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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
98,437 | 2.67936 | 1.14734 | 1.0397 | 1.6236 | 78.44 | -0.2303 | -0.0126 | 0.2177 | 1,303.0324 | 0.179585 | -424.237803 | -424.227578 | -424.226634 | -424.274432 | 36.416 | CCC(=O)C1(C)CCO1 | CCC(=O)C1(C)CCO1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
133,383 | 3.10569 | 1.42531 | 0.97812 | 6.0394 | 61.72 | -0.2472 | -0.0786 | 0.1686 | 1,073.863 | 0.076789 | -513.907807 | -513.900472 | -513.899527 | -513.939706 | 27.488 | NC1=NOC(=O)C(F)=C1 | Nc1cc(F)c(=O)on1 | false | CC1CCC(C)C(C)C1 | O=c1cccno1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
127,211 | 2.41912 | 2.05032 | 1.11753 | 2.6176 | 62.29 | -0.2757 | -0.0918 | 0.1839 | 979.9709 | 0.089977 | -486.093468 | -486.085683 | -486.084739 | -486.126867 | 27.191 | CN1C(=O)NN=NC1=O | Cn1c(=O)nn[nH]c1=O | false | CC1CCCC(C)C1C | O=c1nn[nH]c(=O)[nH]1 | 128.091 | 27.8937 | -2.1364 | 5 | 1 |
40,378 | 3.79465 | 1.33031 | 1.19481 | 1.2618 | 82.27 | -0.1918 | 0.0855 | 0.2773 | 1,105.5644 | 0.17128 | -365.900249 | -365.892626 | -365.891681 | -365.932182 | 31.273 | C1C2C1C1(CC21)N1CC1 | C1C2C1C1(N3CC3)CC21 | false | C1CC1C12CC1C1CC12 | C1C2C1C1(N3CC3)CC21 | 121.183 | 34.008 | 0.7104 | 1 | 0 |
7,989 | 3.40289 | 1.59131 | 1.15972 | 2.2125 | 67.78 | -0.2368 | -0.0167 | 0.2202 | 1,031.2008 | 0.153179 | -384.977578 | -384.96937 | -384.968425 | -385.010195 | 30.739 | CC1CC(O)CC1=O | CC1CC(O)CC1=O | true | CC1CC(C)C(C)C1 | O=C1CCCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
35,093 | 3.0187 | 1.56436 | 1.20409 | 5.5319 | 73.67 | -0.2657 | -0.0099 | 0.2558 | 1,017.2867 | 0.126331 | -400.748549 | -400.741351 | -400.740407 | -400.780536 | 27.302 | N#CC1C=CC2COC12 | N#CC1C=CC2COC12 | true | CCC1CCC2CCC12 | C1=CC2COC2C1 | 121.139 | 31.473 | 0.71098 | 2 | 0 |
17,335 | 3.5595 | 2.15525 | 1.78944 | 2.3723 | 70.73 | -0.2193 | 0.0729 | 0.2923 | 814.0477 | 0.155889 | -343.939341 | -343.932576 | -343.931632 | -343.969739 | 27.504 | CC12NC1CN1CC21 | CC12NC1CN1CC12 | false | CC12CC1CC1CC12 | C1C2NC2C2CN12 | 110.16 | 30.6897 | -0.5853 | 2 | 1 |
51,756 | 2.6865 | 1.04986 | 0.81183 | 3.4357 | 75.27 | -0.2469 | -0.0248 | 0.2222 | 1,373.626 | 0.13309 | -421.776443 | -421.767131 | -421.766186 | -421.812373 | 32.401 | O=CCC1OCC1C#C | C#CC1COC1CC=O | false | CCCC1CCC1CC | C1COC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
99,134 | 3.65595 | 0.84258 | 0.79121 | 3.1665 | 83.73 | -0.2379 | 0.0317 | 0.2697 | 1,584.3321 | 0.192654 | -404.377962 | -404.367348 | -404.366404 | -404.415046 | 37.854 | CCC(=O)NC1CC1C | CCC(=O)NC1CC1C | true | CCC(C)CC1CC1C | C1CC1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
133,266 | 3.85514 | 1.1115 | 0.86745 | 2.5324 | 76.54 | -0.208 | -0.0423 | 0.1657 | 1,248.2292 | 0.112535 | -458.088221 | -458.080138 | -458.079194 | -458.121233 | 29.536 | CN=C1C=NNC(F)=C1 | CN=c1cn[nH]c(F)c1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]nc1 | 127.122 | 30.0327 | 0.0793 | 2 | 1 |
110,623 | 2.37429 | 1.36946 | 1.0536 | 1.1363 | 82.6 | -0.2033 | 0.0766 | 0.2799 | 1,230.226 | 0.181689 | -387.004578 | -386.995636 | -386.994692 | -387.038004 | 34.875 | CC12C(CO)C1C1CC21 | CC12C3CC3C1C2CO | false | CCC1C2C3CC3C12C | C1C2C1C1CC21 | 124.183 | 33.7698 | 0.8807 | 1 | 1 |
94,107 | 3.55094 | 0.85474 | 0.76745 | 4.0455 | 80.58 | -0.2735 | 0.0125 | 0.286 | 1,542.947 | 0.182387 | -424.274185 | -424.264806 | -424.263862 | -424.310048 | 33.942 | CC1CCC(C1)OC=O | CC1CCC(OC=O)C1 | false | CCCC1CCC(C)C1 | C1CCCC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
