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_62550 | CC1(O)C(CC1=O)C=O | 2.69131 | 1.23355 | 1.04245 | 1.3995 | 70.42 | -0.2474 | -0.0423 | 0.2051 | 1,175.9906 | 0.131885 | -458.975208 | -458.965648 | -458.964704 | -459.010358 | 34.062 | -1,693.4303 | -1,702.540476 | -1,712.023392 | -1,579.091258 |
gdb_95094 | CC1CCN2CC12C#C | 2.37407 | 1.58755 | 1.16983 | 1.8104 | 85.23 | -0.2325 | 0.0393 | 0.2717 | 1,131.1335 | 0.171079 | -365.968704 | -365.96013 | -365.959186 | -366.001415 | 33.91 | -1,950.087129 | -1,962.482942 | -1,973.744846 | -1,814.621114 |
gdb_22324 | CC1=CC(=NO)C(=O)C1 | 3.44171 | 1.16612 | 0.88044 | 2.9199 | 81.62 | -0.2285 | -0.0655 | 0.163 | 1,271.568 | 0.122918 | -437.881379 | -437.87286 | -437.871916 | -437.914595 | 31.531 | -1,622.62344 | -1,631.4983 | -1,640.38822 | -1,513.704193 |
gdb_129171 | N=C1NC2=C(NN=C2)O1 | 5.40052 | 1.34239 | 1.07552 | 0.8206 | 67.04 | -0.1988 | 0.0174 | 0.2162 | 1,014.3739 | 0.092529 | -448.932748 | -448.925922 | -448.924978 | -448.963972 | 26.061 | -1,345.721288 | -1,352.991608 | -1,360.10254 | -1,254.940189 |
gdb_47015 | O=C1CCC2CCC2=C1 | 3.42135 | 1.31479 | 1.00397 | 4.1205 | 84.46 | -0.2301 | -0.0411 | 0.189 | 1,179.9375 | 0.161304 | -385.920515 | -385.912971 | -385.912027 | -385.952549 | 29.989 | -1,932.119036 | -1,944.272631 | -1,954.941539 | -1,802.965761 |
gdb_88880 | OC1CC1C1COCO1 | 3.45707 | 1.17352 | 1.02076 | 2.1636 | 70.75 | -0.2313 | 0.0805 | 0.3118 | 1,194.7496 | 0.160099 | -460.135942 | -460.127628 | -460.126684 | -460.169572 | 31.236 | -1,793.949712 | -1,805.618869 | -1,816.287777 | -1,665.285894 |
gdb_28962 | Cc1ccncc1C#N | 2.89625 | 1.5266 | 1.00586 | 3.9099 | 81.27 | -0.2746 | -0.063 | 0.2116 | 1,108.6914 | 0.114651 | -379.754796 | -379.747035 | -379.746091 | -379.787585 | 28.186 | -1,667.939002 | -1,676.401589 | -1,684.698513 | -1,565.64123 |
gdb_122123 | COCCC(CO)C=O | 3.10066 | 0.70125 | 0.59869 | 2.934 | 77.06 | -0.2465 | -0.0186 | 0.228 | 1,864.5402 | 0.178685 | -461.351238 | -461.339961 | -461.339017 | -461.38922 | 37.925 | -1,928.70727 | -1,940.294224 | -1,952.149124 | -1,789.403409 |
gdb_14909 | N#CC1OCCC=C1 | 4.54293 | 1.55721 | 1.26776 | 4.9495 | 67.21 | -0.2725 | -0.0067 | 0.2658 | 937.089 | 0.120258 | -362.673539 | -362.66657 | -362.665625 | -362.704947 | 25.933 | -1,532.725873 | -1,541.684819 | -1,549.981743 | -1,432.055232 |
gdb_61537 | CC(CC1(C)CO1)C=O | 2.37387 | 1.13572 | 0.99122 | 3.959 | 79.02 | -0.2423 | -0.0143 | 0.2281 | 1,332.4235 | 0.178887 | -424.223503 | -424.213145 | -424.2122 | -424.25994 | 37.052 | -1,985.22826 | -1,997.392522 | -2,009.246795 | -1,845.210922 |
gdb_122958 | CCCCCC(C)CC | 5.0111 | 0.45602 | 0.43536 | 0.0448 | 101.26 | -0.2916 | 0.0855 | 0.3771 | 2,701.026 | 0.273149 | -354.781619 | -354.769076 | -354.768131 | -354.820877 | 44.716 | -2,607.432299 | -2,625.335131 | -2,641.933372 | -2,416.213364 |
gdb_60182 | CC(C)CC1OC1C#C | 3.04233 | 0.87863 | 0.74125 | 1.5742 | 85.78 | -0.2593 | 0.0209 | 0.2802 | 1,590.0875 | 0.17922 | -387.042602 | -387.032304 | -387.03136 | -387.078574 | 37.723 | -2,008.387108 | -2,020.589648 | -2,032.444548 | -1,868.334001 |
