Dataset Viewer
mol_id
stringlengths 5
10
| smiles
stringlengths 1
29
| 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
| 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_1 | C | 157.7118 | 157.70997 | 157.70699 | 0 | 13.21 | -0.3877 | 0.1171 | 0.5048 | 35.3641 | 0.044749 | -40.47893 | -40.476062 | -40.475117 | -40.498597 | 6.469 | -395.999595 | -398.64329 | -401.014647 | -372.471772 |
gdb_2 | N | 293.60975 | 293.54111 | 191.39397 | 1.6256 | 9.46 | -0.257 | 0.0829 | 0.3399 | 26.1563 | 0.034358 | -56.525887 | -56.523026 | -56.522082 | -56.544961 | 6.316 | -276.861363 | -278.620271 | -280.399259 | -259.338802 |
gdb_3 | O | 799.58812 | 437.90386 | 282.94545 | 1.8511 | 6.31 | -0.2928 | 0.0687 | 0.3615 | 19.0002 | 0.021375 | -76.404702 | -76.401867 | -76.400922 | -76.422349 | 6.002 | -213.087624 | -213.974294 | -215.159658 | -201.407171 |
gdb_4 | C#C | 0 | 35.610036 | 35.610036 | 0 | 16.28 | -0.2845 | 0.0506 | 0.3351 | 59.5248 | 0.026841 | -77.308427 | -77.305527 | -77.304583 | -77.327429 | 8.574 | -385.501997 | -387.237686 | -389.016047 | -365.800724 |
gdb_5 | C#N | 0 | 44.593883 | 44.593883 | 2.8937 | 12.99 | -0.3604 | 0.0191 | 0.3796 | 48.7476 | 0.016601 | -93.411888 | -93.40937 | -93.408425 | -93.431246 | 6.278 | -301.820534 | -302.906752 | -304.091489 | -288.720028 |
gdb_6 | C=O | 285.48839 | 38.9823 | 34.29892 | 2.1089 | 14.18 | -0.267 | -0.0406 | 0.2263 | 59.9891 | 0.026603 | -114.483613 | -114.480746 | -114.479802 | -114.505268 | 6.413 | -358.756935 | -360.512706 | -362.291066 | -340.464421 |
gdb_7 | CC | 80.46225 | 19.90649 | 19.90633 | 0 | 23.95 | -0.3385 | 0.1041 | 0.4426 | 109.5031 | 0.074542 | -79.764152 | -79.760666 | -79.759722 | -79.787269 | 10.098 | -670.788296 | -675.710476 | -679.860821 | -626.927299 |
gdb_8 | CO | 127.83497 | 24.85872 | 23.97872 | 1.5258 | 16.97 | -0.2653 | 0.0784 | 0.3437 | 83.794 | 0.051208 | -115.679136 | -115.675816 | -115.674872 | -115.701876 | 8.751 | -481.106758 | -484.355372 | -487.319724 | -450.124128 |
gdb_9 | CC#C | 160.28041 | 8.59323 | 8.59321 | 0.7156 | 28.78 | -0.2609 | 0.0613 | 0.3222 | 177.1963 | 0.05541 | -116.609549 | -116.60555 | -116.604606 | -116.633775 | 12.482 | -670.268091 | -673.980434 | -677.537155 | -631.346845 |
gdb_10 | CC#N | 159.03567 | 9.22327 | 9.22324 | 3.8266 | 24.45 | -0.3264 | 0.0376 | 0.364 | 160.7223 | 0.045286 | -132.71815 | -132.714563 | -132.713619 | -132.742149 | 10.287 | -589.812024 | -592.893721 | -595.857446 | -557.125708 |
gdb_11 | CC=O | 57.22434 | 10.11122 | 9.07368 | 2.5682 | 25.11 | -0.254 | -0.0198 | 0.2342 | 166.9728 | 0.055355 | -153.787612 | -153.783728 | -153.782784 | -153.812518 | 11.219 | -645.328373 | -649.112252 | -652.668973 | -606.57781 |
gdb_12 | C(=O)N | 73.8472 | 11.34793 | 9.83639 | 3.7286 | 21.57 | -0.2543 | 0.0302 | 0.2845 | 145.3078 | 0.045279 | -169.860788 | -169.856903 | -169.855958 | -169.885594 | 10.89 | -542.6428 | -545.536872 | -548.499969 | -510.20686 |