54,791 | 3.61775 | 1.23091 | 1.11877 | 2.4794 | 72.29 | -0.2405 | 0.0205 | 0.261 | 1,121.4386 | 0.149302 | -439.092248 | -439.084287 | -439.083343 | -439.12556 | 30.449 | NC(=O)C1C2CC1OC2 | NC(=O)C1C2COC1C2 | false | CC(C)C1C2CCC1C2 | C1OC2CC1C2 | 127.143 | 30.5314 | -0.4934 | 2 | 1 |
99,813 | 1.79634 | 1.48867 | 1.27024 | 3.7174 | 80.53 | -0.2447 | 0.0283 | 0.273 | 1,178.0995 | 0.167105 | -403.15281 | -403.14174 | -403.140795 | -403.18903 | 40.081 | CCC(C)(C#C)C(N)=O | C#CC(C)(CC)C(N)=O | false | CCC(C)(CC)C(C)C | 125.171 | 36.4254 | 0.5212 | 1 | 1 | |
18,582 | 3.5698 | 2.06803 | 1.6753 | 1.4905 | 72.41 | -0.2413 | 0.0184 | 0.2596 | 842.3902 | 0.155195 | -347.805771 | -347.798826 | -347.797882 | -347.83676 | 27.244 | CC1OC2CC=CC12 | CC1OC2CC=CC12 | true | CC1CC2CCCC12 | C1=CC2COC2C1 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
48,873 | 3.44976 | 1.59462 | 1.34069 | 3.0167 | 72.42 | -0.2267 | -0.035 | 0.1918 | 951.4653 | 0.125004 | -400.711297 | -400.704372 | -400.703428 | -400.742739 | 27.259 | O=CC12CC3C(C=C1)N23 | O=CC12C=CC3C(C1)N32 | false | CCC12CCC3C(C1)C32 | C1=CC2C3CC1N23 | 121.139 | 31.967 | -0.0496 | 2 | 0 |
57,626 | 3.12559 | 0.93963 | 0.89948 | 1.5217 | 84.9 | -0.2594 | 0.0562 | 0.3156 | 1,411.8477 | 0.179134 | -387.038044 | -387.027784 | -387.02684 | -387.073316 | 38.185 | CC(C)(CC1CO1)C#C | C#CC(C)(C)CC1CO1 | false | CCC(C)(C)CC1CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
120,897 | 5.62227 | 0.69899 | 0.67465 | 1.792 | 80.75 | -0.2557 | 0.0776 | 0.3334 | 1,719.2663 | 0.180881 | -424.181564 | -424.172134 | -424.17119 | -424.216677 | 34.384 | COCC1CC2(CO2)C1 | COCC1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CO2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
130,924 | 4.32694 | 1.23547 | 1.08309 | 2.7325 | 68.02 | -0.2588 | -0.0495 | 0.2093 | 1,067.4025 | 0.102627 | -432.851248 | -432.844087 | -432.843143 | -432.883902 | 25.256 | O=CC1CN2N=CN=C12 | O=CC1Cn2ncnc21 | false | CCC1CC2CCCC12 | c1nc2n(n1)CC2 | 123.115 | 28.827 | -0.4258 | 4 | 0 |
19,309 | 7.55328 | 0.88218 | 0.8423 | 2.484 | 73.07 | -0.244 | 0.081 | 0.325 | 1,389.673 | 0.165199 | -365.002847 | -364.994511 | -364.993567 | -365.03682 | 30.208 | C(OC1CC1)C1CN1 | C1NC1COC1CC1 | false | C1CC1CCC1CC1 | C1NC1COC1CC1 | 113.16 | 30.7647 | 0.1372 | 2 | 1 |
73,894 | 2.30286 | 1.65691 | 1.0342 | 6.2545 | 75.24 | -0.2178 | -0.0374 | 0.1804 | 1,112.9651 | 0.124083 | -437.894596 | -437.886414 | -437.885469 | -437.9273 | 30.609 | NC1=C(C=O)C2OC2C1 | NC1=C(C=O)C2OC2C1 | true | CCC1C(C)CC2CC21 | C1=CC2OC2C1 | 125.127 | 30.5554 | -0.4308 | 3 | 1 |
117,175 | 3.66492 | 0.7469 | 0.67996 | 1.7814 | 83.47 | -0.2612 | 0.0197 | 0.2809 | 1,795.3941 | 0.202861 | -425.479889 | -425.46846 | -425.467516 | -425.518112 | 39.639 | CCOC(=O)C(C)CC | CCOC(=O)C(C)CC | true | CCCC(C)C(C)CC | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
75,493 | 2.10097 | 1.74616 | 1.1975 | 0.1883 | 91.6 | -0.2208 | 0.0301 | 0.2509 | 1,170.3541 | 0.206805 | -351.171702 | -351.162735 | -351.16179 | -351.204641 | 35.72 | CC1=CCCC2CC12C | CC1=CCCC2CC12C | true | CC1CCCC2CC12C | C1=CC2CC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
60,855 | 2.2614 | 1.26829 | 1.05488 | 2.5991 | 85.49 | -0.242 | -0.022 | 0.22 | 1,287.5754 | 0.20379 | -388.296477 | -388.286336 | -388.285392 | -388.331721 | 37.751 | CC(C=O)C1(C)CCC1 | CC(C=O)C1(C)CCC1 | true | CCC(C)C1(C)CCC1 | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
93,562 | 3.45582 | 1.01301 | 0.81491 | 3.5627 | 83.64 | -0.2403 | -0.0219 | 0.2184 | 1,426.5619 | 0.171395 | -403.208765 | -403.199382 | -403.198438 | -403.243211 | 34.839 | CC1CCC(=C1)C(N)=O | CC1C=C(C(N)=O)CC1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 125.171 | 35.6754 | 0.828 | 1 | 1 |