gdb_865 | Cc1ccc([nH]1)O | 6.51354 | 2.06991 | 1.58627 | 0.8444 | 60.4 | -0.1738 | 0.0626 | 0.2364 | 755.0624 | 0.113974 | -324.615795 | -324.608802 | -324.607858 | -324.646355 | 25.805 | -1,400.339044 | -1,408.39375 | -1,416.098933 | -1,308.263394 |
gdb_101398 | CC(CO)C1OCC1=O | 3.21562 | 0.96759 | 0.88473 | 2.242 | 72.28 | -0.2573 | -0.0324 | 0.225 | 1,360.6772 | 0.156435 | -460.152049 | -460.14226 | -460.141316 | -460.187347 | 34.731 | -1,804.057 | -1,814.800581 | -1,825.469489 | -1,676.439867 |
gdb_23873 | OC(C#C)C(F)(F)F | 3.04852 | 1.74823 | 1.41129 | 1.7209 | 45.21 | -0.2895 | 0.013 | 0.3025 | 841.7778 | 0.066377 | -528.863071 | -528.85523 | -528.854286 | -528.89565 | 27.695 | -1,100.898652 | -1,105.754944 | -1,111.680512 | -1,027.506454 |
gdb_61854 | CN(CC=O)C1COC1 | 4.75754 | 0.7379 | 0.72208 | 1.0052 | 76.28 | -0.2284 | -0.031 | 0.1975 | 1,585.6152 | 0.168762 | -440.242651 | -440.232897 | -440.231953 | -440.278846 | 34.01 | -1,848.639631 | -1,860.293729 | -1,871.555633 | -1,714.84781 |
gdb_114971 | COC1CN=C2OCC12 | 3.02165 | 1.41915 | 1.14376 | 4.004 | 72.59 | -0.246 | 0.0178 | 0.2638 | 1,105.0343 | 0.148309 | -439.043175 | -439.035195 | -439.034251 | -439.075965 | 29.849 | -1,723.809266 | -1,734.799459 | -1,744.875371 | -1,601.251738 |
gdb_110446 | CCC1C2C3C(C2C)N13 | 3.4987 | 1.17185 | 1.05661 | 1.6362 | 85.41 | -0.2318 | 0.088 | 0.3197 | 1,267.7606 | 0.194638 | -367.153009 | -367.144394 | -367.14345 | -367.186124 | 33.673 | -2,065.397555 | -2,079.544746 | -2,091.992642 | -1,916.814092 |
gdb_101583 | CCC(C)OC(=O)NC | 2.77293 | 0.89784 | 0.76673 | 2.2935 | 80.69 | -0.2482 | 0.0682 | 0.3164 | 1,615.7042 | 0.191826 | -441.545387 | -441.534028 | -441.533083 | -441.583131 | 39.23 | -2,038.266576 | -2,050.690627 | -2,063.137895 | -1,892.075804 |
gdb_116075 | CCC1CCOC(=O)N1 | 2.66176 | 1.21424 | 0.88107 | 5.4628 | 76.3 | -0.2482 | 0.0544 | 0.3027 | 1,336.7683 | 0.172478 | -440.346136 | -440.337186 | -440.336242 | -440.380385 | 33.157 | -1,913.5774 | -1,925.736015 | -1,936.997919 | -1,778.564446 |
gdb_41364 | C1OC2C3OCC12CO3 | 2.91403 | 1.90197 | 1.7165 | 2.6377 | 66.21 | -0.2548 | 0.052 | 0.3068 | 856.8353 | 0.138947 | -458.895329 | -458.88911 | -458.888166 | -458.925652 | 25.918 | -1,643.305509 | -1,654.512192 | -1,663.995108 | -1,525.937481 |
gdb_36562 | C#CC(CCC#N)C#N | 2.72017 | 0.86561 | 0.68504 | 4.0022 | 76.05 | -0.3004 | -0.0082 | 0.2922 | 1,539.7297 | 0.110903 | -379.660489 | -379.651059 | -379.650115 | -379.695703 | 32.676 | -1,608.760511 | -1,616.175785 | -1,624.472709 | -1,507.984448 |
gdb_36874 | C1CC1OC1=NCCC1 | 4.81706 | 0.91029 | 0.82025 | 0.9166 | 81.52 | -0.2392 | 0.0374 | 0.2766 | 1,456.8701 | 0.172026 | -403.153822 | -403.145308 | -403.144364 | -403.188007 | 31.727 | -1,929.574487 | -1,942.007323 | -1,953.269227 | -1,794.777396 |
gdb_123061 | C1CC(C1)OCCCO | 6.59335 | 0.51788 | 0.49975 | 2.2575 | 83.95 | -0.2442 | 0.0783 | 0.3224 | 2,231.8293 | 0.204602 | -425.402399 | -425.391974 | -425.39103 | -425.43935 | 36.96 | -2,097.144491 | -2,111.043815 | -2,124.084707 | -1,944.07873 |
gdb_33746 | C#CC12CC(C1)C21CC1 | 2.35969 | 1.65471 | 1.2622 | 0.5533 | 87.65 | -0.2561 | 0.0412 | 0.2973 | 1,077.3612 | 0.158899 | -348.653476 | -348.64553 | -348.644586 | -348.685583 | 32.25 | -1,901.225513 | -1,913.127476 | -1,923.796384 | -1,772.37407 |
