 1,113.8922 | 0.148353 | -398.078669 | -398.070374 | -398.06943 | -398.111639 | 31.06 | CN1C2CNC2C1C#N | CN1C(C#N)C2NCC21 | false | CCC1C(C)C2CCC12 | C1NC2CNC12 | 123.159 | 32.7427 | -0.83562 | 3 | 1 |
65,707 | 2.60827 | 0.99762 | 0.87872 | 3.6253 | 71.68 | -0.264 | -0.0382 | 0.2258 | 1,350.3285 | 0.132295 | -458.980589 | -458.971231 | -458.970287 | -459.01528 | 33.146 | CC1(CC1C=O)OC=O | CC1(OC=O)CC1C=O | false | CCCC1(C)CC1CC | C1CC1 | 128.127 | 29.725 | 0.1369 | 3 | 0 |
111,114 | 3.37432 | 1.23963 | 1.14771 | 1.5536 | 85.26 | -0.2232 | 0.091 | 0.3143 | 1,195.032 | 0.19665 | -367.154417 | -367.146612 | -367.145668 | -367.186684 | 31.993 | CCC1C2CC1N1CC21 | CCC1C2CC1N1CC21 | true | CCC1C2CC1C1CC21 | C1C2CC1N1CC21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
121,380 | 4.09274 | 0.84334 | 0.74385 | 0.884 | 89.45 | -0.2369 | 0.0246 | 0.2615 | 1,623.7351 | 0.206466 | -388.306253 | -388.29682 | -388.295876 | -388.341066 | 35.43 | CCOC1CCCC=C1 | CCOC1C=CCCC1 | false | CCCC1CCCCC1 | C1=CCCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
16,759 | 5.10374 | 1.37049 | 1.19354 | 1.8853 | 69.67 | -0.2278 | 0.0148 | 0.2426 | 1,012.5851 | 0.143632 | -363.836979 | -363.829752 | -363.828808 | -363.868511 | 27.833 | OCC1=CC2NC2C1 | OCC1=CC2NC2C1 | true | CCC1CC2CC2C1 | C1=CC2NC2C1 | 111.144 | 30.4975 | -0.3508 | 2 | 2 |
124,841 | 3.29104 | 1.40135 | 1.25943 | 2.9815 | 82.04 | -0.2307 | 0.038 | 0.2687 | 1,084.6509 | 0.160441 | -382.071187 | -382.062997 | -382.062053 | -382.103889 | 31.524 | CC1(C)CC2=CC=NN12 | CC1(C)Cc2ccnn21 | false | CC1(C)CC2CCCC21 | c1cc2n(n1)CC2 | 122.171 | 35.253 | 1.1743 | 2 | 0 |
99,822 | 2.08782 | 1.32988 | 1.20378 | 4.4696 | 69.14 | -0.2652 | -0.0072 | 0.258 | 1,157.9839 | 0.133379 | -455.190767 | -455.180495 | -455.179551 | -455.226249 | 36.541 | CCC(O)(C#N)C(N)=O | CCC(O)(C#N)C(N)=O | true | CCC(C)(CC)C(C)C | 128.131 | 30.0482 | -0.86362 | 3 | 2 | |
100,308 | 1.85146 | 1.32781 | 1.1475 | 1.5997 | 88.03 | -0.2611 | 0.0783 | 0.3394 | 1,316.1143 | 0.226889 | -389.477368 | -389.466533 | -389.465589 | -389.512669 | 40.714 | CCC(C)(CC)C1CO1 | CCC(C)(CC)C1CO1 | true | CCC(C)(CC)C1CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
34,638 | 2.97264 | 1.36873 | 1.00753 | 4.7896 | 84.09 | -0.2526 | -0.0375 | 0.2151 | 1,169.7348 | 0.150252 | -364.836626 | -364.828929 | -364.827985 | -364.868925 | 29.882 | N#CC1=CCCC2CC12 | N#CC1=CCCC2CC12 | true | CCC1CCCC2CC12 | C1=CC2CC2CC1 | 119.167 | 34.527 | 1.86628 | 1 | 0 |