92,701 | 1.9693 | 1.60753 | 1.30815 | 1.5879 | 86.81 | -0.234 | 0.0255 | 0.2595 | 1,161.2848 | 0.204364 | -388.315718 | -388.305761 | -388.304817 | -388.349547 | 38.764 | CC1=CCC(O)C1(C)C | CC1=CCC(O)C1(C)C | true | CC1CCC(C)C1(C)C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
36,452 | 3.4141 | 1.00376 | 0.84756 | 3.614 | 76.32 | -0.2747 | 0.0314 | 0.306 | 1,341.7648 | 0.147345 | -401.932718 | -401.924196 | -401.923251 | -401.966557 | 31.44 | N#CCC1CCC11CO1 | N#CCC1CCC12CO2 | false | CCCC1CCC12CC2 | C1CC2(C1)CO2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
66,117 | 2.70111 | 1.4684 | 1.32893 | 3.1495 | 71.68 | -0.251 | 0.0215 | 0.2725 | 1,024.4793 | 0.137346 | -417.993711 | -417.985712 | -417.984767 | -418.02608 | 30.826 | NC1(COC2CC12)C#N | N#CC1(N)COC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2O1 | 124.143 | 30.3784 | -0.37382 | 3 | 1 |
104,516 | 2.7663 | 1.14362 | 0.94059 | 1.383 | 84.82 | -0.2405 | 0.0508 | 0.2913 | 1,335.2989 | 0.178933 | -387.033559 | -387.023156 | -387.022212 | -387.068886 | 38.334 | COC1(CC#C)CC1C | C#CCC1(OC)CC1C | false | CCCC1(CC)CC1C | C1CC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
106,082 | 3.28347 | 1.47609 | 1.32391 | 1.9419 | 78.63 | -0.2127 | -0.0385 | 0.1742 | 1,018.6089 | 0.148016 | -401.819157 | -401.811515 | -401.810571 | -401.851312 | 30.123 | OCC12C3CC=C1CN23 | OCC12C3=CCC1N2C3 | false | CCC12C3CCC1C2C3 | C1=C2CN3C(C1)C23 | 123.155 | 33.0108 | -0.2546 | 2 | 1 |
23,085 | 3.14771 | 1.30391 | 1.17475 | 2.5103 | 73.09 | -0.2297 | 0.0135 | 0.2432 | 1,093.0436 | 0.122911 | -437.766222 | -437.75833 | -437.757386 | -437.798561 | 30.225 | CC12C3OC1C(=NO)C23 | CC12C3OC1C2C3=NO | false | CCC1C2CC3C1C23C | N=C1C2OC3C1C23 | 125.127 | 29.4795 | 0.2337 | 3 | 1 |
32,120 | 3.65843 | 1.18668 | 0.90186 | 3.6757 | 78.45 | -0.2058 | -0.0258 | 0.18 | 1,243.1039 | 0.12617 | -434.128136 | -434.119985 | -434.119041 | -434.161073 | 30.267 | CNC1=CN=CC(O)=N1 | CNc1cncc(O)n1 | false | CCC1CCCC(C)C1 | c1cnccn1 | 125.131 | 33.2435 | 0.2239 | 4 | 2 |
100,546 | 2.87577 | 0.96801 | 0.87731 | 2.1897 | 77.09 | -0.2458 | 0.002 | 0.2478 | 1,419.1863 | 0.168983 | -440.27879 | -440.268497 | -440.267553 | -440.315597 | 35.948 | CC(CO)C(=O)N1CC1 | CC(CO)C(=O)N1CC1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 129.159 | 32.8298 | -0.543 | 2 | 1 |
67,614 | 2.70958 | 2.20685 | 1.69512 | 0.7259 | 69.07 | -0.2259 | 0.0755 | 0.3014 | 841.8455 | 0.138689 | -421.793555 | -421.787451 | -421.786507 | -421.823591 | 26.523 | OC12C3OC4C(CC14)C23 | OC12C3CC4C3OC1C42 | false | CC12C3CC4C3CC1C42 | C1C2C3OC4C2C4C13 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
8,420 | 3.49871 | 1.85362 | 1.55792 | 1.8071 | 71.22 | -0.2272 | 0.0633 | 0.2905 | 905.3061 | 0.164474 | -365.01817 | -365.009955 | -365.009011 | -365.049964 | 31.977 | CC1C2N1CC2(C)O | CC1C2N1CC2(C)O | true | CC1C2CC(C)(C)C12 | C1CN2CC12 | 113.16 | 30.5798 | -0.1763 | 2 | 1 |
10,216 | 2.29524 | 1.6746 | 1.13507 | 3.0129 | 65.28 | -0.2434 | -0.0301 | 0.2133 | 1,101.3185 | 0.149968 | -422.053244 | -422.043452 | -422.042508 | -422.088716 | 32.656 | COCC(OC)C=O | COCC(C=O)OC | false | CCCC(CC)CC | 118.132 | 28.737 | -0.1533 | 3 | 0 | |
5,329 | 4.29101 | 1.4005 | 1.37238 | 2.1702 | 77.42 | -0.1983 | 0.0512 | 0.2495 | 1,016.9163 | 0.166335 | -327.969332 | -327.961211 | -327.960267 | -328.002253 | 30.662 | CC(C)N1C=CC=C1 | CC(C)n1cccc1 | false | CC(C)C1CCCC1 | c1cc[nH]c1 | 109.172 | 34.817 | 2.069 | 1 | 0 |