gdb_13 | CCC | 29.45018 | 8.37701 | 7.42076 | 0.0597 | 34.75 | -0.323 | 0.0949 | 0.4179 | 227.1361 | 0.103182 | -119.052475 | -119.047927 | -119.046983 | -119.078157 | 14.84 | -947.522902 | -954.444954 | -960.373659 | -882.773386 |
gdb_14 | CCO | 35.09545 | 9.3686 | 8.1497 | 1.4131 | 27.87 | -0.2619 | 0.0798 | 0.3417 | 193.1659 | 0.079754 | -154.972731 | -154.968412 | -154.967467 | -154.998148 | 13.546 | -761.149592 | -766.43761 | -771.179696 | -709.348724 |
gdb_15 | COC | 39.37691 | 10.04033 | 8.90353 | 1.1502 | 28.13 | -0.2525 | 0.091 | 0.3435 | 187.1015 | 0.079534 | -154.960361 | -154.956045 | -154.9551 | -154.985747 | 12.934 | -753.387305 | -758.677206 | -763.419292 | -701.566985 |
gdb_16 | C1CC1 | 20.15852 | 20.15302 | 12.5891 | 0.0005 | 30.82 | -0.2888 | 0.1042 | 0.393 | 155.8145 | 0.081231 | -117.824798 | -117.821426 | -117.820482 | -117.849087 | 11.041 | -804.996156 | -810.879052 | -815.621765 | -752.743481 |
gdb_17 | C1CO1 | 25.77385 | 22.12109 | 14.18066 | 1.7675 | 24.04 | -0.2682 | 0.1042 | 0.3724 | 129.891 | 0.057289 | -153.742562 | -153.73941 | -153.738466 | -153.766642 | 9.176 | -617.059093 | -621.302308 | -624.859029 | -577.790207 |
gdb_18 | CC(=O)C | 10.12193 | 8.49011 | 4.89615 | 2.7362 | 35.53 | -0.2431 | -0.0087 | 0.2344 | 292.4367 | 0.083382 | -193.08834 | -193.082969 | -193.082024 | -193.116476 | 16.893 | -929.847229 | -935.364288 | -940.698742 | -870.625439 |
gdb_19 | CC(=O)N | 10.78886 | 9.27509 | 5.14977 | 3.6367 | 31.83 | -0.2436 | 0.0347 | 0.2783 | 267.6148 | 0.07319 | -209.159302 | -209.15402 | -209.153076 | -209.187468 | 16.561 | -825.772351 | -830.456078 | -835.198164 | -772.946761 |
gdb_20 | C(=O)(N)N | 11.1475 | 10.36388 | 5.42091 | 3.4869 | 28.07 | -0.2495 | 0.0556 | 0.3051 | 244.2308 | 0.063824 | -225.221461 | -225.217075 | -225.216131 | -225.247724 | 15.292 | -716.173512 | -720.530307 | -724.679396 | -668.531146 |
gdb_21 | CC(C)C | 7.75166 | 7.74847 | 4.48668 | 0.0897 | 45.46 | -0.3167 | 0.0843 | 0.401 | 355.0621 | 0.131146 | -158.342346 | -158.336603 | -158.335658 | -158.370016 | 20.273 | -1,225.228893 | -1,234.067357 | -1,241.773795 | -1,139.228784 |
gdb_22 | CC(C)O | 8.67553 | 8.00568 | 4.75542 | 1.4259 | 38.58 | -0.2612 | 0.074 | 0.3351 | 318.3721 | 0.107673 | -194.267232 | -194.261748 | -194.260804 | -194.294663 | 19.052 | -1,041.760949 | -1,048.984205 | -1,055.505279 | -968.725804 |
gdb_23 | C#CC#C | 0 | 4.425973 | 4.425973 | 0 | 38.52 | -0.2599 | -0.0214 | 0.2386 | 278.6264 | 0.037354 | -153.459846 | -153.455442 | -153.454498 | -153.482621 | 15.312 | -672.82268 | -675.392957 | -678.356054 | -637.234762 |
gdb_24 | C#CC#N | 0 | 4.579322 | 4.579322 | 3.792 | 32.66 | -0.3102 | -0.0543 | 0.2559 | 260.1896 | 0.027259 | -169.557758 | -169.553764 | -169.55282 | -169.581024 | 12.93 | -585.65917 | -587.597545 | -589.967647 | -556.756733 |
gdb_25 | C(#N)C#N | 0 | 4.73269 | 4.73269 | 0.0023 | 27.7 | -0.3696 | -0.0926 | 0.277 | 242.9308 | 0.015951 | -185.648533 | -185.644825 | -185.64388 | -185.667652 | 10.398 | -494.017128 | -495.245791 | -497.022269 | -468.889785 |
