mol_id stringlengths 5 10 | smiles stringlengths 1 28 | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 25.2 | alpha float64 6.31 132 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.04 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | u0 float64 -714.57 -40.48 | u298 float64 -714.56 -40.48 | h298 float64 -714.56 -40.48 | g298 float64 -714.6 -40.5 | cv float64 6 47 | u0_atom float64 -2,608.45 -213.09 | u298_atom float64 -2,626.41 -213.97 | h298_atom float64 -2,643.01 -215.16 | g298_atom float64 -2,417.12 -201.41 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
gdb_107528 | OCC12CC1CC2C#N | 1.99564 | 1.64028 | 1.10755 | 4.5199 | 75.99 | -0.2693 | 0.028 | 0.2973 | 1,137.1654 | 0.148007 | -401.93018 | -401.921576 | -401.920631 | -401.963819 | 32.018 | -1,789.579739 | -1,800.178994 | -1,810.254278 | -1,667.81099 |
gdb_70294 | CC12CC1CC1(CO1)C2 | 3.42768 | 1.28096 | 1.16512 | 1.8111 | 82.14 | -0.256 | 0.083 | 0.3391 | 1,156.3935 | 0.183018 | -387.080658 | -387.072492 | -387.071548 | -387.112873 | 32.997 | -2,032.26759 | -2,045.807979 | -2,057.662879 | -1,889.856933 |
gdb_66205 | OC1(CCC=CC1)C#C | 2.25096 | 1.47515 | 1.36515 | 1.0755 | 81.42 | -0.2414 | 0.026 | 0.2674 | 1,082.7971 | 0.158703 | -385.870942 | -385.862215 | -385.861271 | -385.903744 | 34.342 | -1,901.011533 | -1,912.422784 | -1,923.091692 | -1,772.340185 |
gdb_25938 | CC(=O)n1cc[nH]c1=O | 2.86151 | 1.58961 | 1.02849 | 6.1652 | 69.17 | -0.214 | -0.0202 | 0.1938 | 1,089.4003 | 0.112677 | -454.025707 | -454.017518 | -454.016574 | -454.058885 | 30.031 | -1,564.586387 | -1,572.779145 | -1,581.076069 | -1,462.020669 |
gdb_101313 | OCC(O)C1CC1C=O | 3.13694 | 0.9009 | 0.75398 | 3.1285 | 73.71 | -0.25 | -0.0197 | 0.2304 | 1,485.1076 | 0.157263 | -460.149242 | -460.139544 | -460.1386 | -460.184487 | 35.163 | -1,802.295582 | -1,813.096267 | -1,823.765175 | -1,674.645191 |
gdb_43208 | O=C1C2CCN2C1C#C | 2.38669 | 1.68988 | 1.20792 | 1.8293 | 75.21 | -0.2342 | -0.037 | 0.1972 | 1,039.9156 | 0.123178 | -400.677249 | -400.669252 | -400.668308 | -400.710277 | 29.972 | -1,631.20588 | -1,640.408927 | -1,649.298847 | -1,522.424685 |
gdb_94494 | CN1CCC1C#CC#C | 4.20034 | 0.72535 | 0.64519 | 1.3891 | 97.43 | -0.225 | -0.0193 | 0.2056 | 1,722.8906 | 0.145849 | -364.732011 | -364.722682 | -364.721738 | -364.766505 | 34.228 | -1,801.902761 | -1,812.047699 | -1,822.123611 | -1,680.926556 |
gdb_92948 | OC1CC=CC1(O)C#N | 2.3022 | 1.53812 | 1.30519 | 4.0081 | 70.27 | -0.2736 | -0.0184 | 0.2552 | 1,033.7593 | 0.123931 | -437.898803 | -437.890273 | -437.889329 | -437.932301 | 31.644 | -1,633.557157 | -1,642.425114 | -1,651.315034 | -1,524.814867 |
gdb_93638 | CC1COC(C#N)C1C | 1.91151 | 1.62206 | 1.3459 | 3.9321 | 77.37 | -0.2776 | 0.0186 | 0.2962 | 1,106.1616 | 0.171406 | -403.171772 | -403.162611 | -403.161667 | -403.205797 | 33.944 | -1,940.838274 | -1,952.865111 | -1,964.127015 | -1,805.940782 |
gdb_44261 | O=C1CN2C1COC2=O | 3.11317 | 1.55687 | 1.20021 | 3.2424 | 61.6 | -0.276 | -0.0532 | 0.2228 | 980.769 | 0.102037 | -473.856242 | -473.849213 | -473.848269 | -473.88841 | 25.734 | -1,470.516513 | -1,478.548628 | -1,486.252556 | -1,374.054575 |
