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_1600 | [NH3+]C(C#C)C([O-])=O | 4.1432 | 2.24218 | 1.53787 | 4.9929 | 52.08 | -0.2585 | 0.0077 | 0.2663 | 747.7608 | 0.089346 | -360.503506 | -360.496335 | -360.495391 | -360.534917 | 25.588 | -1,193.543453 | -1,199.708729 | -1,206.22792 | -1,115.116751 |
gdb_97873 | CCC#CCC#CCC | 6.63281 | 0.4229 | 0.40248 | 0.1317 | 97.84 | -0.2371 | 0.0448 | 0.2818 | 2,777.3687 | 0.179815 | -349.911794 | -349.900324 | -349.89938 | -349.951134 | 38.833 | -2,062.979763 | -2,074.44749 | -2,086.30239 | -1,925.296131 |
gdb_108996 | OCC1=CC2OC1C2=O | 3.31746 | 1.17406 | 1.09221 | 3.2206 | 67.93 | -0.2512 | -0.0041 | 0.2471 | 1,127.4057 | 0.111488 | -457.722025 | -457.714142 | -457.713197 | -457.755001 | 28.959 | -1,534.898309 | -1,543.283712 | -1,551.580008 | -1,432.566024 |
gdb_7769 | CC1CC(C)N=CO1 | 3.64928 | 1.66629 | 1.22332 | 2.2128 | 72.81 | -0.2443 | 0.0274 | 0.2717 | 1,024.0022 | 0.166367 | -365.092907 | -365.084946 | -365.084002 | -365.124992 | 30.218 | -1,795.197827 | -1,807.088496 | -1,817.758031 | -1,668.210086 |
gdb_81008 | CC1C2OC1(C)CC2O | 2.51105 | 1.53109 | 1.23477 | 1.7742 | 77.83 | -0.2409 | 0.0725 | 0.3134 | 1,117.8266 | 0.181947 | -424.215455 | -424.206591 | -424.205647 | -424.248193 | 34.991 | -1,980.178068 | -1,993.279828 | -2,005.134728 | -1,837.839574 |
gdb_109946 | CCC1C(O)CC11CO1 | 2.26434 | 1.34456 | 1.00508 | 1.1231 | 78.34 | -0.2558 | 0.0541 | 0.3099 | 1,266.324 | 0.180786 | -424.193193 | -424.183671 | -424.182726 | -424.227747 | 35.7 | -1,966.208463 | -1,978.897322 | -1,990.751595 | -1,825.009525 |
gdb_93881 | OC1CCC(O)C1C#C | 2.107 | 1.58049 | 1.13557 | 1.4859 | 75.51 | -0.2531 | 0.0318 | 0.2849 | 1,132.1991 | 0.158664 | -423.000713 | -422.991522 | -422.990578 | -423.034727 | 34.944 | -1,845.76815 | -1,856.88761 | -1,867.556518 | -1,717.60132 |
gdb_117144 | CN(C=O)C(=O)CCO | 4.29569 | 0.76143 | 0.65468 | 3.1442 | 71.02 | -0.2577 | -0.0309 | 0.2269 | 1,637.6027 | 0.145357 | -476.269483 | -476.259221 | -476.258277 | -476.305715 | 35.001 | -1,729.14372 | -1,738.70131 | -1,748.777222 | -1,608.490055 |
gdb_80859 | CC1C2CC1(C)C(C)O2 | 2.20808 | 1.62854 | 1.34945 | 1.6583 | 84.99 | -0.2304 | 0.0805 | 0.3109 | 1,125.3981 | 0.205569 | -388.283838 | -388.274747 | -388.273803 | -388.316705 | 36.16 | -2,159.422249 | -2,174.159298 | -2,187.20019 | -2,004.049765 |
gdb_99955 | CC(C)(CO)C(=O)C=O | 2.64568 | 1.17133 | 0.99176 | 1.558 | 72.18 | -0.249 | -0.0948 | 0.1542 | 1,247.0862 | 0.154754 | -460.177599 | -460.166925 | -460.16598 | -460.213151 | 37.642 | -1,820.089855 | -1,830.278091 | -1,840.946371 | -1,692.632109 |