63,568 | 2.50818 | 1.51685 | 1.17411 | 3.2415 | 78.06 | -0.2344 | -0.0265 | 0.2079 | 1,115.2267 | 0.157083 | -423.028958 | -423.020003 | -423.019059 | -423.062331 | 34.293 | CC1(O)CC11CCC1=O | CC1(O)CC12CCC2=O | false | CC1CCC12CC2(C)C | O=C1CCC12CC2 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
76,631 | 2.30647 | 1.36978 | 1.13604 | 1.3203 | 85.28 | -0.2434 | 0.0631 | 0.3065 | 1,231.3528 | 0.204176 | -388.257838 | -388.247663 | -388.246719 | -388.292898 | 38.578 | CC1C(O)C1C1(C)CC1 | CC1C(O)C1C1(C)CC1 | true | CC1C(C)C1C1(C)CC1 | C1CC1C1CC1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
2,476 | 5.29239 | 2.73393 | 2.46416 | 2.0133 | 56.61 | -0.2197 | -0.0129 | 0.2069 | 589.838 | 0.115987 | -324.55226 | -324.547035 | -324.546091 | -324.581099 | 20.824 | O=C1CN2CC1C2 | O=C1CN2CC1C2 | true | CC1CC2CC1C2 | O=C1CN2CC1C2 | 97.117 | 24.937 | -0.4991 | 2 | 0 |
45,254 | 3.10815 | 1.60664 | 1.32266 | 3.8045 | 74.75 | -0.2267 | -0.0087 | 0.218 | 989.6713 | 0.149863 | -401.942541 | -401.935521 | -401.934577 | -401.974015 | 28.442 | O=C1CC2CC3NC3C12 | O=C1CC2CC3NC3C12 | true | CC1CC2CC3CC3C12 | O=C1CC2CC3NC3C12 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
75,587 | 2.47794 | 1.57312 | 1.00778 | 5.5621 | 81.56 | -0.1988 | -0.0018 | 0.197 | 1,180.5414 | 0.161772 | -419.252889 | -419.244051 | -419.243106 | -419.286457 | 33.129 | CC1=CNCCNC1=O | CC1=CNCCNC1=O | true | CC1CCCCCC1C | O=C1C=CNCCN1 | 126.159 | 34.7694 | -0.3904 | 2 | 2 |
98,955 | 5.0043 | 0.76193 | 0.71135 | 3.345 | 68.48 | -0.2735 | -0.0912 | 0.1823 | 1,579.1291 | 0.120535 | -475.063398 | -475.053585 | -475.052641 | -475.099943 | 32.878 | CCC(=O)OC(=N)C=O | CCC(=O)OC(=N)C=O | true | CCC(C)CC(C)CC | 129.115 | 30.1737 | 0.11577 | 4 | 1 | |
89,286 | 2.15461 | 1.81522 | 1.17341 | 2.9086 | 80.3 | -0.2546 | 0.0273 | 0.2819 | 1,120.2012 | 0.170396 | -403.150176 | -403.141448 | -403.140504 | -403.183299 | 33.679 | CC1CC2(C)OC(=N)C12 | CC1CC2(C)OC(=N)C12 | true | CC1CC2(C)CC(C)C12 | N=C1OC2CCC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
85,182 | 2.31416 | 1.6383 | 1.1445 | 2.9057 | 71.59 | -0.2384 | 0.0026 | 0.241 | 1,101.3692 | 0.147182 | -439.078256 | -439.06969 | -439.068745 | -439.11192 | 31.338 | CC1OC(=O)C1N1CC1 | CC1OC(=O)C1N1CC1 | true | CC1CC(C)C1C1CC1 | O=C1OCC1N1CC1 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
9,746 | 3.55723 | 1.47542 | 1.39903 | 0.1426 | 82.17 | -0.2342 | 0.0313 | 0.2656 | 1,042.6584 | 0.200566 | -313.092561 | -313.084009 | -313.083065 | -313.125078 | 33.389 | CCC1(C)CC=CC1 | CCC1(C)CC=CC1 | true | CCC1(C)CCCC1 | C1=CCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
105,032 | 2.19747 | 1.12391 | 1.07947 | 1.9387 | 78.56 | -0.2511 | -0.0314 | 0.2197 | 1,310.239 | 0.179025 | -424.219719 | -424.209285 | -424.20834 | -424.256307 | 37.116 | CCC1(CO1)C(C)C=O | CCC1(C(C)C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
31,470 | 6.8944 | 0.91929 | 0.81534 | 3.2254 | 74.24 | -0.2212 | -0.0127 | 0.2084 | 1,336.166 | 0.099858 | -436.674591 | -436.666329 | -436.665385 | -436.707862 | 29.594 | COC1=NC(=CO1)C#C | C#Cc1coc(OC)n1 | false | CCC1CCC(CC)C1 | c1cocn1 | 123.111 | 30.99 | 0.6645 | 3 | 0 |
99,168 | 5.04544 | 0.78683 | 0.73315 | 2.1488 | 72.35 | -0.254 | 0.0084 | 0.2623 | 1,581.5497 | 0.15736 | -460.177845 | -460.168145 | -460.167201 | -460.214845 | 33.064 | CCC(=O)OC1COC1 | CCC(=O)OC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
5,480 | 3.44633 | 1.94598 | 1.24371 | 4.3172 | 66 | -0.2161 | -0.0344 | 0.1817 | 889.707 | 0.096795 | -398.651701 | -398.644787 | -398.643842 | -398.682763 | 25.712 | OC1=C(NC=C1)C=O | O=Cc1[nH]ccc1O | false | CCC1CCCC1C | c1cc[nH]c1 | 111.1 | 27.845 | 0.5328 | 2 | 2 |