gdb_35950 | N#CC1CCCCC=C1 | 3.12298 | 1.14423 | 0.88712 | 4.5125 | 84.84 | -0.2581 | -0.0028 | 0.2554 | 1,313.2055 | 0.173343 | -366.044407 | -366.036028 | -366.035083 | -366.077535 | 32.258 | -1,997.591443 | -2,010.10962 | -2,021.370896 | -1,862.387099 |
gdb_45636 | C#CCC1=CCC(=O)N1 | 3.3987 | 1.05868 | 0.85387 | 3.4339 | 77.06 | -0.2167 | -0.0028 | 0.2139 | 1,310.7798 | 0.123436 | -400.764756 | -400.756266 | -400.755321 | -400.798468 | 31.64 | -1,686.117311 | -1,695.010996 | -1,703.900288 | -1,577.765331 |
gdb_94201 | CC1OCC1(C)C1CC1 | 2.7066 | 1.18343 | 1.06549 | 1.7255 | 85.12 | -0.2396 | 0.0826 | 0.3221 | 1,284.393 | 0.204756 | -388.263441 | -388.25378 | -388.252836 | -388.298288 | 36.725 | -2,146.622948 | -2,161.002317 | -2,174.043209 | -1,992.492932 |
gdb_84603 | CC1C=CC2OC12C#N | 2.61163 | 1.60569 | 1.22687 | 4.2369 | 74.07 | -0.2708 | -0.0262 | 0.2445 | 1,033.2727 | 0.124273 | -400.74977 | -400.74196 | -400.741016 | -400.781999 | 29.695 | -1,676.713461 | -1,686.033852 | -1,694.923772 | -1,567.430886 |
gdb_97064 | CN=C1OCC(O)C1=O | 3.3978 | 1.20816 | 0.91931 | 2.4661 | 70.64 | -0.2585 | -0.0764 | 0.1821 | 1,230.8845 | 0.123026 | -475.037366 | -475.02851 | -475.027565 | -475.071654 | 31.18 | -1,583.830833 | -1,592.493595 | -1,601.382888 | -1,475.328252 |
gdb_106263 | CC12CC(CO)(O1)C2=O | 3.04424 | 1.28082 | 1.07904 | 2.0369 | 69.69 | -0.2523 | -0.0102 | 0.2422 | 1,155.0774 | 0.133056 | -458.909665 | -458.900574 | -458.89963 | -458.943867 | 32.929 | -1,652.301478 | -1,661.705955 | -1,671.188871 | -1,537.367557 |
gdb_64665 | OC1(CC#C)C2CCC12 | 3.94293 | 1.04253 | 1.02977 | 1.0888 | 80.92 | -0.2452 | 0.0443 | 0.2895 | 1,245.7466 | 0.157853 | -385.824117 | -385.815335 | -385.81439 | -385.857421 | 34.136 | -1,871.628424 | -1,883.005162 | -1,893.673442 | -1,743.272085 |
gdb_26071 | NC(C#N)C1=CNC=N1 | 3.3129 | 1.1204 | 1.04354 | 5.6096 | 71.45 | -0.2435 | 0.0101 | 0.2536 | 1,169.2452 | 0.115625 | -413.028768 | -413.020733 | -413.019789 | -413.0621 | 29.28 | -1,542.307935 | -1,550.597329 | -1,558.894253 | -1,439.734687 |
gdb_15321 | O=CNC1CC1C=O | 2.90277 | 1.59367 | 1.17554 | 5.67 | 63.79 | -0.2475 | -0.0228 | 0.2247 | 1,003.7984 | 0.117672 | -399.814974 | -399.806838 | -399.805893 | -399.849324 | 28.2 | -1,484.801756 | -1,493.027771 | -1,501.324695 | -1,385.721222 |
gdb_585 | CC#CC1CC1 | 13.64625 | 1.58265 | 1.55333 | 0.1421 | 63.06 | -0.2264 | 0.0572 | 0.2837 | 812.7972 | 0.118893 | -233.262752 | -233.255758 | -233.254814 | -233.294462 | 23.778 | -1,367.929459 | -1,375.984165 | -1,383.689975 | -1,279.581212 |
gdb_91544 | CC1OC2CC12C1CO1 | 2.66963 | 1.37797 | 1.15603 | 2.4391 | 75.32 | -0.2336 | 0.0702 | 0.3037 | 1,136.3296 | 0.158041 | -422.959573 | -422.951153 | -422.950209 | -422.992868 | 31.928 | -1,819.95243 | -1,831.555699 | -1,842.224607 | -1,691.33442 |
gdb_72550 | CC12CC(CN1)OC2=O | 2.38041 | 1.99513 | 1.49948 | 5.0088 | 70.44 | -0.2365 | 0.015 | 0.2515 | 944.6931 | 0.1499 | -439.127433 | -439.120031 | -439.119086 | -439.158897 | 29.65 | -1,776.681919 | -1,788.034812 | -1,798.110097 | -1,653.292315 |
gdb_62248 | OC(CCOC=O)C#C | 4.483 | 0.59774 | 0.56403 | 3.7641 | 72.82 | -0.2766 | 0.0072 | 0.2838 | 1,880.4584 | 0.132268 | -458.940237 | -458.930031 | -458.929086 | -458.977115 | 34.986 | -1,671.485683 | -1,680.190488 | -1,689.672777 | -1,558.230976 |