gdb_26 | C#CC=O | 68.5171 | 4.8345 | 4.51586 | 2.7824 | 31.14 | -0.2777 | -0.0735 | 0.2042 | 268.3921 | 0.037208 | -190.624631 | -190.620363 | -190.619419 | -190.650543 | 13.049 | -639.550898 | -642.205888 | -645.168986 | -605.675452 |
gdb_27 | C(=O)C#N | 67.88408 | 5.00823 | 4.66413 | 2.3112 | 26.25 | -0.3166 | -0.11 | 0.2066 | 251.0007 | 0.02654 | -206.721858 | -206.717875 | -206.716931 | -206.747625 | 11.329 | -551.957544 | -553.902194 | -556.272296 | -524.368483 |
gdb_28 | C(=O)C=O | 56.25048 | 4.77441 | 4.40088 | 0.002 | 26.12 | -0.2668 | -0.1113 | 0.1555 | 266.8164 | 0.036943 | -227.798785 | -227.79457 | -227.793626 | -227.825074 | 12.147 | -612.158247 | -614.845868 | -617.808966 | -578.263349 |
gdb_29 | CC#CC | 80.28766 | 3.3688 | 3.3688 | 0 | 42.32 | -0.2412 | 0.0684 | 0.3096 | 400.2236 | 0.083896 | -155.908941 | -155.90318 | -155.902236 | -155.937641 | 17.447 | -953.948594 | -959.221553 | -964.556634 | -895.336744 |
gdb_30 | CCC#C | 27.39459 | 4.53005 | 4.08342 | 0.7067 | 40.09 | -0.2592 | 0.0566 | 0.3157 | 333.9589 | 0.084338 | -155.897345 | -155.892291 | -155.891347 | -155.924226 | 17.13 | -946.672 | -952.388607 | -957.723689 | -886.918711 |
gdb_31 | CCC#N | 28.0016 | 4.67752 | 4.21765 | 3.9233 | 35.38 | -0.3213 | 0.034 | 0.3553 | 314.5335 | 0.07419 | -172.006141 | -172.001467 | -172.000523 | -172.032826 | 14.988 | -866.338298 | -871.404178 | -876.146264 | -812.839391 |
gdb_32 | C(C#N)N | 32.19893 | 4.76299 | 4.30696 | 4.4361 | 31.81 | -0.2683 | 0.0173 | 0.2855 | 295.6635 | 0.063305 | -188.042067 | -188.037478 | -188.036534 | -188.06863 | 14.488 | -740.278015 | -744.508053 | -748.657143 | -693.079925 |
gdb_33 | C#CCO | 35.11615 | 4.66117 | 4.22354 | 1.7211 | 33.1 | -0.2595 | 0.0277 | 0.2872 | 300.0993 | 0.060632 | -191.810916 | -191.806025 | -191.805081 | -191.837634 | 15.855 | -756.103792 | -760.14495 | -764.294039 | -709.363156 |
gdb_34 | C(C#N)O | 35.93172 | 4.83443 | 4.37827 | 4.6788 | 28.56 | -0.3018 | 0.0022 | 0.3039 | 280.6659 | 0.050262 | -207.916786 | -207.912215 | -207.911271 | -207.943384 | 13.845 | -673.933998 | -677.286779 | -680.842872 | -633.495436 |
gdb_35 | CCC=O | 26.14564 | 4.2893 | 4.12773 | 2.6741 | 35.83 | -0.25 | -0.0205 | 0.2295 | 333.3276 | 0.084175 | -193.075202 | -193.070116 | -193.069171 | -193.102798 | 15.954 | -921.603016 | -927.298915 | -932.633369 | -862.042371 |
gdb_36 | CNC=O | 19.98749 | 6.11589 | 4.82584 | 3.7071 | 32.78 | -0.2516 | 0.0335 | 0.2851 | 279.7863 | 0.074166 | -209.144909 | -209.139976 | -209.139032 | -209.172305 | 15.058 | -816.740614 | -821.643342 | -826.385427 | -763.431842 |
gdb_37 | COC=O | 48.62351 | 4.67298 | 4.38187 | 3.92 | 29.47 | -0.2814 | 0.0074 | 0.2888 | 293.917 | 0.061327 | -229.013797 | -229.009003 | -229.008059 | -229.041086 | 13.885 | -746.737593 | -750.838991 | -754.988081 | -700.099241 |
gdb_38 | C(C=O)O | 36.49282 | 4.31175 | 4.04493 | 1.7341 | 28.53 | -0.2537 | -0.0341 | 0.2196 | 303.8129 | 0.060508 | -228.992613 | -228.987769 | -228.986825 | -229.019918 | 14.78 | -733.444442 | -737.514465 | -741.663555 | -686.816131 |