83,043 | 2.14503 | 1.81177 | 1.37691 | 1.7868 | 79.42 | -0.2175 | 0.0107 | 0.2282 | 1,039.5267 | 0.171996 | -403.122456 | -403.114024 | -403.11308 | -403.155049 | 33.077 | CC1C2C(O)C=CCN12 | CC1C2C(O)C=CCN12 | true | CC1CCCC2C(C)C12 | C1=CCN2CC2C1 | 125.171 | 35.1028 | -0.0102 | 2 | 1 |
14,674 | 4.24544 | 0.78851 | 0.70249 | 4.3571 | 71.23 | -0.2666 | 0.0019 | 0.2685 | 1,585.5426 | 0.128025 | -383.734631 | -383.725253 | -383.724308 | -383.771884 | 30.732 | CCC#CCOC=O | CCC#CCOC=O | true | CCCCCCCC | 112.128 | 30.083 | 0.5728 | 2 | 0 | |
121,933 | 4.07677 | 0.60431 | 0.55544 | 1.4804 | 90.26 | -0.2577 | 0.077 | 0.3347 | 2,109.8254 | 0.227122 | -389.485783 | -389.474607 | -389.473663 | -389.523109 | 40.449 | CCCCC(O)C1CC1 | CCCCC(O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
62,022 | 2.5816 | 0.91379 | 0.77282 | 2.1053 | 76.61 | -0.2344 | -0.0255 | 0.2089 | 1,542.053 | 0.16678 | -440.305921 | -440.294976 | -440.294032 | -440.343992 | 37.331 | CC(NCC(C)=O)C=O | CC(=O)CNC(C)C=O | false | CCC(C)CCC(C)C | 129.159 | 34.2097 | -0.2476 | 3 | 1 | |
127,026 | 4.71484 | 0.89669 | 0.76424 | 1.5227 | 76.75 | -0.2221 | 0.0062 | 0.2283 | 1,499.5522 | 0.147915 | -435.271518 | -435.262324 | -435.261379 | -435.306823 | 31.787 | CCOC1=NN(C)N=C1 | CCOc1cnn(C)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 127.147 | 32.172 | 0.2138 | 4 | 0 |
88,022 | 3.0418 | 1.32183 | 1.14379 | 2.2278 | 68.84 | -0.2414 | 0.049 | 0.2903 | 1,101.2609 | 0.133819 | -458.88668 | -458.878419 | -458.877474 | -458.919629 | 31.266 | OC1CC11OCC11CO1 | OC1CC12OCC21CO1 | false | CC1CC12CCC21CC1 | C1CC12OCC21CO1 | 128.127 | 27.9898 | -0.711 | 3 | 1 |
18,644 | 2.85732 | 2.18311 | 1.80459 | 1.071 | 66.11 | -0.2347 | 0.0751 | 0.3098 | 831.187 | 0.154506 | -384.920591 | -384.912947 | -384.912003 | -384.952332 | 29.102 | CC1COC2C(O)C12 | CC1COC2C(O)C12 | true | CC1CCC2C(C)C12 | C1CC2CC2O1 | 114.144 | 28.4008 | 0.012 | 2 | 1 |
86,727 | 2.85378 | 1.23393 | 1.00031 | 3.5559 | 70.58 | -0.2278 | -0.0196 | 0.2083 | 1,187.2962 | 0.136155 | -455.170548 | -455.161828 | -455.160884 | -455.204529 | 32.366 | NC1=NC(CC1O)C=O | NC1=NC(C=O)CC1O | false | CCC1CC(C)C(C)C1 | C1=NCCC1 | 128.131 | 32.0982 | -1.3243 | 4 | 2 |
85,621 | 3.53229 | 1.0734 | 0.85919 | 3.496 | 87.96 | -0.2394 | -0.0698 | 0.1696 | 1,316.5517 | 0.134901 | -384.706864 | -384.698189 | -384.697245 | -384.740531 | 32.302 | CC1CC(=CC1=O)C#C | C#CC1=CC(=O)C(C)C1 | false | CCC1CC(C)C(C)C1 | O=C1C=CCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
127,225 | 2.89713 | 1.30185 | 0.90851 | 2.8657 | 86.64 | -0.2204 | -0.0022 | 0.2183 | 1,268.3534 | 0.135019 | -380.87012 | -380.860773 | -380.859829 | -380.905117 | 33.063 | CN1C=C(C)C(=N1)C#C | C#Cc1nn(C)cc1C | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 120.155 | 35.88 | 0.70982 | 2 | 0 |
75,632 | 2.05831 | 1.85494 | 1.19726 | 1.984 | 69.65 | -0.2444 | -0.0297 | 0.2147 | 1,067.9597 | 0.132108 | -458.94686 | -458.937406 | -458.936462 | -458.981044 | 34.041 | CC12OC1(C)C(=O)C2O | CC12OC1(C)C(O)C2=O | false | CC1C(C)C2(C)CC12C | O=C1CC2OC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
66,416 | 2.38521 | 1.30216 | 1.15764 | 3.399 | 75.2 | -0.2511 | -0.0368 | 0.2143 | 1,144.4951 | 0.133815 | -421.830149 | -421.821461 | -421.820517 | -421.863799 | 31.688 | CC12C(CC1=O)C2C=O | CC12C(=O)CC1C2C=O | false | CCC1C2CC(C)C12C | O=C1CC2CC12 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
27,563 | 3.54371 | 1.18701 | 0.89408 | 1.4865 | 89.47 | -0.2536 | -0.0483 | 0.2053 | 1,258.0679 | 0.124678 | -363.650651 | -363.642487 | -363.641543 | -363.68383 | 30.444 | CC1=CC(=CC=N1)C#C | C#Cc1ccnc(C)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 117.151 | 36.909 | 1.37132 | 1 | 0 |