gdb_82256 | CC1C2CC2C=C1C#N | 3.03252 | 1.38059 | 1.05651 | 4.649 | 84.27 | -0.2478 | -0.0417 | 0.2062 | 1,141.1982 | 0.149056 | -364.83606 | -364.828079 | -364.827135 | -364.868465 | 30.878 | -1,867.194445 | -1,878.185265 | -1,888.261177 | -1,744.907374 |
gdb_84774 | NC1(CC=CC1O)C#N | 2.29432 | 1.53082 | 1.25433 | 3.8407 | 73.53 | -0.2661 | -0.0034 | 0.2627 | 1,061.7042 | 0.137192 | -418.021102 | -418.012644 | -418.011699 | -418.054215 | 32.216 | -1,698.029941 | -1,707.831632 | -1,717.31392 | -1,582.308497 |
gdb_100355 | CCC(CC)(CC=O)O | 1.85625 | 1.16388 | 0.8624 | 3.3486 | 82.69 | -0.2402 | -0.0173 | 0.2229 | 1,469.9238 | 0.201471 | -425.443738 | -425.432334 | -425.43139 | -425.480646 | 40.982 | -2,123.085085 | -2,136.370078 | -2,149.41097 | -1,969.992342 |
gdb_91672 | CC1CC2NC1C2C#N | 3.25992 | 1.24354 | 1.10316 | 5.6157 | 79.77 | -0.2543 | 0.0351 | 0.2894 | 1,159.5517 | 0.162082 | -382.064416 | -382.05663 | -382.055686 | -382.096565 | 30.571 | -1,861.543099 | -1,873.544209 | -1,884.213117 | -1,732.101798 |
gdb_39117 | C1C2OCC12N1CCC1 | 3.90745 | 1.16098 | 1.02581 | 2.2771 | 79.68 | -0.1968 | 0.0807 | 0.2775 | 1,214.2663 | 0.17149 | -403.067873 | -403.059864 | -403.05892 | -403.100906 | 30.907 | -1,875.640716 | -1,888.390444 | -1,899.652348 | -1,740.120735 |
gdb_43846 | C1CC12CC(=O)C(=O)N2 | 3.20719 | 1.31035 | 1.01182 | 5.9216 | 71.87 | -0.2355 | -0.063 | 0.1725 | 1,145.6735 | 0.124277 | -437.923578 | -437.915682 | -437.914738 | -437.957002 | 29.902 | -1,649.103692 | -1,658.36949 | -1,667.25941 | -1,540.314967 |
gdb_26184 | CC(C)c1nc(co1)N | 3.93702 | 0.97101 | 0.93934 | 1.3012 | 78.9 | -0.1965 | 0.0186 | 0.2151 | 1,356.077 | 0.159491 | -419.252117 | -419.242787 | -419.241842 | -419.286676 | 34.468 | -1,842.651313 | -1,853.682921 | -1,864.351202 | -1,714.466285 |
gdb_43059 | O=C1C2CC3C4C2C1N34 | 3.36506 | 1.85862 | 1.634 | 3.5255 | 70.87 | -0.2348 | -0.0261 | 0.2088 | 847.8079 | 0.12693 | -400.703978 | -400.697958 | -400.697014 | -400.734254 | 25.064 | -1,647.978569 | -1,658.422201 | -1,667.312121 | -1,537.470469 |
gdb_113062 | CCN1CC(CO)C1=O | 3.06565 | 0.99319 | 0.88699 | 4.4663 | 77.38 | -0.2506 | 0.0267 | 0.2772 | 1,402.0652 | 0.170809 | -440.30867 | -440.298971 | -440.298027 | -440.34418 | 34.49 | -1,890.067148 | -1,901.755758 | -1,913.017662 | -1,755.845483 |
gdb_88385 | CN1CC1C(C)(N)C#N | 2.17924 | 1.44097 | 1.13865 | 4.3661 | 79.53 | -0.231 | 0.0253 | 0.2563 | 1,180.039 | 0.169441 | -399.294714 | -399.28463 | -399.283686 | -399.329398 | 37.292 | -1,857.110375 | -1,868.557395 | -1,879.819299 | -1,722.266221 |
gdb_61780 | CC(OC=N)C(C)C#N | 2.35456 | 1.01403 | 0.94501 | 6.2109 | 78.53 | -0.273 | 0.0121 | 0.2851 | 1,375.1851 | 0.157038 | -419.226161 | -419.215825 | -419.214881 | -419.26233 | 35.978 | -1,826.363689 | -1,836.764024 | -1,847.432932 | -1,699.18895 |
gdb_92483 | CC1OC2COC1OC2 | 2.5759 | 1.71963 | 1.69377 | 1.0248 | 69.84 | -0.2501 | 0.0826 | 0.3327 | 944.007 | 0.161406 | -460.167377 | -460.159904 | -460.15896 | -460.199206 | 29.503 | -1,813.675458 | -1,825.87235 | -1,836.541258 | -1,683.881496 |
gdb_77213 | OC1C(OC1C#C)C#C | 3.78637 | 1.05976 | 0.89577 | 2.566 | 75.35 | -0.2524 | -0.0005 | 0.2519 | 1,254.8712 | 0.108846 | -420.520282 | -420.511115 | -420.51017 | -420.554621 | 33.214 | -1,544.978614 | -1,552.558922 | -1,560.855219 | -1,443.757647 |