gdb_39 | CCCC | 23.44662 | 3.60588 | 3.38683 | 0 | 45.71 | -0.317 | 0.0937 | 0.4107 | 426.2996 | 0.131708 | -158.340943 | -158.33517 | -158.334226 | -158.36894 | 19.668 | -1,224.348498 | -1,233.168137 | -1,240.875202 | -1,138.553585 |
gdb_40 | CCCO | 26.59789 | 3.79186 | 3.53779 | 1.3402 | 38.61 | -0.2619 | 0.081 | 0.3429 | 382.8628 | 0.108241 | -194.261089 | -194.255495 | -194.254551 | -194.28893 | 18.431 | -1,037.906161 | -1,045.060391 | -1,051.581465 | -965.128295 |
gdb_41 | CCOC | 28.29567 | 4.14901 | 3.88349 | 1.0363 | 39.34 | -0.2503 | 0.0925 | 0.3428 | 368.9331 | 0.107895 | -194.254127 | -194.248585 | -194.247641 | -194.281899 | 17.888 | -1,033.537443 | -1,040.724304 | -1,047.245378 | -960.716279 |
gdb_42 | C(CO)O | 14.79671 | 5.6956 | 4.58846 | 0.0075 | 31.42 | -0.2594 | 0.0584 | 0.3179 | 297.8398 | 0.085172 | -230.183076 | -230.177723 | -230.176779 | -230.211195 | 16.837 | -852.619069 | -858.146795 | -863.481877 | -793.130588 |
gdb_43 | CC1CC1 | 15.61472 | 6.31363 | 5.54514 | 0.1136 | 41.96 | -0.2727 | 0.1012 | 0.3738 | 298.6061 | 0.109284 | -157.116735 | -157.11209 | -157.111146 | -157.143262 | 16.49 | -1,083.99858 | -1,091.748943 | -1,098.270017 | -1,010.65219 |
gdb_44 | CC1CO1 | 18.21931 | 6.63877 | 5.92459 | 1.812 | 35.01 | -0.2633 | 0.1052 | 0.3685 | 267.2979 | 0.085275 | -193.039603 | -193.035186 | -193.034242 | -193.065979 | 14.764 | -899.264323 | -905.380025 | -910.715107 | -838.938117 |
gdb_45 | CN1CC1 | 16.58914 | 7.18798 | 6.11415 | 1.1353 | 39.02 | -0.2304 | 0.0968 | 0.3271 | 270.5508 | 0.097671 | -173.147782 | -173.143343 | -173.142399 | -173.174073 | 15.298 | -954.87668 | -961.867131 | -967.795208 | -887.759573 |
gdb_46 | C1CC1O | 16.79477 | 6.71015 | 5.86781 | 1.3894 | 34.64 | -0.239 | 0.0775 | 0.3166 | 263.966 | 0.085106 | -193.034988 | -193.030356 | -193.029411 | -193.061689 | 15.679 | -896.368369 | -902.349157 | -907.683611 | -836.246104 |
gdb_47 | C1CCC1 | 10.66107 | 10.66107 | 6.30452 | 0 | 41.83 | -0.2982 | 0.0956 | 0.3938 | 268.4432 | 0.110511 | -157.115484 | -157.111322 | -157.110378 | -157.141657 | 14.696 | -1,083.213566 | -1,091.267016 | -1,097.78809 | -1,009.645038 |
gdb_48 | C1COC1 | 12.06545 | 11.77731 | 6.71997 | 1.7978 | 34.56 | -0.2424 | 0.0859 | 0.3283 | 236.9759 | 0.086675 | -193.034094 | -193.029968 | -193.029024 | -193.060777 | 12.915 | -895.807376 | -902.105683 | -907.440765 | -835.673816 |
gdb_49 | CC(=NO)C | 8.63483 | 4.11977 | 2.88825 | 0.6875 | 45.37 | -0.2392 | 0.0192 | 0.2584 | 452.5112 | 0.100501 | -248.375248 | -248.368823 | -248.367879 | -248.405354 | 21.616 | -1,057.089739 | -1,063.722509 | -1,070.242955 | -982.983436 |
gdb_50 | c1cc[nH]c1 | 9.17136 | 9.04195 | 4.5531 | 1.8689 | 43.14 | -0.2029 | 0.0499 | 0.2528 | 303.9808 | 0.082433 | -210.101789 | -210.097816 | -210.096872 | -210.12818 | 14.821 | -1,022.510228 | -1,028.905172 | -1,034.239626 | -959.699714 |
gdb_51 | c1cnc[nH]1 | 9.77329 | 9.41192 | 4.7946 | 3.6193 | 39.13 | -0.2253 | 0.0332 | 0.2585 | 283.6817 | 0.071145 | -226.160842 | -226.157088 | -226.156144 | -226.187104 | 13.371 | -910.962345 | -916.605534 | -921.346992 | -854.448257 |