gdb_91940 | CC1CC2OC2C1(C)O | 2.09046 | 1.73431 | 1.30697 | 1.919 | 76.83 | -0.254 | 0.0657 | 0.3196 | 1,089.4284 | 0.181403 | -424.221756 | -424.212687 | -424.211743 | -424.255093 | 35.551 | -1,984.132002 | -1,997.105123 | -2,008.960023 | -1,842.169386 |
gdb_36937 | C(C1CO1)C1CCCO1 | 4.61472 | 0.81755 | 0.7613 | 1.8965 | 79.23 | -0.2505 | 0.0811 | 0.3316 | 1,552.3906 | 0.183275 | -424.211848 | -424.202896 | -424.201952 | -424.247408 | 32.318 | -1,977.914643 | -1,990.961183 | -2,002.816083 | -1,837.34698 |
gdb_124571 | CC(C)Cc1n[nH]nn1 | 4.14224 | 0.91081 | 0.8688 | 1.9156 | 76.72 | -0.2835 | -0.0241 | 0.2594 | 1,404.0076 | 0.160043 | -415.38997 | -415.38097 | -415.380025 | -415.425153 | 32.289 | -1,768.280201 | -1,779.51826 | -1,790.186541 | -1,640.126548 |
gdb_108231 | CCC12OCC1(C)C2C | 2.10152 | 1.454 | 1.13027 | 1.7414 | 86.46 | -0.2194 | 0.0788 | 0.2982 | 1,254.0084 | 0.203754 | -388.264612 | -388.254446 | -388.253502 | -388.29936 | 37.934 | -2,147.357761 | -2,161.420238 | -2,174.46113 | -1,993.165622 |
gdb_60498 | CC(O)COCCC=O | 5.89317 | 0.4862 | 0.4643 | 1.7044 | 77.76 | -0.2559 | -0.0278 | 0.2281 | 2,294.8982 | 0.178227 | -461.359784 | -461.348558 | -461.347613 | -461.39818 | 38.069 | -1,934.069962 | -1,945.688918 | -1,957.543191 | -1,795.02589 |
gdb_82495 | CC1C2CC3(C)CN2C13 | 2.5922 | 1.71595 | 1.39729 | 1.6585 | 85.07 | -0.2215 | 0.0774 | 0.2989 | 1,055.017 | 0.196066 | -367.170844 | -367.162926 | -367.161982 | -367.202681 | 32.545 | -2,076.589178 | -2,091.173743 | -2,103.621639 | -1,927.203758 |
gdb_89285 | CC1CC2(C)NC(=O)C12 | 2.18783 | 1.76291 | 1.15884 | 3.7905 | 79.27 | -0.2385 | 0.0285 | 0.2671 | 1,123.9143 | 0.170619 | -403.170154 | -403.161365 | -403.160421 | -403.203264 | 33.954 | -1,939.822964 | -1,952.083235 | -1,963.345139 | -1,804.351301 |
gdb_72912 | OC12CCC1C1CN1C2 | 2.65395 | 1.76093 | 1.39799 | 1.9818 | 76.64 | -0.2239 | 0.0708 | 0.2947 | 996.2314 | 0.172596 | -403.111747 | -403.104104 | -403.10316 | -403.143468 | 31.328 | -1,903.172046 | -1,916.151442 | -1,927.413346 | -1,766.828773 |
gdb_49003 | O=CC12CC(=O)C1CN2 | 2.51264 | 1.5449 | 1.1317 | 2.9579 | 70.03 | -0.246 | -0.0462 | 0.1998 | 1,066.0275 | 0.123254 | -437.868973 | -437.861024 | -437.86008 | -437.90193 | 29.511 | -1,614.838563 | -1,624.071103 | -1,632.961023 | -1,505.756791 |
gdb_48540 | O=CC12C3CC1CN2C3 | 2.79917 | 1.54653 | 1.50511 | 2.7753 | 75.79 | -0.2209 | -0.0351 | 0.1858 | 978.9737 | 0.148643 | -401.892163 | -401.884797 | -401.883853 | -401.924416 | 28.48 | -1,765.72373 | -1,777.09984 | -1,787.175752 | -1,643.085253 |
gdb_81998 | CC1C2NC2C1(O)C#N | 2.51399 | 1.46878 | 1.3074 | 5.1667 | 72.32 | -0.2633 | 0.0157 | 0.279 | 1,047.7651 | 0.135637 | -417.972489 | -417.964103 | -417.963159 | -418.005212 | 31.994 | -1,667.524846 | -1,677.371718 | -1,686.854634 | -1,551.558673 |
gdb_115648 | COC1CCC11CCO1 | 2.60671 | 1.31224 | 1.04153 | 1.4778 | 79.26 | -0.237 | 0.0708 | 0.3078 | 1,245.9022 | 0.18189 | -424.190054 | -424.180961 | -424.180017 | -424.224379 | 33.55 | -1,964.238712 | -1,977.196773 | -1,989.051673 | -1,822.896075 |
gdb_104432 | COC1(C)COCC=C1 | 3.07576 | 1.22444 | 1.10721 | 1.5327 | 80.96 | -0.2445 | 0.0166 | 0.2611 | 1,210.8239 | 0.181733 | -424.218171 | -424.208962 | -424.208018 | -424.251801 | 35.017 | -1,981.882382 | -1,994.767652 | -2,006.622552 | -1,840.103627 |