gdb_5266 | c1c(nc[nH]1)CCO | 6.68968 | 1.0446 | 0.96243 | 3.7095 | 66.7 | -0.2197 | 0.0315 | 0.2512 | 1,177.527 | 0.132451 | -379.955648 | -379.947929 | -379.946985 | -379.988494 | 27.834 | -1,560.805018 | -1,570.181258 | -1,579.071805 | -1,454.043147 |
gdb_61242 | CC1CC1C(O)CC#N | 3.47186 | 0.84024 | 0.76419 | 5.3151 | 80.14 | -0.2776 | 0.0326 | 0.3102 | 1,532.4121 | 0.16929 | -403.151138 | -403.141039 | -403.140095 | -403.186774 | 36.356 | -1,927.890253 | -1,939.328487 | -1,950.590391 | -1,794.003678 |
gdb_109584 | CCC1C(C)C(C)C1O | 1.93811 | 1.41388 | 1.02445 | 1.4804 | 87.86 | -0.2483 | 0.056 | 0.3044 | 1,337.7087 | 0.227948 | -389.488441 | -389.477816 | -389.476872 | -389.523318 | 40.497 | -2,287.469853 | -2,303.021408 | -2,317.248292 | -2,119.987701 |
gdb_62591 | CC1(O)C2C3C2C(=O)C13 | 2.96616 | 1.61228 | 1.34369 | 2.4005 | 71.65 | -0.2355 | 0.0059 | 0.2414 | 978.9475 | 0.134684 | -421.795007 | -421.787228 | -421.786283 | -421.82679 | 30.99 | -1,717.028404 | -1,727.256801 | -1,736.739089 | -1,600.832562 |
gdb_7394 | CCOC(C)C(C)C | 3.2894 | 1.14056 | 0.90671 | 0.8998 | 82.72 | -0.2455 | 0.0845 | 0.33 | 1,392.2559 | 0.220442 | -351.415955 | -351.40513 | -351.404186 | -351.452005 | 38.894 | -2,145.832286 | -2,160.36916 | -2,174.003675 | -1,988.213321 |
gdb_87053 | CC1OC1(C#C)C1CO1 | 2.21334 | 1.46763 | 1.0849 | 2.7623 | 74.71 | -0.2598 | 0.0181 | 0.2779 | 1,163.8455 | 0.132413 | -421.746246 | -421.737118 | -421.736174 | -421.780231 | 33.448 | -1,686.430438 | -1,695.812325 | -1,705.295241 | -1,571.616371 |
gdb_37918 | C1C2C3CN=COC2C13 | 3.23895 | 1.76172 | 1.33112 | 2.2146 | 76.7 | -0.2409 | 0.0331 | 0.274 | 965.56 | 0.151351 | -401.902911 | -401.896385 | -401.895441 | -401.933803 | 26.774 | -1,772.468196 | -1,784.371415 | -1,794.447327 | -1,648.97568 |
gdb_26984 | c1coc(c1CC#N)N | 3.33382 | 1.28436 | 0.97051 | 2.4438 | 71.84 | -0.1951 | 0.0245 | 0.2196 | 1,146.592 | 0.113578 | -416.849487 | -416.841294 | -416.84035 | -416.882718 | 30.16 | -1,590.682604 | -1,598.873479 | -1,607.170403 | -1,488.406167 |
gdb_18774 | CC12C3C4C(CC14)N23 | 3.95463 | 2.44605 | 2.12835 | 1.6768 | 70.55 | -0.2226 | 0.0847 | 0.3073 | 725.1164 | 0.143663 | -326.645302 | -326.639233 | -326.638288 | -326.675017 | 25.136 | -1,651.340134 | -1,662.641571 | -1,672.124487 | -1,536.492182 |
gdb_114114 | CCC12CC(OC)C1O2 | 4.35801 | 0.89273 | 0.83496 | 2.6501 | 79.91 | -0.2437 | 0.0799 | 0.3236 | 1,483.2098 | 0.18028 | -424.182539 | -424.172908 | -424.171964 | -424.217376 | 35.191 | -1,959.522982 | -1,972.143443 | -1,983.998343 | -1,818.501629 |
gdb_8361 | CCOC12CC(C1)C2 | 5.20632 | 1.21135 | 1.18735 | 0.9951 | 76.27 | -0.2465 | 0.0969 | 0.3434 | 1,124.0716 | 0.177276 | -348.955376 | -348.947468 | -348.946524 | -348.9882 | 30.072 | -1,857.500059 | -1,870.313165 | -1,881.575696 | -1,724.598672 |
gdb_67172 | CC12C3NC1C(=O)OC23 | 3.0031 | 1.5613 | 1.50057 | 3.926 | 68.09 | -0.2392 | -0.0028 | 0.2365 | 948.1648 | 0.125984 | -437.877169 | -437.870168 | -437.869223 | -437.908489 | 27.47 | -1,619.981627 | -1,629.809045 | -1,638.698338 | -1,509.872623 |
gdb_115 | CC#CC#C | 160.02654 | 2.04896 | 2.04896 | 1.1881 | 54.54 | -0.242 | -0.0085 | 0.2335 | 576.5936 | 0.065688 | -192.762455 | -192.756657 | -192.755713 | -192.790147 | 19.382 | -958.52188 | -962.883695 | -967.625153 | -903.521344 |