gdb_52 | c1ccoc1 | 9.50228 | 9.29497 | 4.69874 | 0.5571 | 39.2 | -0.2246 | 0.0199 | 0.2445 | 289.005 | 0.069883 | -229.969129 | -229.965414 | -229.96447 | -229.995393 | 13.358 | -951.535822 | -957.204111 | -961.945569 | -895.383179 |
gdb_53 | c1cocn1 | 10.10926 | 9.69372 | 4.94857 | 1.5081 | 35.17 | -0.2509 | 0.001 | 0.2519 | 269.2444 | 0.058593 | -246.02915 | -246.025614 | -246.024669 | -246.055309 | 12.04 | -840.595369 | -845.486801 | -849.634636 | -790.754211 |
gdb_54 | CC(C)(C)C | 4.4178 | 4.41753 | 4.41717 | 0.0003 | 56.01 | -0.3145 | 0.0737 | 0.3882 | 486.2719 | 0.158836 | -197.632222 | -197.625241 | -197.624297 | -197.661411 | 26.084 | -1,502.938021 | -1,513.665915 | -1,523.151341 | -1,395.393018 |
gdb_55 | CC(C)(C)O | 4.69474 | 4.66938 | 4.47909 | 1.384 | 49.04 | -0.2601 | 0.0664 | 0.3265 | 449.0573 | 0.134977 | -233.560626 | -233.553779 | -233.552834 | -233.589759 | 25.128 | -1,321.677654 | -1,330.711901 | -1,339.010707 | -1,227.212449 |
gdb_56 | CC(=O)C#C | 10.21876 | 4.04324 | 2.94978 | 2.8579 | 42.02 | -0.2654 | -0.0575 | 0.2079 | 416.7799 | 0.065175 | -229.927277 | -229.921622 | -229.920677 | -229.955843 | 18.723 | -925.273316 | -929.724237 | -934.465067 | -870.565199 |
gdb_57 | CC(=O)C#N | 10.16063 | 4.15847 | 3.0056 | 3.3351 | 37.08 | -0.3007 | -0.0889 | 0.2118 | 397.7757 | 0.05451 | -246.027383 | -246.022024 | -246.02108 | -246.055769 | 16.963 | -839.48656 | -843.234044 | -847.382506 | -791.042865 |
gdb_58 | C(#N)C(=N)N | 10.68423 | 4.3198 | 3.07993 | 5.1815 | 38.31 | -0.2739 | -0.0438 | 0.2301 | 384.5574 | 0.056619 | -242.19573 | -242.190591 | -242.189646 | -242.223513 | 17.465 | -784.250708 | -788.135616 | -792.283451 | -735.068435 |
gdb_59 | C#CC(=O)N | 11.40916 | 4.14704 | 3.0415 | 3.7167 | 38.29 | -0.2629 | -0.0277 | 0.2352 | 390.4619 | 0.054731 | -245.997884 | -245.992256 | -245.991312 | -246.026404 | 18.527 | -820.975672 | -824.554356 | -828.702818 | -772.616064 |
gdb_60 | CC(=O)C=O | 9.08854 | 4.42607 | 3.03169 | 0.9461 | 36.51 | -0.2538 | -0.0964 | 0.1574 | 399.222 | 0.064992 | -267.10335 | -267.097658 | -267.096714 | -267.132534 | 17.806 | -899.084855 | -903.511931 | -908.253389 | -844.508515 |
gdb_61 | C(=O)C(=N)N | 10.08927 | 4.54115 | 3.13487 | 2.7707 | 38.09 | -0.2561 | -0.064 | 0.192 | 384.4827 | 0.067668 | -263.278851 | -263.273589 | -263.272645 | -263.306835 | 17.972 | -848.338202 | -853.03448 | -857.775938 | -792.648661 |
gdb_62 | C(=O)C(=O)N | 10.84211 | 4.27948 | 3.06837 | 5.1668 | 33.39 | -0.2533 | -0.0763 | 0.177 | 381.9882 | 0.054577 | -283.16874 | -283.163262 | -283.162318 | -283.197298 | 17.525 | -791.513497 | -795.18568 | -799.334142 | -742.92171 |
gdb_63 | CC(C)C#C | 7.92874 | 3.8272 | 2.82581 | 0.6578 | 51.2 | -0.2589 | 0.0571 | 0.316 | 481.9854 | 0.112471 | -195.186772 | -195.180446 | -195.179502 | -195.215658 | 22.569 | -1,224.099377 | -1,231.684078 | -1,238.79752 | -1,143.106162 |