120,161 | 3.27484 | 0.8958 | 0.81461 | 1.17 | 86.83 | -0.2565 | 0.081 | 0.3375 | 1,545.9878 | 0.205616 | -388.248158 | -388.238765 | -388.237821 | -388.282647 | 36.207 | CCCC1C2CC1(O)C2 | CCCC1C2CC1(O)C2 | true | CCCC1C2CC1(C)C2 | C1C2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
131,093 | 3.45712 | 1.20363 | 0.9215 | 2.2105 | 72.21 | -0.2432 | 0.0023 | 0.2455 | 1,195.9952 | 0.113282 | -416.781761 | -416.773569 | -416.772625 | -416.815127 | 30.317 | OC(C#C)C1=CC=NN1 | C#CC(O)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 122.127 | 32.3805 | 0.0763 | 2 | 2 |
41,599 | 3.85383 | 1.26503 | 1.1332 | 0.2161 | 86.97 | -0.2313 | 0.0326 | 0.2639 | 1,156.4472 | 0.18459 | -349.936285 | -349.928643 | -349.927699 | -349.969043 | 30.865 | C1CC2C1C21CC=CC1 | C1=CCC2(C1)C1CCC12 | false | C1CCC2(C1)C1CCC12 | C1=CCC2(C1)C1CCC12 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
61,249 | 3.34449 | 0.8376 | 0.79968 | 4.6594 | 73.15 | -0.2784 | 0.0272 | 0.3056 | 1,480.853 | 0.145123 | -439.076239 | -439.06636 | -439.065416 | -439.111976 | 34.758 | CC1OC1C(O)CC#N | CC1OC1C(O)CC#N | true | CCCC(C)C1CC1C | C1CO1 | 127.143 | 30.5718 | 0.04828 | 3 | 1 |
127,678 | 2.5226 | 1.87429 | 1.08256 | 4.4314 | 78.15 | -0.2051 | -0.0246 | 0.1805 | 1,059.7763 | 0.126835 | -430.255587 | -430.2475 | -430.246556 | -430.288405 | 30.125 | CN1N=CNC(=N)C1=N | Cn1nc[nH]c(=N)c1=N | false | CC1CCCC(C)C1C | N=c1[nH]cn[nH]c1=N | 125.135 | 29.2681 | -1.29286 | 4 | 3 |
43,036 | 2.93914 | 1.66168 | 1.22189 | 4.2467 | 74.02 | -0.2308 | -0.0059 | 0.225 | 981.6913 | 0.100295 | -399.451915 | -399.444732 | -399.443788 | -399.483462 | 28.12 | O=C1C2NC3C2C13C#C | C#CC12C(=O)C3NC1C32 | false | CCC12C(C)C3CC1C32 | O=C1C2NC3C1C23 | 119.123 | 30.4747 | -0.8411 | 2 | 1 |
72,366 | 2.53501 | 1.68524 | 1.44837 | 1.781 | 72.79 | -0.2426 | -0.0355 | 0.2071 | 973.6478 | 0.136368 | -418.015903 | -418.008071 | -418.007127 | -418.048348 | 29.56 | CC12CN=CN1CC2=O | CC12CN=CN1CC2=O | true | CC1CC2CCCC12C | O=C1CN2C=NCC12 | 124.143 | 33.477 | -0.3283 | 3 | 0 |
16,041 | 3.50662 | 1.77289 | 1.46341 | 3.0219 | 67.74 | -0.229 | 0.0038 | 0.2328 | 874.9834 | 0.120896 | -358.796942 | -358.789697 | -358.788752 | -358.828257 | 27.349 | NC1C2CNC12C#N | N#CC12NCC1C2N | false | CCC12CCC1C2C | C1NC2CC12 | 109.132 | 27.8121 | -1.19092 | 3 | 2 |
14,480 | 4.03814 | 2.29686 | 2.27482 | 1.4674 | 61.86 | -0.2375 | 0.0862 | 0.3237 | 703.0686 | 0.132003 | -383.737499 | -383.731519 | -383.730575 | -383.767166 | 24.814 | CC12CC3C(O1)C3O2 | CC12CC3C(O1)C3O2 | true | CC12CC3C(C1)C3C2 | C1C2OC3C1C3O2 | 112.128 | 26.258 | 0.5201 | 2 | 0 |
36,742 | 4.35352 | 0.821 | 0.79008 | 4.5424 | 73.01 | -0.2823 | 0.0157 | 0.298 | 1,470.6867 | 0.148371 | -439.099062 | -439.090367 | -439.089423 | -439.134026 | 30.748 | N#CCOC1CCCO1 | N#CCOC1CCCO1 | true | CCCCC1CCCC1 | C1CCOC1 | 127.143 | 30.539 | 0.66308 | 3 | 0 |
113,166 | 3.08645 | 0.97371 | 0.86382 | 2.4458 | 80.98 | -0.2354 | -0.0109 | 0.2245 | 1,453.7005 | 0.17908 | -424.241636 | -424.231139 | -424.230195 | -424.277338 | 38.241 | CCC1CC1(O)C(C)=O | CCC1CC1(O)C(C)=O | true | CCC1CC1(C)C(C)C | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
73,772 | 2.36563 | 1.6607 | 0.98753 | 1.0655 | 80.67 | -0.2586 | -0.0654 | 0.1932 | 1,164.3211 | 0.135664 | -418.087895 | -418.078677 | -418.077733 | -418.122447 | 32.813 | CC1=C(C)C(=O)NC1=N | CC1=C(C)C(=O)NC1=N | true | CC1CC(C)C(C)C1C | N=C1C=CC(=O)N1 | 124.143 | 34.2434 | 0.42987 | 2 | 2 |