gdb_38883 | C1C2OC3OCC2OC13 | 2.86368 | 2.20695 | 1.97962 | 1.7747 | 65.19 | -0.2414 | 0.088 | 0.3294 | 791.6805 | 0.140465 | -458.957331 | -458.951766 | -458.950822 | -458.986939 | 24.476 | -1,682.212322 | -1,693.829396 | -1,703.312312 | -1,564.395625 |
gdb_127847 | CN=c1cc[nH]nc1N | 2.68297 | 1.55526 | 0.99116 | 2.7125 | 85.18 | -0.1828 | -0.0118 | 0.1709 | 1,159.3074 | 0.13811 | -414.2054 | -414.197013 | -414.196069 | -414.238049 | 32.115 | -1,652.803485 | -1,662.649101 | -1,672.132017 | -1,536.430686 |
gdb_29902 | CN1C=CC(=C1)C1CN1 | 4.25804 | 0.99759 | 0.85708 | 3.8549 | 84.07 | -0.2045 | 0.0368 | 0.2413 | 1,372.8192 | 0.161214 | -382.074619 | -382.066003 | -382.065059 | -382.109091 | 31.66 | -1,867.945573 | -1,879.425851 | -1,890.094759 | -1,739.961975 |
gdb_42991 | O=C1N2CC2CC11CO1 | 2.91711 | 1.71129 | 1.27303 | 4.6826 | 68.52 | -0.2512 | -0.0298 | 0.2214 | 977.8696 | 0.124807 | -437.863362 | -437.8561 | -437.855156 | -437.895422 | 27.923 | -1,611.31761 | -1,620.981249 | -1,629.871169 | -1,501.672963 |
gdb_18613 | CN1C2C=CC(O)C12 | 2.89796 | 2.37083 | 1.84357 | 2.3847 | 68.69 | -0.2209 | -0.0025 | 0.2185 | 795.0234 | 0.142555 | -363.823931 | -363.816526 | -363.815582 | -363.855112 | 28.534 | -1,626.755587 | -1,637.218044 | -1,646.701588 | -1,512.571539 |
gdb_95987 | CC1OCOC1C(C)=O | 2.33738 | 1.55979 | 1.19388 | 3.1966 | 71.59 | -0.2386 | -0.0214 | 0.2171 | 1,115.7384 | 0.157355 | -460.180768 | -460.171318 | -460.170374 | -460.215619 | 33.44 | -1,822.078431 | -1,833.034738 | -1,843.703646 | -1,694.180801 |
gdb_36787 | C#CCCCCC1CO1 | 7.96627 | 0.46714 | 0.45884 | 1.7262 | 86.13 | -0.2589 | 0.0571 | 0.316 | 2,338.4566 | 0.180139 | -387.038773 | -387.02852 | -387.027576 | -387.075367 | 36.497 | -2,005.984376 | -2,018.215154 | -2,030.070054 | -1,866.32158 |
gdb_60262 | CC(C)CC1OCC=C1 | 3.68335 | 0.91541 | 0.78038 | 1.5247 | 88.43 | -0.2304 | 0.0175 | 0.2479 | 1,544.7958 | 0.204825 | -388.302982 | -388.293123 | -388.292179 | -388.338588 | 36.446 | -2,171.435281 | -2,185.690403 | -2,198.731295 | -2,017.781545 |
gdb_115569 | CCC1COC1(C)C=O | 2.67911 | 1.0817 | 1.00779 | 3.7465 | 79.34 | -0.2376 | -0.0233 | 0.2143 | 1,329.009 | 0.179574 | -424.222392 | -424.212268 | -424.211324 | -424.257914 | 36.247 | -1,984.531098 | -1,996.842197 | -2,008.697097 | -1,843.939589 |
gdb_132486 | Cc1cc(ccc1F)N | 3.04373 | 1.29692 | 0.91539 | 2.4482 | 80.65 | -0.1957 | 0.0016 | 0.1974 | 1,220.741 | 0.136218 | -426.049219 | -426.040821 | -426.039876 | -426.082116 | 32.124 | -1,767.717953 | -1,777.557922 | -1,787.04021 | -1,652.256297 |
gdb_108796 | CC1C=C(CO)CC1=O | 3.16472 | 1.04045 | 0.82033 | 3.2713 | 78.58 | -0.2371 | -0.0141 | 0.223 | 1,393.89 | 0.157524 | -423.057704 | -423.048224 | -423.04728 | -423.092559 | 34.266 | -1,881.530516 | -1,892.468625 | -1,903.137533 | -1,753.89142 |
gdb_42378 | C#CC#CCC(=O)C#N | 8.56032 | 0.5908 | 0.55451 | 3.0199 | 83.38 | -0.2635 | -0.0976 | 0.1659 | 1,811.6792 | 0.074018 | -398.307119 | -398.297994 | -398.29705 | -398.342172 | 31.068 | -1,399.631214 | -1,404.57222 | -1,411.090156 | -1,318.862648 |
gdb_133501 | CC(C(N)=O)C(F)(F)F | 2.38772 | 1.37935 | 1.08188 | 2.3447 | 54.39 | -0.2613 | 0.0141 | 0.2754 | 1,093.7121 | 0.107948 | -585.497917 | -585.488714 | -585.48777 | -585.532711 | 32.978 | -1,446.132769 | -1,453.688604 | -1,461.985528 | -1,344.638835 |