gdb_64 | CC(C)C#N | 7.90009 | 3.95466 | 2.88643 | 3.9512 | 46.23 | -0.318 | 0.0365 | 0.3545 | 460.694 | 0.102281 | -211.295796 | -211.289821 | -211.288877 | -211.324525 | 20.467 | -1,143.908746 | -1,150.824523 | -1,157.344969 | -1,069.194387 |
gdb_65 | CC(N)C#N | 8.30095 | 3.97615 | 2.93764 | 2.7429 | 42.87 | -0.2704 | 0.0278 | 0.2983 | 440.0738 | 0.091554 | -227.338075 | -227.332253 | -227.331309 | -227.366638 | 19.946 | -1,021.835028 | -1,027.957633 | -1,033.885083 | -953.393876 |
gdb_66 | CC(O)C#C | 8.55919 | 3.89952 | 2.91869 | 1.3582 | 44.03 | -0.2665 | 0.0336 | 0.3001 | 444.6452 | 0.088908 | -231.108368 | -231.102292 | -231.101348 | -231.137061 | 21.306 | -1,038.566928 | -1,044.530774 | -1,050.458224 | -970.567543 |
gdb_67 | CC(O)C#N | 8.55908 | 4.01671 | 2.97882 | 3.269 | 39.28 | -0.3051 | 0.0115 | 0.3166 | 424.3395 | 0.078602 | -247.214861 | -247.209162 | -247.208218 | -247.243338 | 19.252 | -956.788073 | -962.099309 | -967.433763 | -895.030519 |
gdb_68 | CC(C)C=O | 7.66289 | 3.70925 | 2.79937 | 2.6921 | 46.58 | -0.2469 | -0.0188 | 0.2281 | 482.0475 | 0.112328 | -232.364952 | -232.358577 | -232.357633 | -232.394589 | 21.434 | -1,199.233077 | -1,206.786403 | -1,213.899845 | -1,118.455099 |
gdb_69 | CC(O)C=O | 8.31096 | 4.07963 | 2.92918 | 2.8354 | 39.16 | -0.255 | -0.0279 | 0.2271 | 432.1489 | 0.088443 | -268.287661 | -268.281505 | -268.280561 | -268.316982 | 20.344 | -1,014.399046 | -1,020.312064 | -1,026.239514 | -946.537713 |
gdb_70 | CN(C)C=O | 8.9331 | 4.19405 | 2.96046 | 3.7163 | 44.42 | -0.2424 | 0.0327 | 0.2751 | 441.85 | 0.10227 | -248.430371 | -248.424309 | -248.423365 | -248.459383 | 19.918 | -1,091.679917 | -1,098.540473 | -1,105.060919 | -1,016.88712 |
gdb_71 | CC(=O)CO | 10.13982 | 3.81346 | 2.86965 | 2.9514 | 39.33 | -0.2699 | -0.0262 | 0.2437 | 440.1727 | 0.088924 | -268.301176 | -268.295084 | -268.29414 | -268.331307 | 19.824 | -1,022.879831 | -1,028.833008 | -1,034.760458 | -955.52678 |
gdb_72 | CCC(=O)C | 9.55216 | 3.57844 | 2.7341 | 2.6168 | 46.19 | -0.2423 | -0.0072 | 0.2351 | 489.8518 | 0.112006 | -232.377706 | -232.371073 | -232.370129 | -232.408256 | 21.716 | -1,207.236327 | -1,214.627756 | -1,221.741198 | -1,127.031264 |
gdb_73 | CCC(=O)N | 9.78802 | 3.78441 | 2.84416 | 3.499 | 42.54 | -0.2438 | 0.0355 | 0.2793 | 457.447 | 0.101847 | -248.448467 | -248.441988 | -248.441044 | -248.478935 | 21.374 | -1,103.03532 | -1,109.634205 | -1,116.154651 | -1,029.156176 |
gdb_74 | CC(=O)NC | 10.01185 | 3.84195 | 2.87635 | 3.5402 | 43.61 | -0.2418 | 0.0387 | 0.2805 | 458.9803 | 0.101735 | -248.443503 | -248.436899 | -248.435955 | -248.474272 | 20.967 | -1,099.920366 | -1,106.440812 | -1,112.961258 | -1,026.230101 |
gdb_75 | CNC(=O)N | 10.44045 | 4.04692 | 2.98547 | 3.5648 | 39.51 | -0.2436 | 0.0599 | 0.3034 | 428.404 | 0.091713 | -264.504487 | -264.498452 | -264.497508 | -264.533633 | 20.274 | -989.584203 | -995.572521 | -1,001.499971 | -921.252865 |