gdb_1344 | CC1(CN=CO1)C | 4.3186 | 2.40191 | 2.35399 | 1.9532 | 60.01 | -0.2445 | 0.0284 | 0.2729 | 675.5047 | 0.136875 | -325.805017 | -325.798027 | -325.797083 | -325.835879 | 25.922 | -1,518.734932 | -1,528.568626 | -1,537.459801 | -1,413.477828 |
gdb_62783 | CC1(O)C2NC(C#N)C12 | 2.96769 | 1.30767 | 1.12202 | 4.6044 | 72.44 | -0.2329 | 0.0115 | 0.2443 | 1,108.963 | 0.135187 | -417.9604 | -417.951884 | -417.95094 | -417.993223 | 32.561 | -1,659.93889 | -1,669.704185 | -1,679.187101 | -1,544.035468 |
gdb_43728 | C1CC2(CC(=O)C2)C=C1 | 4.36656 | 1.04531 | 0.99854 | 2.9586 | 81.87 | -0.2329 | -0.0175 | 0.2154 | 1,234.345 | 0.159287 | -385.912762 | -385.904797 | -385.903853 | -385.945855 | 31.095 | -1,927.253959 | -1,939.143372 | -1,949.81228 | -1,798.765216 |
gdb_47442 | O=C1NCCC1C1CN1 | 2.73527 | 1.34298 | 0.99805 | 3.2759 | 75.53 | -0.2351 | 0.0268 | 0.2619 | 1,202.1994 | 0.162041 | -419.224341 | -419.216007 | -419.215062 | -419.258087 | 30.982 | -1,825.221623 | -1,836.87823 | -1,847.546511 | -1,696.52643 |
gdb_133189 | CC1=NC(F)=NNC1=N | 3.09912 | 1.43609 | 0.98722 | 1.9093 | 69.49 | -0.2275 | -0.0756 | 0.1519 | 1,097.3177 | 0.101123 | -474.164708 | -474.157064 | -474.15612 | -474.197036 | 28.571 | -1,394.375826 | -1,402.021396 | -1,409.725324 | -1,297.68924 |
gdb_84465 | CN1C=NC2(CC12)C#C | 3.81876 | 1.1876 | 1.10631 | 3.7292 | 81.8 | -0.2143 | 0.024 | 0.2383 | 1,152.3575 | 0.13528 | -380.825596 | -380.81711 | -380.816166 | -380.859095 | 31.837 | -1,712.02402 | -1,721.808767 | -1,731.291683 | -1,596.800817 |
gdb_77914 | CC1C2C(C)C1(O)C2=O | 2.19391 | 1.42141 | 1.38627 | 2.0047 | 76.18 | -0.2346 | 0.0083 | 0.2429 | 1,100.0201 | 0.15686 | -422.986034 | -422.976269 | -422.975324 | -423.021365 | 34.995 | -1,836.556946 | -1,847.316215 | -1,857.984496 | -1,709.216544 |
gdb_129439 | c1c(c(n[nH]1)N)C(=O)N | 2.84583 | 1.5147 | 0.99416 | 4.09 | 70.3 | -0.2033 | -0.0115 | 0.1918 | 1,107.7847 | 0.115523 | -450.187847 | -450.179795 | -450.178851 | -450.220333 | 30.932 | -1,505.455587 | -1,513.733686 | -1,522.03061 | -1,402.095442 |
gdb_122674 | CCOCC1CCCO1 | 3.14623 | 0.99303 | 0.81013 | 2.0125 | 82.69 | -0.2385 | 0.0807 | 0.3192 | 1,495.5495 | 0.206015 | -425.42665 | -425.41676 | -425.415816 | -425.462894 | 35.544 | -2,112.362211 | -2,126.597253 | -2,139.638145 | -1,958.852802 |
gdb_12182 | OC1C(OC1=N)C=O | 3.89298 | 1.484 | 1.1578 | 1.5238 | 56.92 | -0.2712 | -0.052 | 0.2191 | 967.151 | 0.093149 | -435.724916 | -435.716977 | -435.716033 | -435.758199 | 26.993 | -1,291.956317 | -1,298.528219 | -1,305.639779 | -1,205.32117 |
gdb_23577 | CC1C2C3C2C(=NO)C13 | 2.72644 | 1.53892 | 1.21182 | 1.5489 | 78.99 | -0.2241 | 0.0282 | 0.2523 | 1,067.7872 | 0.147311 | -401.855153 | -401.847202 | -401.846257 | -401.887427 | 31.295 | -1,742.499622 | -1,753.50864 | -1,763.583924 | -1,619.874323 |
gdb_125595 | Cc1c(cc(=O)[nH]n1)N | 3.11812 | 1.3947 | 0.97008 | 5.2197 | 77.17 | -0.219 | -0.0394 | 0.1797 | 1,159.3056 | 0.126095 | -434.12106 | -434.112996 | -434.112052 | -434.153288 | 31.26 | -1,612.150315 | -1,621.310064 | -1,630.199984 | -1,502.250898 |