gdb_1913 | CC12CC1C(O)C2 | 5.72782 | 2.06265 | 1.8091 | 1.4534 | 64.36 | -0.2448 | 0.078 | 0.3228 | 752.6671 | 0.148174 | -309.691584 | -309.684513 | -309.683569 | -309.722094 | 27.24 | -1,596.158875 | -1,606.830921 | -1,616.315092 | -1,484.303514 |
gdb_77558 | CC1(O)C2CC2(O)C1O | 2.33948 | 1.44927 | 1.31638 | 2.3321 | 71.31 | -0.238 | 0.0691 | 0.3071 | 1,083.3423 | 0.156342 | -460.12514 | -460.115696 | -460.114751 | -460.158432 | 36.613 | -1,787.17136 | -1,798.131432 | -1,808.799713 | -1,658.295444 |
gdb_5764 | c1c(ocn1)N2CC2 | 6.31181 | 1.54117 | 1.37114 | 2.7384 | 64.54 | -0.2319 | 0.0021 | 0.234 | 879.5938 | 0.108991 | -378.713958 | -378.70754 | -378.706595 | -378.74525 | 23.638 | -1,409.484988 | -1,417.900511 | -1,425.604439 | -1,315.118929 |
gdb_74919 | CC1=CC2OC3C(O2)C13 | 3.23577 | 1.69527 | 1.51147 | 1.7866 | 71.73 | -0.2311 | 0.0116 | 0.2428 | 931.5146 | 0.137708 | -421.821658 | -421.814986 | -421.814042 | -421.852479 | 27.52 | -1,733.752146 | -1,744.675195 | -1,754.158111 | -1,616.952641 |
gdb_62605 | CC1(O)C2C3C4C3C1C24 | 3.40326 | 1.70744 | 1.50824 | 1.3282 | 76.97 | -0.2348 | 0.0732 | 0.308 | 935.8255 | 0.159476 | -385.814652 | -385.80741 | -385.806466 | -385.845638 | 30.54 | -1,865.689051 | -1,878.032153 | -1,888.701061 | -1,735.878147 |
gdb_88856 | OC1CC1C1COC=N1 | 3.47612 | 1.22284 | 1.0586 | 3.0505 | 71.92 | -0.2245 | 0.0039 | 0.2284 | 1,149.0985 | 0.149255 | -439.076552 | -439.068672 | -439.067728 | -439.109617 | 29.892 | -1,744.753634 | -1,755.806578 | -1,765.88249 | -1,622.368671 |
gdb_126495 | CCc1c(=O)nnon1 | 2.76153 | 1.49393 | 0.98106 | 2.7014 | 67.58 | -0.2636 | -0.1105 | 0.1531 | 1,131.2326 | 0.097895 | -469.927653 | -469.91937 | -469.918426 | -469.961571 | 29.373 | -1,354.452449 | -1,361.69704 | -1,369.400968 | -1,258.728461 |
gdb_111570 | OCC1C2CC3C2CC13 | 3.12443 | 1.40557 | 1.19139 | 1.289 | 81.73 | -0.2605 | 0.0795 | 0.34 | 1,110.8387 | 0.18536 | -387.047759 | -387.040271 | -387.039327 | -387.079657 | 30.702 | -2,011.623172 | -2,025.589012 | -2,037.443912 | -1,869.013594 |
gdb_49763 | O=CN1C=NC2CCC12 | 3.62365 | 1.3251 | 1.07362 | 3.7063 | 75.54 | -0.2414 | -0.0234 | 0.218 | 1,108.0995 | 0.138236 | -418.034806 | -418.027363 | -418.026419 | -418.067352 | 27.857 | -1,706.629325 | -1,717.067937 | -1,726.550853 | -1,590.552082 |
gdb_83206 | CC1C2CCC(C#N)N12 | 2.53436 | 1.54174 | 1.26756 | 4.3607 | 78.48 | -0.2423 | 0.0272 | 0.2695 | 1,067.0142 | 0.161099 | -382.067792 | -382.059501 | -382.058557 | -382.100675 | 31.468 | -1,863.661569 | -1,875.345787 | -1,886.014695 | -1,734.68086 |
gdb_133629 | C1C(CO1)CC(F)(F)F | 3.66682 | 0.89443 | 0.84904 | 1.4845 | 57.36 | -0.2529 | 0.0729 | 0.3258 | 1,323.3573 | 0.120706 | -569.376092 | -569.367636 | -569.366692 | -569.410741 | 29.804 | -1,518.290656 | -1,527.204421 | -1,536.094341 | -1,410.32836 |
gdb_103177 | CCC1(O)C(C)CC1C | 1.81419 | 1.46809 | 1.11483 | 1.286 | 88.61 | -0.2468 | 0.0719 | 0.3187 | 1,308.0419 | 0.226834 | -389.494787 | -389.484004 | -389.48306 | -389.529618 | 41.311 | -2,291.452025 | -2,306.904434 | -2,321.131318 | -2,123.941007 |
gdb_74394 | CC1=CC2(C)CC(C1)O2 | 2.88185 | 1.47892 | 1.16511 | 1.6549 | 84.28 | -0.2259 | 0.0149 | 0.2408 | 1,149.8803 | 0.182549 | -387.096116 | -387.087744 | -387.0868 | -387.128369 | 33.684 | -2,041.967624 | -2,055.378747 | -2,067.233647 | -1,899.580812 |