gdb_76 | COC(C)=N | 9.69683 | 4.1533 | 3.01703 | 1.1876 | 43.57 | -0.2595 | 0.0352 | 0.2948 | 443.1687 | 0.102062 | -248.416462 | -248.410358 | -248.409414 | -248.445651 | 20.256 | -1,082.951895 | -1,089.786095 | -1,096.306541 | -1,008.270166 |
gdb_77 | CC(=O)OC | 10.20392 | 4.16834 | 3.07281 | 1.7569 | 39.33 | -0.2685 | 0.0174 | 0.2859 | 427.6606 | 0.089436 | -268.32127 | -268.315051 | -268.314106 | -268.351214 | 19.501 | -1,035.488996 | -1,041.362481 | -1,047.289303 | -968.018601 |
gdb_78 | COC(=O)N | 10.68182 | 4.39532 | 3.17969 | 2.329 | 35.5 | -0.2669 | 0.0575 | 0.3244 | 398.5908 | 0.079271 | -284.385189 | -284.379361 | -284.378417 | -284.414085 | 19.084 | -926.994573 | -932.224233 | -937.558687 | -865.243922 |
gdb_79 | C(C(=O)N)O | 10.20696 | 3.93135 | 2.9219 | 4.5676 | 35.87 | -0.246 | 0.0273 | 0.2733 | 418.5967 | 0.078222 | -284.360325 | -284.354148 | -284.353204 | -284.390143 | 20.089 | -911.392189 | -916.402848 | -921.737302 | -850.220102 |
gdb_80 | [NH3+]CC([O-])=O | 10.14389 | 4.0714 | 3.02223 | 5.3004 | 35.19 | -0.2527 | 0.0208 | 0.2735 | 408.0279 | 0.080317 | -284.372483 | -284.367172 | -284.366228 | -284.40095 | 17.931 | -919.021443 | -924.575526 | -929.90998 | -857.001591 |
gdb_81 | CC(C)CO | 7.57282 | 3.5255 | 2.65861 | 1.3149 | 49.26 | -0.2629 | 0.0789 | 0.3418 | 516.4357 | 0.136209 | -233.551389 | -233.544542 | -233.543598 | -233.581067 | 23.924 | -1,315.881353 | -1,324.9156 | -1,333.215034 | -1,221.75814 |
gdb_82 | CC(O)CO | 6.6508 | 4.19317 | 3.39441 | 2.2854 | 42.01 | -0.2597 | 0.0631 | 0.3228 | 438.3028 | 0.11345 | -269.479234 | -269.472993 | -269.472049 | -269.508213 | 22.072 | -1,134.270208 | -1,141.906993 | -1,149.020435 | -1,052.823305 |
gdb_83 | CCC(C)C | 7.26511 | 3.32874 | 2.54491 | 0.0618 | 56.26 | -0.3085 | 0.085 | 0.3934 | 565.8412 | 0.159632 | -197.629387 | -197.622325 | -197.621381 | -197.659365 | 25.169 | -1,501.159033 | -1,511.836098 | -1,521.321524 | -1,394.109135 |
gdb_84 | CCC(C)O | 8.11598 | 3.43678 | 2.66869 | 1.3894 | 49.45 | -0.2617 | 0.0733 | 0.335 | 521.8605 | 0.136091 | -233.555951 | -233.549143 | -233.548199 | -233.585602 | 23.99 | -1,318.744049 | -1,327.802769 | -1,336.102203 | -1,224.603894 |
gdb_85 | CC(C)OC | 7.55335 | 3.78323 | 2.80566 | 1.0758 | 49.8 | -0.2476 | 0.086 | 0.3336 | 507.9614 | 0.135681 | -233.545899 | -233.539034 | -233.53809 | -233.57582 | 23.573 | -1,312.436329 | -1,321.45928 | -1,329.758714 | -1,218.465601 |
gdb_86 | CC1(CC1)C | 6.14183 | 5.17679 | 3.79297 | 0.1068 | 52.92 | -0.2633 | 0.0893 | 0.3526 | 439.1643 | 0.137025 | -196.409349 | -196.403398 | -196.402453 | -196.437676 | 22.258 | -1,363.425827 | -1,373.02295 | -1,381.321757 | -1,268.710874 |
gdb_87 | CC1(CO1)C | 6.49534 | 5.52329 | 3.9108 | 1.8235 | 45.7 | -0.2596 | 0.091 | 0.3505 | 405.521 | 0.112851 | -232.335768 | -232.329981 | -232.329037 | -232.364091 | 20.719 | -1,180.919855 | -1,188.842156 | -1,195.955598 | -1,099.317329 |
gdb_88 | CC1(CC1)O | 6.57648 | 5.31603 | 3.98453 | 1.3822 | 45.85 | -0.2494 | 0.0776 | 0.327 | 401.4888 | 0.113237 | -232.33341 | -232.327734 | -232.32679 | -232.36147 | 21.17 | -1,179.440189 | -1,187.432143 | -1,194.545585 | -1,097.672628 |