gdb_70128 | CC12CC1C=CNC2=O | 2.35281 | 1.96957 | 1.24528 | 2.8858 | 77.97 | -0.2093 | 0.0015 | 0.2108 | 1,021.2828 | 0.149466 | -401.996079 | -401.988219 | -401.987275 | -402.028077 | 31.122 | -1,830.931955 | -1,841.998076 | -1,852.073988 | -1,708.133464 |
gdb_114086 | COC1OC2(C)CC1C2 | 3.17993 | 1.29678 | 1.12778 | 0.7878 | 79.26 | -0.2442 | 0.0937 | 0.3379 | 1,187.3222 | 0.18235 | -424.212675 | -424.204074 | -424.20313 | -424.245652 | 33.483 | -1,978.433593 | -1,991.700388 | -2,003.555288 | -1,836.245074 |
gdb_110660 | OCC1C2C3CC=C1C23 | 3.43524 | 1.35365 | 1.17403 | 1.9263 | 81.2 | -0.2159 | -0.0367 | 0.1793 | 1,093.4555 | 0.159657 | -385.779605 | -385.771912 | -385.770968 | -385.811806 | 30.657 | -1,843.696743 | -1,855.756839 | -1,866.425747 | -1,714.648262 |
gdb_77390 | CC12C(O)C3(O)C1OC23 | 2.24156 | 1.99588 | 1.26169 | 1.1152 | 67.76 | -0.233 | 0.0674 | 0.3003 | 1,001.3015 | 0.133586 | -458.867167 | -458.858843 | -458.857899 | -458.899455 | 32.26 | -1,625.633601 | -1,635.519377 | -1,645.002293 | -1,509.498627 |
gdb_42016 | C1OC2CCOCC2=C1 | 3.20524 | 1.4924 | 1.12988 | 1.3671 | 77.28 | -0.2273 | 0.0108 | 0.2381 | 1,089.5346 | 0.161649 | -423.028374 | -423.020787 | -423.019842 | -423.06104 | 29.112 | -1,863.125677 | -1,875.251661 | -1,885.919941 | -1,734.112964 |
gdb_22739 | ON=C1C(O)CC11CN1 | 2.51996 | 1.39916 | 1.00056 | 1.7856 | 73.68 | -0.2404 | -0.0202 | 0.2202 | 1,174.7798 | 0.134844 | -455.052516 | -455.043726 | -455.042782 | -455.086224 | 32.788 | -1,581.066656 | -1,590.659386 | -1,600.142302 | -1,465.462556 |
gdb_1335 | CC1(C)OC1CO | 5.28106 | 1.6309 | 1.47048 | 2.1917 | 60.72 | -0.2586 | 0.0813 | 0.3399 | 883.8784 | 0.146082 | -346.839235 | -346.830952 | -346.830008 | -346.871645 | 29.775 | -1,552.135354 | -1,562.046231 | -1,571.530402 | -1,441.216236 |
gdb_107517 | CCC12OC1CC2C#C | 2.00347 | 1.68151 | 1.0976 | 1.9718 | 81.42 | -0.2444 | 0.0452 | 0.2896 | 1,170.4636 | 0.15699 | -385.8255 | -385.816384 | -385.81544 | -385.859499 | 34.265 | -1,872.496269 | -1,883.663419 | -1,894.332327 | -1,744.576049 |
gdb_44293 | O=C1CC2C3C4C2C1N34 | 3.68324 | 1.7694 | 1.52721 | 3.8884 | 70.51 | -0.2365 | -0.0283 | 0.2082 | 868.2935 | 0.126711 | -400.704886 | -400.698863 | -400.697919 | -400.735223 | 25.112 | -1,648.548347 | -1,658.990096 | -1,667.880016 | -1,538.078525 |
gdb_41410 | C1CC23CCC4C(C12)N34 | 3.27196 | 1.84696 | 1.50576 | 1.6119 | 80.99 | -0.2283 | 0.0876 | 0.3159 | 941.6723 | 0.174543 | -365.971447 | -365.964797 | -365.963853 | -366.002052 | 28.368 | -1,951.808386 | -1,965.411526 | -1,976.67343 | -1,815.020837 |
gdb_14146 | CC1CC11CCCC1 | 3.85755 | 1.4788 | 1.28585 | 0.14 | 81.94 | -0.2527 | 0.0902 | 0.3429 | 1,068.004 | 0.201884 | -313.080525 | -313.072365 | -313.071421 | -313.113322 | 31.845 | -2,072.365415 | -2,086.798122 | -2,099.246646 | -1,926.332148 |
gdb_78625 | CC1N2C3C(C2=O)C13O | 2.69155 | 1.73599 | 1.3616 | 3.7636 | 68.49 | -0.2386 | 0.0008 | 0.2394 | 959.1058 | 0.123213 | -437.8338 | -437.826048 | -437.825104 | -437.865704 | 30.093 | -1,592.767189 | -1,602.123348 | -1,611.013268 | -1,483.02465 |
gdb_57844 | CC(O)C(=O)C(C)(C)C | 2.34603 | 1.1585 | 1.04324 | 2.7763 | 81.79 | -0.2493 | -0.0245 | 0.2248 | 1,334.0376 | 0.201871 | -425.455724 | -425.444546 | -425.443602 | -425.491732 | 41.482 | -2,130.606408 | -2,144.033218 | -2,157.07411 | -1,976.948907 |