72,341 | 2.30759 | 2.04178 | 1.53253 | 1.3693 | 78.63 | -0.2368 | 0.0246 | 0.2614 | 948.3856 | 0.160631 | -385.86577 | -385.858533 | -385.857589 | -385.896847 | 30.45 | OC12CC=CC1C1CC21 | OC12CC=CC1C1CC12 | false | CC12CCCC1C1CC12 | C1=CC2C(C1)C1CC21 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
28,432 | 3.14152 | 1.37692 | 0.96393 | 1.5093 | 81.9 | -0.1935 | -0.0048 | 0.1887 | 1,193.3642 | 0.137481 | -418.089192 | -418.080807 | -418.079863 | -418.121986 | 32.282 | CC1=CC=C(N)C(O)=N1 | Cc1ccc(N)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 124.143 | 35.0512 | 0.67782 | 3 | 2 |
17,839 | 3.48131 | 1.49621 | 1.3264 | 0.2314 | 81.42 | -0.2463 | 0.0862 | 0.3325 | 1,065.4608 | 0.200614 | -313.047556 | -313.039074 | -313.03813 | -313.080372 | 32.805 | CC(C)C1C2CCC12 | CC(C)C1C2CCC21 | false | CC(C)C1C2CCC21 | C1CC2CC12 | 110.2 | 34.542 | 2.2984 | 0 | 0 |
115,662 | 2.62101 | 0.93587 | 0.74636 | 2.8124 | 80.38 | -0.2439 | 0.0407 | 0.2846 | 1,549.4123 | 0.157687 | -422.97732 | -422.967273 | -422.966329 | -423.014868 | 34.614 | CC#CC1COC1CO | CC#CC1COC1CO | true | CCCC1CCC1CC | C1COC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
41,099 | 2.92695 | 1.89548 | 1.76566 | 1.5366 | 81.27 | -0.1943 | 0.0684 | 0.2627 | 903.6786 | 0.173376 | -365.904362 | -365.897651 | -365.896707 | -365.934866 | 28.879 | C1C2CC34CCC23N1C4 | C1C2CC34CCC23N1C4 | true | C1C2CC34CCC23C1C4 | C1C2CC34CCC23N1C4 | 121.183 | 34.078 | 0.8545 | 1 | 0 |
67,268 | 2.69989 | 2.19533 | 1.74289 | 0.9631 | 73.84 | -0.2222 | 0.0728 | 0.295 | 852.9538 | 0.15049 | -401.88101 | -401.874722 | -401.873777 | -401.911142 | 27.249 | OC12C3CC1N1C3CC21 | OC12C3CC1N1C3CC12 | false | CC12C3CC1C1C3CC12 | C1C2C3C1N1C2CC31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
104,417 | 1.98168 | 1.59219 | 1.30057 | 0.4832 | 81.31 | -0.2497 | 0.0828 | 0.3326 | 1,171.4152 | 0.204516 | -425.44444 | -425.434321 | -425.433377 | -425.479092 | 37.643 | COC1(C)OCCC1C | COC1(C)OCCC1C | true | CCC1(C)CCCC1C | C1CCOC1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
26,557 | 2.40798 | 1.89417 | 1.06166 | 2.9831 | 75.78 | -0.1874 | -0.0195 | 0.1678 | 1,052.5693 | 0.114451 | -453.978023 | -453.970312 | -453.969368 | -454.009872 | 30.161 | NC1=C(O)C(=N)C=CO1 | N=c1ccoc(N)c1O | false | CC1CCCC(C)C1C | N=c1ccocc1 | 126.115 | 30.6399 | 0.04687 | 4 | 3 |
44,393 | 3.75353 | 1.59229 | 1.43863 | 4.4708 | 67.63 | -0.2462 | 0.0261 | 0.2723 | 913.0817 | 0.127074 | -437.876482 | -437.870135 | -437.869191 | -437.907112 | 25.986 | O=C1NC2C3CC(O3)C12 | O=C1NC2C3CC(O3)C12 | true | CC1CC2C3CC(C3)C12 | O=C1NC2C3CC(O3)C12 | 125.127 | 28.6987 | -0.7279 | 2 | 1 |
116,603 | 3.66516 | 0.89248 | 0.84612 | 3.4274 | 83.63 | -0.2154 | 0.0635 | 0.2788 | 1,507.6883 | 0.183074 | -420.434777 | -420.425167 | -420.424223 | -420.470416 | 34.936 | CCN=C1NC(C)CO1 | CCN=C1NC(C)CO1 | true | CCCC1CCC(C)C1 | N=C1NCCO1 | 128.175 | 36.5257 | 0.3706 | 2 | 1 |
122,742 | 7.15357 | 0.37677 | 0.37166 | 1.4391 | 93.03 | -0.2401 | 0.0608 | 0.3009 | 2,957.2628 | 0.203331 | -388.270331 | -388.258521 | -388.257576 | -388.310679 | 40.149 | CCC#CCCCCO | CCC#CCCCCO | true | CCCCCCCCC | 126.199 | 39.0038 | 1.5624 | 1 | 1 | |
121,023 | 2.98714 | 1.11641 | 0.91175 | 1.4805 | 80.49 | -0.2443 | 0.0188 | 0.2632 | 1,355.3404 | 0.182328 | -424.229726 | -424.220407 | -424.219463 | -424.264501 | 34.781 | CCOC1CC=CC1O | CCOC1CC=CC1O | true | CCCC1CCCC1C | C1=CCCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
104,975 | 1.92511 | 1.84242 | 1.0897 | 1.5207 | 66.01 | -0.2565 | -0.1108 | 0.1457 | 1,093.1419 | 0.122614 | -474.998362 | -474.989427 | -474.988483 | -475.032941 | 31.762 | OCC1(CN1)C(=O)C=O | O=CC(=O)C1(CO)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 129.115 | 28.8905 | -1.9113 | 4 | 2 |