76,762 | 2.20071 | 1.67988 | 1.3285 | 2.5755 | 77.31 | -0.2443 | 0.0558 | 0.3002 | 1,085.617 | 0.182147 | -424.197804 | -424.188884 | -424.18794 | -424.231138 | 34.5 | CC1C(O)C2OCC12C | CC1C(O)C2OCC12C | true | CC1C(C)C2(C)CCC12 | C1CC2OCC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
43,922 | 4.2504 | 1.18562 | 1.0865 | 4.8022 | 75.7 | -0.2654 | -0.0435 | 0.222 | 1,133.1575 | 0.137093 | -421.869889 | -421.862539 | -421.861595 | -421.901846 | 28.661 | O=C1OC2(CCC2)C=C1 | O=C1C=CC2(CCC2)O1 | false | CC1CCC2(CCC2)C1 | O=C1C=CC2(CCC2)O1 | 124.139 | 31.814 | 1.0221 | 2 | 0 |
119,580 | 2.92501 | 1.10135 | 0.93087 | 2.157 | 76.04 | -0.2364 | 0.0585 | 0.2949 | 1,335.726 | 0.169715 | -440.219254 | -440.209816 | -440.208872 | -440.254257 | 34.234 | COCC12CN1CC2O | COCC12CN1CC2O | true | CCCC12CC1CC2C | C1CN2CC12 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
117,861 | 3.76425 | 0.57553 | 0.51226 | 6.4697 | 87.74 | -0.28 | -0.0354 | 0.2446 | 2,046.4155 | 0.145844 | -401.93571 | -401.925322 | -401.924378 | -401.972208 | 35.802 | CC(CCO)C#CC#N | CC(C#CC#N)CCO | false | CCCCC(C)CCC | 123.155 | 34.2558 | 0.53188 | 2 | 1 | |
113,646 | 3.43311 | 0.90408 | 0.85207 | 1.7886 | 71.47 | -0.2558 | -0.1056 | 0.1503 | 1,413.5619 | 0.132537 | -458.957865 | -458.948364 | -458.94742 | -458.993339 | 32.794 | CCC1OC1C(=O)C=O | CCC1OC1C(=O)C=O | true | CCC(C)C1CC1CC | C1CO1 | 128.127 | 30.023 | -0.0682 | 3 | 0 |
10,682 | 2.34171 | 1.86963 | 1.50327 | 4.0484 | 75.48 | -0.2834 | 0.0362 | 0.3196 | 980.409 | 0.16446 | -327.942798 | -327.933931 | -327.932986 | -327.975846 | 32.871 | CC(C)C1(CC1)C#N | CC(C)C1(C#N)CC1 | false | CCC1(C(C)C)CC1 | C1CC1 | 109.172 | 32.118 | 1.94618 | 1 | 0 |
120,108 | 4.15769 | 1.03377 | 0.96404 | 4.2264 | 75.94 | -0.2114 | 0.0531 | 0.2644 | 1,266.0004 | 0.159228 | -419.079453 | -419.071328 | -419.070384 | -419.112686 | 31.673 | OCCN1C2C3NC3C12 | OCCN1C2C3NC3C21 | false | CCCC1C2C3CC3C12 | N1C2C1C1NC21 | 126.159 | 32.0795 | -1.6145 | 3 | 2 |
108,669 | 2.22709 | 1.35149 | 0.91857 | 1.5329 | 82.3 | -0.2364 | 0.0149 | 0.2513 | 1,313.9594 | 0.182602 | -424.231114 | -424.22162 | -424.220676 | -424.265735 | 35.073 | CC1=C(CO)CCOC1 | CC1=C(CO)CCOC1 | true | CCC1CCCCC1C | C1=CCOCC1 | 128.171 | 35.2218 | 0.7155 | 2 | 1 |
3,471 | 5.19766 | 2.51052 | 2.45803 | 0.8502 | 56.03 | -0.2304 | 0.0688 | 0.2991 | 614.6541 | 0.126921 | -345.619567 | -345.61389 | -345.612945 | -345.648645 | 22.801 | OC1C2CC1OC2 | OC1C2COC1C2 | false | CC1C2CCC1C2 | C1OC2CC1C2 | 100.117 | 23.8538 | -0.234 | 2 | 1 |
16,094 | 4.69731 | 1.78062 | 1.53176 | 3.2729 | 68.79 | -0.2314 | 0.016 | 0.2473 | 824.1911 | 0.107678 | -341.540125 | -341.533379 | -341.532435 | -341.57064 | 26.577 | C#CC12CC1NC=N2 | C#CC12CC1NC=N2 | true | CCC12CCCC1C2 | C1=NC2CC2N1 | 106.128 | 31.5967 | -0.2378 | 2 | 1 |