gdb_103997 | CCC1(O)CC2CC12C | 2.51397 | 1.31752 | 1.18749 | 1.077 | 85.46 | -0.2363 | 0.0701 | 0.3064 | 1,221.5059 | 0.204014 | -388.272365 | -388.262513 | -388.261568 | -388.306293 | 38.309 | -2,152.222838 | -2,166.482353 | -2,179.522617 | -1,997.516142 |
gdb_114851 | OCC1OC2CCC1O2 | 3.1976 | 1.30716 | 1.24448 | 2.1757 | 69.35 | -0.2546 | 0.0804 | 0.3349 | 1,083.1164 | 0.161953 | -460.166365 | -460.15886 | -460.157916 | -460.198504 | 29.705 | -1,813.040418 | -1,825.217231 | -1,835.886139 | -1,683.440985 |
gdb_7430 | CC(=O)C(=O)N(C)C | 3.29648 | 1.62171 | 1.17541 | 2.4082 | 67.61 | -0.2349 | -0.0496 | 0.1853 | 1,041.1601 | 0.139132 | -401.042072 | -401.032283 | -401.031339 | -401.077598 | 32.615 | -1,626.965175 | -1,635.931023 | -1,645.414567 | -1,515.25163 |
gdb_71322 | CC12CC3C1N(C2)C3=O | 3.6628 | 1.51277 | 1.34703 | 4.1994 | 75.27 | -0.2308 | -0.0063 | 0.2246 | 991.1769 | 0.14875 | -401.923599 | -401.91632 | -401.915376 | -401.954991 | 29.123 | -1,785.450103 | -1,796.880807 | -1,806.956719 | -1,662.271341 |
gdb_36830 | C(C#CC1CN1)C1CO1 | 4.7612 | 0.61853 | 0.58068 | 2.5665 | 83.36 | -0.2319 | 0.0342 | 0.2661 | 1,903.4067 | 0.147043 | -401.863636 | -401.854444 | -401.853499 | -401.900407 | 32.209 | -1,747.822781 | -1,758.05306 | -1,768.128344 | -1,628.01939 |
gdb_31856 | Cc1cnc(nc1)OC | 5.02298 | 1.05824 | 0.88373 | 2.2739 | 79.61 | -0.2394 | -0.0346 | 0.2048 | 1,307.7502 | 0.136827 | -418.071549 | -418.062984 | -418.06204 | -418.106242 | 30.283 | -1,729.685888 | -1,739.420435 | -1,748.903351 | -1,614.955907 |
gdb_103110 | COC1(C)C(C)C1C#C | 1.91875 | 1.50236 | 1.1911 | 1.1481 | 86.23 | -0.2263 | 0.0498 | 0.2761 | 1,207.3123 | 0.178558 | -387.040835 | -387.030204 | -387.02926 | -387.075775 | 39.128 | -2,007.278299 | -2,019.271879 | -2,031.126779 | -1,866.577604 |
gdb_102608 | CCC(CC(C)=O)OC | 2.70635 | 0.92843 | 0.77585 | 1.916 | 83.07 | -0.2423 | -0.011 | 0.2314 | 1,592.9975 | 0.201531 | -425.446598 | -425.435013 | -425.434069 | -425.484334 | 40.24 | -2,124.879761 | -2,138.051175 | -2,151.092067 | -1,972.306595 |
gdb_23324 | ON=C1CC2CCC1C2 | 3.25934 | 1.27839 | 1.19273 | 1.0455 | 81.46 | -0.2352 | 0.0186 | 0.2539 | 1,125.959 | 0.173933 | -403.137271 | -403.129731 | -403.128787 | -403.169129 | 30.838 | -1,919.188586 | -1,932.232615 | -1,943.494519 | -1,782.931282 |
gdb_37445 | C1C2C3OCC(CO3)N12 | 2.6086 | 2.00214 | 1.97026 | 1.2587 | 69.37 | -0.2313 | 0.0893 | 0.3206 | 843.1953 | 0.151713 | -439.052861 | -439.046594 | -439.04565 | -439.083103 | 26.569 | -1,729.887318 | -1,741.952434 | -1,752.028346 | -1,605.730898 |
gdb_1852 | CC1CC(=O)C=C1 | 5.72871 | 2.06274 | 1.64909 | 3.6273 | 63.62 | -0.2358 | -0.0431 | 0.1927 | 757.8619 | 0.125647 | -308.561152 | -308.554569 | -308.553625 | -308.591899 | 24.414 | -1,514.654241 | -1,523.855406 | -1,532.153585 | -1,416.318561 |
gdb_100881 | CCC(C)C(OC)C#N | 2.23403 | 1.08861 | 0.77861 | 3.3338 | 83.65 | -0.2839 | 0.0192 | 0.3031 | 1,528.2655 | 0.191447 | -404.360725 | -404.34958 | -404.348636 | -404.397491 | 39.118 | -2,059.065362 | -2,071.624327 | -2,084.072223 | -1,912.51691 |