gdb_85326 | CN1CC(=O)C2CCC12 | 2.35053 | 1.73568 | 1.14454 | 2.9114 | 79.01 | -0.2139 | -0.0193 | 0.1945 | 1,110.051 | 0.171725 | -403.15361 | -403.145401 | -403.144457 | -403.186457 | 31.661 | -1,929.441455 | -1,942.065681 | -1,953.327585 | -1,793.804758 |
gdb_9912 | CCCOC1(CC1)C | 4.50712 | 0.96283 | 0.90133 | 0.9513 | 79.34 | -0.2429 | 0.0897 | 0.3327 | 1,411.651 | 0.198057 | -350.193362 | -350.183628 | -350.182684 | -350.228248 | 35.519 | -2,006.495796 | -2,019.940176 | -2,032.388699 | -1,861.517371 |
gdb_17530 | CC1C2N1CC21CC1 | 4.9665 | 1.42872 | 1.30199 | 1.4729 | 76.45 | -0.2227 | 0.0804 | 0.3031 | 1,017.6413 | 0.165663 | -327.868184 | -327.86064 | -327.859695 | -327.89962 | 29.604 | -1,790.857975 | -1,803.010942 | -1,813.67985 | -1,663.719004 |
gdb_95201 | CC1C2CC2CCC1O | 2.122 | 1.76158 | 1.28519 | 1.4857 | 84.37 | -0.2541 | 0.0636 | 0.3176 | 1,118.0842 | 0.20777 | -388.296906 | -388.288143 | -388.287199 | -388.32957 | 35.309 | -2,167.622536 | -2,182.565408 | -2,195.6063 | -2,012.122669 |
gdb_127191 | CN1C(=O)NN=NC1=N | 2.41209 | 2.0466 | 1.11488 | 0.7709 | 67.81 | -0.2645 | -0.0806 | 0.1839 | 998.1545 | 0.1026 | -466.196418 | -466.188639 | -466.187695 | -466.229216 | 28.045 | -1,362.229795 | -1,369.790024 | -1,377.493952 | -1,265.442807 |
gdb_79200 | CC1C2C3CC(O3)C12O | 2.37166 | 1.94664 | 1.40441 | 0.8978 | 74.65 | -0.2376 | 0.0775 | 0.315 | 988.1786 | 0.159691 | -422.96827 | -422.960475 | -422.95953 | -423.000064 | 31.411 | -1,825.409876 | -1,837.405338 | -1,848.073618 | -1,695.849975 |
gdb_50381 | O=CC1OC2COCC12 | 2.99857 | 1.36777 | 1.22559 | 3.487 | 68.01 | -0.2534 | -0.0336 | 0.2198 | 1,055.1858 | 0.136281 | -458.942569 | -458.934874 | -458.93393 | -458.97567 | 28.13 | -1,672.949034 | -1,683.229514 | -1,692.71243 | -1,557.324226 |
gdb_15078 | OCC(C=O)C1CO1 | 3.11559 | 1.55515 | 1.15969 | 3.3343 | 60.9 | -0.2513 | -0.024 | 0.2272 | 1,018.9517 | 0.127933 | -420.846948 | -420.838298 | -420.837354 | -420.880851 | 29.797 | -1,516.794047 | -1,525.586076 | -1,534.476623 | -1,410.799619 |
gdb_49217 | O=CC1=CCC(C1)C#C | 3.91783 | 0.93712 | 0.78279 | 3.1573 | 83.67 | -0.2523 | -0.0595 | 0.1928 | 1,403.2455 | 0.135007 | -384.685712 | -384.677182 | -384.676238 | -384.71929 | 31.628 | -1,785.12066 | -1,794.878425 | -1,804.361341 | -1,670.307221 |
gdb_12650 | CC1CNC(=O)C1=O | 3.328 | 1.97885 | 1.29727 | 5.7011 | 62.21 | -0.2332 | -0.0619 | 0.1713 | 906.8194 | 0.119496 | -399.857415 | -399.849844 | -399.848899 | -399.889609 | 27.359 | -1,511.433865 | -1,520.014423 | -1,528.311347 | -1,411.000422 |
gdb_65725 | CC1(CC=O)CC2OC12 | 3.97008 | 0.98424 | 0.9293 | 2.2348 | 75.33 | -0.2518 | -0.0256 | 0.2262 | 1,287.1093 | 0.156651 | -422.995171 | -422.986266 | -422.985322 | -423.029229 | 33.067 | -1,842.290495 | -1,853.589422 | -1,864.25833 | -1,714.151275 |
gdb_133036 | CCc1cnc(nc1)F | 4.71214 | 0.97146 | 0.86632 | 4.0485 | 73.17 | -0.2632 | -0.05 | 0.2132 | 1,306.8447 | 0.125287 | -442.101657 | -442.093839 | -442.092895 | -442.134966 | 28.544 | -1,652.019099 | -1,661.333843 | -1,670.223763 | -1,543.193351 |