75,000 | 3.136 | 1.49938 | 1.20686 | 1.3832 | 73.36 | -0.2453 | 0.0231 | 0.2684 | 1,065.7194 | 0.148945 | -439.086539 | -439.078694 | -439.07775 | -439.119155 | 29.426 | CC1=NC2COC2CO1 | CC1=NC2COC2CO1 | true | CC1CCC2CCC2C1 | C1=NC2COC2CO1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
97,275 | 2.3948 | 1.16118 | 0.80519 | 4.0925 | 81.97 | -0.2464 | -0.0201 | 0.2263 | 1,418.8671 | 0.145351 | -435.287855 | -435.277795 | -435.276851 | -435.323498 | 34.885 | CN=CN(C=N)C(C)=O | CN=CN(C=N)C(C)=O | true | CCCC(CC)C(C)C | 127.147 | 35.7197 | 0.10007 | 3 | 1 | |
123,816 | 5.46338 | 0.97629 | 0.87645 | 1.6718 | 71.26 | -0.2476 | -0.0015 | 0.2461 | 1,297.5654 | 0.124551 | -437.853115 | -437.845559 | -437.844614 | -437.886109 | 28.233 | C1CC1OC1=NOC=C1 | c1cc(OC2CC2)no1 | false | C1CCC(CC2CC2)C1 | c1cc(OC2CC2)no1 | 125.127 | 30.153 | 1.2158 | 3 | 0 |
59,784 | 3.01933 | 1.09707 | 0.9771 | 0.2138 | 82.08 | -0.2321 | 0.0844 | 0.3164 | 1,345.2561 | 0.206209 | -425.431948 | -425.422537 | -425.421593 | -425.466007 | 35.878 | CC(C)C1COCCO1 | CC(C)C1COCCO1 | true | CC(C)C1CCCCC1 | C1COCCO1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
59,959 | 2.78171 | 0.83735 | 0.77055 | 2.7065 | 83.22 | -0.2631 | -0.0245 | 0.2386 | 1,630.7794 | 0.202016 | -425.460345 | -425.449076 | -425.448132 | -425.497602 | 40.461 | CC(C)CC(O)C(C)=O | CC(=O)C(O)CC(C)C | false | CC(C)CC(C)C(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
79,571 | 2.30843 | 1.79562 | 1.34499 | 2.1451 | 67.44 | -0.2323 | 0.051 | 0.2833 | 999.6778 | 0.133301 | -458.876927 | -458.868557 | -458.867613 | -458.90923 | 32.854 | CC12OC1C1C(O)C21O | CC12OC1C1C(O)C12O | false | CC1C2C3CC3(C)C12C | C1C2C1C1OC21 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
9,137 | 3.90477 | 0.90865 | 0.76903 | 1.9869 | 66.97 | -0.2752 | -0.0094 | 0.2658 | 1,405.5356 | 0.106221 | -378.677667 | -378.668514 | -378.66757 | -378.714066 | 30.624 | NC(C#N)C#CCO | N#CC(N)C#CCO | false | CCCCC(C)CC | 110.116 | 28.4502 | -1.16702 | 3 | 2 | |
67,584 | 2.2746 | 2.16387 | 1.50629 | 1.2873 | 77.89 | -0.2133 | 0.0751 | 0.2885 | 953.7654 | 0.159738 | -385.848031 | -385.840444 | -385.8395 | -385.879447 | 31.148 | CC12C3CC4C(C13)C24O | CC12C3CC4C(C31)C42O | false | CC12C3CC4C(C31)C42C | C1C2C3C2C2C1C32 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
20,479 | 6.75776 | 1.44946 | 1.29614 | 2.6859 | 52.64 | -0.2974 | -0.0822 | 0.2152 | 867.783 | 0.071686 | -430.628643 | -430.622425 | -430.621481 | -430.660217 | 21.488 | C1OC1C1=NON=N1 | C1OC1c1nnon1 | false | C1CCC(C2CC2)C1 | C1OC1c1nnon1 | 113.076 | 20.786 | -0.4641 | 5 | 0 |
88,075 | 3.23437 | 1.30958 | 1.22389 | 2.5925 | 79.93 | -0.2219 | 0.0727 | 0.2946 | 1,129.4635 | 0.171693 | -403.110854 | -403.102705 | -403.101761 | -403.143405 | 32.016 | CC1CC11OCC2NC12 | CC1CC12OCC1NC12 | false | CC1CC12CCC1CC12 | C1OC2(CC2)C2NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
41,690 | 2.97572 | 1.75477 | 1.47337 | 1.6427 | 80.2 | -0.2341 | 0.08 | 0.3141 | 981.3423 | 0.186392 | -387.07621 | -387.069273 | -387.068329 | -387.107309 | 29.188 | C1CC2C1CC1CC2O1 | C1CC2C1CC1CC2O1 | true | C1CC2C1CC1CC2C1 | C1CC2C1CC1CC2O1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
6,298 | 4.39617 | 1.07175 | 1.00445 | 4.215 | 62.72 | -0.2662 | -0.0313 | 0.2349 | 1,170.4176 | 0.115775 | -399.826027 | -399.816948 | -399.816003 | -399.860656 | 30.945 | CC(=O)CC(O)C#N | CC(=O)CC(O)C#N | true | CCC(C)CC(C)C | 113.116 | 26.9178 | -0.15002 | 3 | 1 |
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