gdb_125505 | Cc1c(nn(n1)C=O)N | 3.52964 | 1.19399 | 0.89798 | 5.0844 | 75.31 | -0.2344 | -0.0481 | 0.1862 | 1,230.6313 | 0.113237 | -450.156351 | -450.147982 | -450.147037 | -450.18943 | 30.224 | -1,485.691563 | -1,493.770742 | -1,502.067038 | -1,382.703531 |
gdb_106485 | OCC12CC(C1)NC2=O | 2.66232 | 1.66375 | 1.27416 | 4.3798 | 71.36 | -0.2488 | 0.0122 | 0.261 | 1,017.811 | 0.149585 | -439.093705 | -439.086021 | -439.085077 | -439.125721 | 30.47 | -1,755.517296 | -1,766.693231 | -1,776.769143 | -1,632.474076 |
gdb_41468 | C1CC23CCCC2CC13 | 2.96096 | 1.55604 | 1.23324 | 0.1456 | 88.31 | -0.2556 | 0.0832 | 0.3388 | 1,115.1151 | 0.209058 | -351.149405 | -351.141728 | -351.140783 | -351.181695 | 31.714 | -2,211.740184 | -2,227.365158 | -2,240.405423 | -2,056.261652 |
gdb_117366 | CCNC(=O)CN1CC1 | 3.09793 | 0.84218 | 0.73771 | 3.3551 | 81.58 | -0.2348 | 0.0404 | 0.2752 | 1,631.9333 | 0.182153 | -420.412059 | -420.402038 | -420.401093 | -420.448723 | 35.623 | -1,942.673738 | -1,955.048843 | -1,966.903115 | -1,802.438654 |
gdb_29133 | CC1=COC(=N)C(N)=C1 | 3.10963 | 1.37828 | 0.96139 | 2.3998 | 84.47 | -0.1838 | -0.0231 | 0.1606 | 1,197.2407 | 0.137075 | -418.052658 | -418.044349 | -418.043405 | -418.085158 | 32.332 | -1,717.831615 | -1,727.726805 | -1,737.209721 | -1,601.725508 |
gdb_121775 | CCCOC(C#C)C#C | 2.69485 | 0.82653 | 0.65831 | 1.1113 | 84.74 | -0.2664 | 0.0093 | 0.2757 | 1,720.5676 | 0.154519 | -385.803678 | -385.792973 | -385.792028 | -385.840283 | 37.855 | -1,858.802767 | -1,868.972806 | -1,879.641086 | -1,732.517836 |
gdb_78490 | OC1C2C1C1OCOC21 | 3.55974 | 1.33366 | 1.28119 | 1.462 | 66.68 | -0.2526 | 0.0685 | 0.3211 | 1,027.3726 | 0.13703 | -458.913079 | -458.905869 | -458.904925 | -458.944704 | 28.309 | -1,654.443794 | -1,665.028616 | -1,674.511532 | -1,537.892782 |
gdb_66743 | OC12C3C4C3C1=CCC24 | 2.52476 | 2.3091 | 1.81872 | 1.1274 | 77.79 | -0.2004 | -0.0419 | 0.1585 | 834.0479 | 0.136089 | -384.562515 | -384.55584 | -384.554896 | -384.592918 | 28.426 | -1,707.813434 | -1,718.735228 | -1,728.218144 | -1,591.007654 |
gdb_132737 | Cc1c(ccnc1F)N | 2.33919 | 1.80168 | 1.02495 | 4.6924 | 75.17 | -0.229 | -0.0047 | 0.2244 | 1,092.1665 | 0.125341 | -442.110394 | -442.102432 | -442.101488 | -442.142591 | 30.692 | -1,657.501645 | -1,666.726027 | -1,675.615947 | -1,547.978107 |
gdb_50170 | O=CC1OC23CC(C2)C13 | 3.74977 | 1.37817 | 1.29849 | 3.5818 | 74.39 | -0.2459 | -0.0313 | 0.2146 | 1,010.866 | 0.135218 | -421.686325 | -421.679185 | -421.678241 | -421.717922 | 28.323 | -1,648.829471 | -1,659.458846 | -1,668.941762 | -1,532.516913 |
gdb_86283 | CN1CC(O)C1(C)C#N | 2.04987 | 1.52497 | 1.27718 | 3.4253 | 76.36 | -0.2428 | 0.0222 | 0.265 | 1,114.0871 | 0.157594 | -419.195668 | -419.185989 | -419.185045 | -419.229748 | 35.553 | -1,807.229058 | -1,818.041665 | -1,828.710573 | -1,678.743452 |
gdb_78050 | CC1(O)C2C1C(O)C2O | 3.02439 | 1.15639 | 1.08779 | 2.6207 | 71.64 | -0.2451 | 0.0597 | 0.3048 | 1,193.0827 | 0.157289 | -460.117382 | -460.108272 | -460.107328 | -460.15047 | 35.501 | -1,782.303145 | -1,793.472805 | -1,804.141713 | -1,653.299217 |
gdb_100116 | CCC(C)(C)CC1CO1 | 3.44703 | 0.82373 | 0.81723 | 1.673 | 89.24 | -0.2619 | 0.0747 | 0.3366 | 1,594.6413 | 0.226399 | -389.479114 | -389.468134 | -389.46719 | -389.515583 | 40.73 | -2,281.617076 | -2,296.945866 | -2,311.17275 | -2,115.133919 |