gdb_89 | N=C1CCO1 | 12.18399 | 5.1384 | 3.78868 | 2.5732 | 40.19 | -0.263 | 0.0277 | 0.2907 | 352.0378 | 0.080558 | -247.201165 | -247.196699 | -247.195755 | -247.22841 | 15.51 | -948.193709 | -954.278664 | -959.613118 | -885.663065 |
gdb_90 | C1CC(=O)C1 | 10.79571 | 4.78732 | 3.54292 | 2.7119 | 42.77 | -0.2415 | -0.0194 | 0.2222 | 379.6371 | 0.090544 | -231.15578 | -231.150804 | -231.149859 | -231.184401 | 17.076 | -1,068.318385 | -1,074.97249 | -1,080.899313 | -1,000.273819 |
gdb_91 | C1CNC1=O | 12.23436 | 4.97895 | 3.70561 | 3.6671 | 39.73 | -0.25 | 0.038 | 0.288 | 355.0934 | 0.080442 | -247.225618 | -247.220897 | -247.219953 | -247.253218 | 16.1 | -963.538187 | -969.463127 | -974.797581 | -901.230308 |
gdb_92 | C1COC1=O | 12.44643 | 5.23328 | 3.86599 | 3.9339 | 35.4 | -0.2788 | 0.0089 | 0.2878 | 336.0792 | 0.068574 | -267.106213 | -267.101929 | -267.100985 | -267.13332 | 14.483 | -900.881413 | -906.192022 | -910.93348 | -845.001737 |
gdb_93 | C1C(=O)CN1 | 11.54185 | 4.90368 | 3.63309 | 2.5257 | 39.34 | -0.2437 | -0.0258 | 0.2179 | 359.152 | 0.07965 | -247.190194 | -247.185543 | -247.184599 | -247.217688 | 16.083 | -941.309308 | -947.278174 | -952.612628 | -878.934914 |
gdb_94 | C1C(=O)CO1 | 12.18264 | 4.94228 | 3.68162 | 0.8477 | 35.94 | -0.2647 | -0.0352 | 0.2295 | 344.5473 | 0.066989 | -267.068488 | -267.063976 | -267.063032 | -267.095887 | 15.115 | -877.208636 | -882.376173 | -887.117631 | -821.512192 |
gdb_95 | CC1CCC1 | 9.63416 | 4.10254 | 3.28665 | 0.095 | 52.94 | -0.2896 | 0.0927 | 0.3823 | 455.0215 | 0.138424 | -196.407957 | -196.40245 | -196.401505 | -196.436159 | 20.299 | -1,362.552335 | -1,372.428071 | -1,380.726878 | -1,267.758943 |
gdb_96 | CC1CCO1 | 9.93129 | 4.56362 | 3.63704 | 1.6826 | 45.72 | -0.241 | 0.0915 | 0.3325 | 407.6909 | 0.11459 | -232.33123 | -232.325877 | -232.324933 | -232.359589 | 18.582 | -1,178.072219 | -1,186.266859 | -1,193.380301 | -1,096.492284 |
gdb_97 | CC1COC1 | 10.13697 | 4.32512 | 3.50912 | 1.8995 | 45.45 | -0.2419 | 0.0814 | 0.3233 | 414.1575 | 0.114694 | -232.325947 | -232.320548 | -232.319604 | -232.354576 | 18.443 | -1,174.757089 | -1,182.922863 | -1,190.036306 | -1,093.346581 |
gdb_98 | C1CC(C1)O | 10.09703 | 4.26865 | 3.40487 | 1.4604 | 45.55 | -0.256 | 0.0801 | 0.3361 | 413.9118 | 0.115063 | -232.333258 | -232.328097 | -232.327153 | -232.361103 | 19.023 | -1,179.344807 | -1,187.659929 | -1,194.773371 | -1,097.442332 |
gdb_99 | C1C(CO1)O | 10.85394 | 4.52867 | 3.62328 | 2.4158 | 38.58 | -0.2465 | 0.0604 | 0.3069 | 374.4087 | 0.091005 | -268.248371 | -268.243234 | -268.24229 | -268.276572 | 17.344 | -989.744218 | -996.296667 | -1,002.224117 | -921.180074 |
gdb_100 | CC1CC1C | 7.14221 | 4.37083 | 3.30265 | 0.1023 | 52.92 | -0.2632 | 0.094 | 0.3573 | 465.3301 | 0.137341 | -196.406419 | -196.40034 | -196.399396 | -196.435152 | 22.005 | -1,361.587226 | -1,371.104027 | -1,379.403461 | -1,267.127041 |
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