57,067 | 2.54382 | 1.30534 | 1.03595 | 4.5621 | 76.38 | -0.2462 | 0.0236 | 0.2698 | 1,204.7928 | 0.15921 | -419.194038 | -419.184912 | -419.183967 | -419.228103 | 33.479 | CN1CCC1C(O)C#N | CN1CCC1C(O)C#N | true | CCC(C)C1CCC1C | C1CNC1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
99,957 | 2.61264 | 1.14625 | 0.97428 | 1.2603 | 79.19 | -0.2469 | -0.0934 | 0.1535 | 1,316.0974 | 0.178407 | -424.253685 | -424.24285 | -424.241906 | -424.28958 | 38.793 | CCC(C)(C)C(=O)C=O | CCC(C)(C)C(=O)C=O | true | CCC(C)C(C)(C)CC | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
38,421 | 3.68355 | 1.3143 | 1.30073 | 2.2247 | 77.65 | -0.2207 | 0.0762 | 0.2969 | 1,072.513 | 0.172943 | -403.11453 | -403.106967 | -403.106023 | -403.146758 | 30.06 | C1C2CC3(CCO3)CN12 | C1CC2(CC3CN3C2)O1 | false | C1CC2(C1)CC1CC1C2 | C1CC2(CC3CN3C2)O1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
15,927 | 3.58923 | 1.92515 | 1.54333 | 3.9527 | 65.58 | -0.2446 | 0.0054 | 0.2499 | 834.3284 | 0.120977 | -358.796107 | -358.789221 | -358.788277 | -358.827306 | 25.919 | N#CC12CNC1CN2 | N#CC12CNC1CN2 | true | CCC12CCC1CC2 | C1NC2CNC12 | 109.132 | 28.1374 | -1.17622 | 3 | 2 |
18,179 | 4.9715 | 1.61232 | 1.3214 | 3.5137 | 69.57 | -0.245 | -0.0527 | 0.1923 | 888.6318 | 0.1092 | -341.578687 | -341.572324 | -341.57138 | -341.609211 | 24.279 | N#CC1=CCN2CC12 | N#CC1=CCN2CC12 | true | CCC1CCC2CC12 | C1=CC2CN2C1 | 106.128 | 29.057 | 0.13418 | 2 | 0 |
123,770 | 4.87331 | 1.09076 | 1.00159 | 3.341 | 62.69 | -0.2722 | -0.0772 | 0.195 | 1,146.8424 | 0.101098 | -469.920471 | -469.913199 | -469.912255 | -469.953994 | 25.385 | C1CC(O1)C1=NON=N1 | C1CC(c2nnon2)O1 | false | C1CCC(C2CCC2)C1 | C1CC(c2nnon2)O1 | 127.103 | 25.403 | -0.074 | 5 | 0 |
133,783 | 4.49757 | 0.54031 | 0.53048 | 3.0914 | 59.65 | -0.2855 | 0.0107 | 0.2961 | 1,961.503 | 0.095373 | -568.152171 | -568.142633 | -568.141689 | -568.188901 | 32.002 | OCCC#CC(F)(F)F | OCCC#CC(F)(F)F | true | CCCCCC(C)(C)C | 138.088 | 25.5338 | 0.9345 | 1 | 1 | |
54,223 | 2.27923 | 1.53021 | 1.28492 | 1.0283 | 69.97 | -0.2481 | -0.0459 | 0.2022 | 1,065.8832 | 0.132479 | -458.988784 | -458.979505 | -458.978561 | -459.023033 | 33.765 | CC(=O)C1(O)CCC1=O | CC(=O)C1(O)CCC1=O | true | CC(C)C1(C)CCC1C | O=C1CCC1 | 128.127 | 29.8718 | -0.3306 | 3 | 1 |
47,358 | 3.0872 | 1.14966 | 0.86874 | 3.667 | 78.85 | -0.2399 | 0.0233 | 0.2633 | 1,292.205 | 0.148936 | -401.965964 | -401.957482 | -401.956538 | -401.999251 | 32.195 | O=C1CC(CCN1)C#C | C#CC1CCNC(=O)C1 | false | CCC1CCCC(C)C1 | O=C1CCCCN1 | 123.155 | 34.5667 | 0.1458 | 1 | 1 |