gdb_48325 | O=CC1(C=O)C2CN1C2 | 2.19671 | 1.93523 | 1.22331 | 3.1039 | 70.39 | -0.255 | -0.0716 | 0.1834 | 1,007.0306 | 0.122595 | -437.797907 | -437.789934 | -437.78899 | -437.831008 | 29.126 | -1,570.244009 | -1,579.461488 | -1,588.351408 | -1,461.252598 |
gdb_130213 | C1CC1c2c(n[nH]n2)N | 3.09036 | 1.31212 | 0.99171 | 1.3801 | 75.44 | -0.2087 | 0.008 | 0.2167 | 1,184.3058 | 0.138719 | -414.181118 | -414.172907 | -414.171963 | -414.214809 | 30.601 | -1,637.566312 | -1,647.522369 | -1,657.005285 | -1,521.847377 |
gdb_119384 | COCC12CC(N1)C2O | 3.28674 | 1.0367 | 0.91926 | 1.9548 | 76.73 | -0.2457 | 0.08 | 0.3256 | 1,347.3535 | 0.170867 | -440.201434 | -440.192622 | -440.191678 | -440.235488 | 33.058 | -1,822.775593 | -1,835.020804 | -1,846.282708 | -1,687.640275 |
gdb_29634 | Cn1c(cncc1=O)N | 2.35378 | 1.95987 | 1.07806 | 5.7656 | 77.42 | -0.2039 | -0.0403 | 0.1636 | 1,055.9996 | 0.126236 | -434.124773 | -434.116834 | -434.115889 | -434.156952 | 30.451 | -1,614.480256 | -1,623.718443 | -1,632.607736 | -1,504.550091 |
gdb_109863 | CC1C2OC2(C)C1CO | 2.30639 | 1.43749 | 1.04158 | 1.0259 | 78.46 | -0.2435 | 0.0736 | 0.3171 | 1,226.6454 | 0.180408 | -424.19277 | -424.183012 | -424.182068 | -424.227003 | 36.366 | -1,965.943026 | -1,978.483794 | -1,990.338694 | -1,824.542658 |
gdb_90458 | CC1OC2C(O1)C2(C)O | 3.67094 | 1.18712 | 1.15448 | 1.1603 | 71.18 | -0.2333 | 0.0717 | 0.305 | 1,154.1881 | 0.156985 | -460.14183 | -460.132837 | -460.131893 | -460.175191 | 34.1 | -1,797.644485 | -1,808.887564 | -1,819.556472 | -1,668.811867 |
gdb_117276 | CCOC(=O)CC#CC | 3.03553 | 0.76281 | 0.64807 | 2.0346 | 80.99 | -0.2437 | 0.0152 | 0.2589 | 1,782.7733 | 0.155884 | -423.043368 | -423.032387 | -423.031443 | -423.083367 | 36.422 | -1,872.534547 | -1,882.530765 | -1,893.199673 | -1,748.123357 |
gdb_10416 | COC1(COC1)C#C | 2.67543 | 1.97842 | 1.4156 | 2.0627 | 66.49 | -0.2543 | 0.0244 | 0.2787 | 921.0852 | 0.127913 | -383.66332 | -383.654906 | -383.653961 | -383.696443 | 30.019 | -1,538.241677 | -1,547.182425 | -1,556.072345 | -1,432.013816 |
gdb_120743 | COCC1CC1C(C)C | 3.04192 | 0.7619 | 0.68277 | 0.9862 | 90.9 | -0.2484 | 0.0834 | 0.3318 | 1,805.1882 | 0.22676 | -389.473674 | -389.46253 | -389.461586 | -389.510532 | 40.305 | -2,278.203427 | -2,293.429306 | -2,307.65619 | -2,111.964371 |
gdb_47246 | N=C1NC=CCCC1=O | 2.38436 | 1.72287 | 1.11776 | 4.8373 | 78.98 | -0.2183 | -0.0443 | 0.1741 | 1,082.0494 | 0.137969 | -418.031845 | -418.02382 | -418.022876 | -418.064724 | 30.409 | -1,704.771271 | -1,714.844673 | -1,724.327589 | -1,588.902989 |
gdb_130634 | c1c2c(on1)CCC2=O | 3.21518 | 1.61879 | 1.09116 | 2.5631 | 68.98 | -0.2533 | -0.0399 | 0.2134 | 1,016.2032 | 0.103028 | -436.70923 | -436.70257 | -436.701626 | -436.740662 | 25.198 | -1,514.941013 | -1,523.205306 | -1,530.909234 | -1,418.273251 |
gdb_63758 | CC1(C)CC2C(C#C)C12 | 2.87304 | 1.3518 | 1.12915 | 0.8079 | 88.71 | -0.2423 | 0.0488 | 0.2912 | 1,175.6924 | 0.18089 | -349.898857 | -349.889753 | -349.888809 | -349.931828 | 36.231 | -2,054.861679 | -2,067.814092 | -2,079.668992 | -1,913.181442 |
gdb_19200 | C1CC2C=CC1C=C2 | 2.72159 | 2.64911 | 2.63345 | 0.3475 | 74.37 | -0.2264 | 0.0126 | 0.239 | 724.0728 | 0.158102 | -310.68355 | -310.677678 | -310.676734 | -310.712937 | 25.5 | -1,823.94527 | -1,836.259506 | -1,846.336046 | -1,702.514121 |
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