gdb_88030 | CC1CC11OCC1C#N | 2.39102 | 1.36208 | 1.11215 | 2.7251 | 76.58 | -0.2472 | 0.0154 | 0.2625 | 1,168.6087 | 0.146748 | -401.929456 | -401.920635 | -401.919691 | -401.96338 | 32.226 | -1,789.125423 | -1,799.588508 | -1,809.66442 | -1,667.535514 |
gdb_38462 | C1C2CC11CC3OC2C13 | 2.95567 | 2.19789 | 1.80299 | 1.6391 | 79.54 | -0.2372 | 0.0625 | 0.2997 | 840.8494 | 0.162108 | -385.747889 | -385.742027 | -385.741083 | -385.777538 | 26.88 | -1,823.794668 | -1,837.003732 | -1,847.67264 | -1,693.144784 |
gdb_121508 | C#CCOC=NCCO | 5.14654 | 0.57319 | 0.54308 | 4.4389 | 79.65 | -0.2492 | 0.0052 | 0.2544 | 1,996.4085 | 0.144605 | -439.030947 | -439.020767 | -439.019822 | -439.068092 | 35.291 | -1,716.136086 | -1,725.745759 | -1,735.821043 | -1,596.31136 |
gdb_40029 | C1CC11OC2CC3C2C13 | 3.49004 | 1.58217 | 1.49042 | 1.4788 | 78.24 | -0.2191 | 0.0859 | 0.305 | 965.6938 | 0.161078 | -385.845219 | -385.838447 | -385.837503 | -385.876119 | 28.718 | -1,884.870119 | -1,897.50815 | -1,908.177058 | -1,755.005249 |
gdb_27804 | CC1=NC(=N)OC(O)=N1 | 2.10366 | 1.92398 | 1.01115 | 3.152 | 69.6 | -0.253 | -0.0535 | 0.1995 | 1,099.773 | 0.100965 | -470.060508 | -470.052671 | -470.051727 | -470.093242 | 28.753 | -1,437.820157 | -1,445.344617 | -1,453.048545 | -1,341.353198 |
gdb_122065 | CCC(CCOC)C#N | 3.22294 | 0.69325 | 0.59594 | 3.2243 | 84.07 | -0.2602 | 0.0324 | 0.2926 | 1,923.4025 | 0.192099 | -404.362533 | -404.351393 | -404.350449 | -404.399923 | 38.246 | -2,060.199898 | -2,072.762001 | -2,085.209897 | -1,914.043012 |
gdb_116635 | CCN=C1CCCCO1 | 3.71175 | 0.96003 | 0.83031 | 2.6551 | 86.77 | -0.2378 | 0.0243 | 0.2621 | 1,484.7512 | 0.195503 | -404.375226 | -404.365959 | -404.365015 | -404.410625 | 34.379 | -2,068.16487 | -2,081.902297 | -2,094.350193 | -1,920.758613 |
gdb_58719 | CC(O)C1(CCO1)C=O | 1.86107 | 1.76701 | 1.17001 | 1.8501 | 71.44 | -0.2468 | -0.036 | 0.2109 | 1,124.9984 | 0.156497 | -460.152481 | -460.142857 | -460.141913 | -460.187597 | 34.663 | -1,804.328083 | -1,815.175204 | -1,825.844112 | -1,676.596744 |
gdb_67092 | CC12C3CC11C=CC2C31 | 2.63882 | 2.10315 | 1.76446 | 0.2483 | 83.63 | -0.2152 | 0.0057 | 0.2209 | 889.8559 | 0.160283 | -348.654791 | -348.647992 | -348.647047 | -348.685299 | 29.195 | -1,902.050688 | -1,914.672404 | -1,925.340684 | -1,772.195858 |
gdb_118903 | CCOC1(C)CN=CO1 | 2.8658 | 1.15415 | 1.04497 | 2.4354 | 75.59 | -0.2536 | 0.0254 | 0.2789 | 1,269.0917 | 0.169884 | -440.308418 | -440.299105 | -440.298161 | -440.342963 | 34.162 | -1,889.909016 | -1,901.839844 | -1,913.101749 | -1,755.081805 |
gdb_29501 | c1nc2c(o1)C(=NC2)N | 3.38349 | 1.67374 | 1.12856 | 2.6713 | 70.02 | -0.2246 | -0.0271 | 0.1975 | 991.9007 | 0.104464 | -432.898065 | -432.891402 | -432.890458 | -432.928967 | 26.086 | -1,472.561565 | -1,480.823349 | -1,488.527277 | -1,375.201034 |
gdb_73548 | OC12COCC11CC2C1 | 2.5758 | 1.92007 | 1.57675 | 2.6105 | 74.94 | -0.2412 | 0.0686 | 0.3099 | 928.5927 | 0.16082 | -422.947193 | -422.939908 | -422.938963 | -422.978448 | 30.092 | -1,812.183869 | -1,824.49936 | -1,835.167641 | -1,682.285741 |
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