91,156 | 2.20286 | 1.8376 | 1.28565 | 1.6677 | 82.47 | -0.2384 | 0.0126 | 0.251 | 1,068.6747 | 0.184215 | -387.086063 | -387.077877 | -387.076933 | -387.118509 | 32.966 | CC1CC2C=CC(O)C12 | CC1CC2C=CC(O)C12 | true | CC1CCC2CC(C)C12 | C1=CC2CCC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
35,300 | 5.56012 | 0.95911 | 0.90092 | 3.8221 | 81.21 | -0.2729 | 0.0056 | 0.2785 | 1,259.68 | 0.124013 | -363.566605 | -363.558489 | -363.557545 | -363.599351 | 30.807 | C#CC1CC2(CC12)C#N | C#CC1CC2(C#N)CC12 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 117.151 | 33.093 | 1.16938 | 1 | 0 |
17,381 | 3.96523 | 1.47817 | 1.23839 | 1.7079 | 70.42 | -0.2291 | 0.0637 | 0.2928 | 1,023.4186 | 0.165312 | -365.010549 | -365.002407 | -365.001463 | -365.043072 | 30.808 | CC(O)C1CN2CC12 | CC(O)C1CN2CC12 | true | CC(C)C1CC2CC21 | C1CN2CC12 | 113.16 | 30.5318 | -0.3188 | 2 | 1 |
15,131 | 6.52373 | 0.74022 | 0.70515 | 1.3399 | 72.98 | -0.2405 | -0.0333 | 0.2072 | 1,541.3085 | 0.117262 | -362.610872 | -362.602311 | -362.601367 | -362.646533 | 28.665 | O=CCC#CC1CN1 | O=CCC#CC1CN1 | true | CCCCCC1CC1 | C1CN1 | 109.128 | 30.2477 | -0.4494 | 2 | 1 |
74,484 | 3.3071 | 1.31734 | 1.02497 | 4.5244 | 78.86 | -0.2492 | -0.0353 | 0.214 | 1,171.9632 | 0.135428 | -421.873747 | -421.865613 | -421.864668 | -421.906501 | 30.746 | CC1=CC2(CC2)OC1=O | CC1=CC2(CC2)OC1=O | true | CC1CC2(CC2)CC1C | O=C1C=CC2(CC2)O1 | 124.139 | 31.814 | 1.0221 | 2 | 0 |
16,934 | 3.78794 | 2.18861 | 1.95984 | 1.1208 | 55.89 | -0.2462 | -0.0291 | 0.2171 | 716.1579 | 0.108872 | -419.693533 | -419.687655 | -419.686711 | -419.723565 | 22.949 | O=C1CC2OCC1O2 | O=C1CC2OCC1O2 | true | CC1CC2CCC1C2 | O=C1CC2OCC1O2 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
29,954 | 3.42146 | 1.46482 | 1.03227 | 3.1754 | 66.48 | -0.2651 | -0.0496 | 0.2155 | 1,071.2729 | 0.103245 | -470.090394 | -470.0829 | -470.081956 | -470.122685 | 27.354 | CN1C=NC(O)=NC1=O | Cn1cnc(O)nc1=O | false | CC1CCC(C)C(C)C1 | O=c1ncnc[nH]1 | 127.103 | 28.9378 | -1.1191 | 5 | 1 |
34,898 | 2.05365 | 1.90619 | 1.22899 | 3.7134 | 74.13 | -0.2615 | -0.0012 | 0.2603 | 1,016.0172 | 0.112252 | -379.593491 | -379.585565 | -379.584621 | -379.62614 | 29.646 | C#CC1C2CN2C1C#N | C#CC1C(C#N)N2CC12 | false | CCC1C(CC)C2CC12 | C1CN2CC12 | 118.139 | 32.218 | -0.17422 | 2 | 0 |
20,513 | 4.9866 | 1.62587 | 1.23541 | 0.525 | 62.39 | -0.2677 | -0.0745 | 0.1933 | 909.7713 | 0.095072 | -398.615411 | -398.608347 | -398.607403 | -398.647287 | 24.816 | CC(=O)C1=CC=NO1 | CC(=O)c1ccno1 | false | CC(C)C1CCCC1 | c1cnoc1 | 111.1 | 26.5075 | 0.8772 | 3 | 0 |
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