gdb_120694 | CCCC1CC1C(C)=O | 3.02289 | 0.81121 | 0.72699 | 2.5419 | 88.17 | -0.2397 | -0.0097 | 0.23 | 1,703.6172 | 0.203713 | -388.313834 | -388.303204 | -388.30226 | -388.350377 | 38.278 | -2,178.245009 | -2,192.016321 | -2,205.057213 | -2,025.179248 |
gdb_27683 | Cc1c(oc(n1)O)C#C | 2.83782 | 1.35998 | 0.92464 | 1.9344 | 76.07 | -0.2139 | -0.0174 | 0.1965 | 1,185.4497 | 0.099529 | -436.699784 | -436.691421 | -436.690477 | -436.732664 | 30.773 | -1,509.013563 | -1,516.209209 | -1,523.913137 | -1,413.254434 |
gdb_36479 | N#CCC1OCC1C#N | 2.93465 | 1.10019 | 0.86 | 4.1357 | 69.99 | -0.2901 | -0.009 | 0.2811 | 1,273.0525 | 0.11262 | -416.810921 | -416.802382 | -416.801437 | -416.845598 | 29.396 | -1,566.482092 | -1,574.455849 | -1,582.752146 | -1,465.113033 |
gdb_69534 | CC12CC1C1(O)CC2C1 | 2.93541 | 1.53087 | 1.37169 | 1.3443 | 81.53 | -0.2406 | 0.0778 | 0.3184 | 1,048.8585 | 0.18354 | -387.057099 | -387.049245 | -387.0483 | -387.088614 | 33.163 | -2,017.484106 | -2,031.220278 | -2,043.07455 | -1,874.634192 |
gdb_91688 | CC1CC2CN1C2C=O | 3.34576 | 1.2468 | 1.1257 | 2.5576 | 78.87 | -0.2391 | -0.0278 | 0.2113 | 1,158.9856 | 0.171726 | -403.121684 | -403.113546 | -403.112602 | -403.154574 | 31.441 | -1,909.407603 | -1,922.076382 | -1,933.338286 | -1,773.797888 |
gdb_26103 | CC(C)(c1c[nH]cn1)O | 3.18308 | 1.21788 | 1.08814 | 3.5357 | 77.15 | -0.2207 | 0.0315 | 0.2522 | 1,184.024 | 0.159222 | -419.253878 | -419.244821 | -419.243877 | -419.287426 | 34.583 | -1,843.756356 | -1,854.959275 | -1,865.628183 | -1,714.936916 |
gdb_114297 | COC1CN2C(C#N)C12 | 2.3397 | 1.60692 | 1.17055 | 3.6652 | 72.66 | -0.2559 | 0.0111 | 0.267 | 1,084.4385 | 0.135779 | -417.953475 | -417.945081 | -417.944137 | -417.986862 | 30.541 | -1,655.59339 | -1,665.435241 | -1,674.918157 | -1,540.043883 |
gdb_64012 | CC1(CC=CC(=O)N1)C | 2.52297 | 1.45253 | 1.16105 | 4.2931 | 81.37 | -0.2368 | -0.03 | 0.2068 | 1,145.2716 | 0.171441 | -403.209093 | -403.200348 | -403.199404 | -403.241927 | 34.364 | -1,964.257537 | -1,976.545418 | -1,987.807322 | -1,828.612682 |
gdb_127632 | Cn1c2c(cn1)OCO2 | 3.36397 | 1.64664 | 1.12545 | 2.376 | 67.93 | -0.1938 | 0.0277 | 0.2215 | 1,019.9008 | 0.114434 | -453.920636 | -453.913044 | -453.912099 | -453.953527 | 27.133 | -1,498.653389 | -1,507.22077 | -1,515.517066 | -1,395.907576 |
gdb_58307 | CC(O)C(O)CC1CO1 | 3.09624 | 0.84513 | 0.7403 | 1.6762 | 75.35 | -0.2529 | 0.064 | 0.3168 | 1,589.4469 | 0.179528 | -461.335052 | -461.324593 | -461.323648 | -461.371119 | 37.935 | -1,918.550409 | -1,930.650665 | -1,942.504938 | -1,778.044869 |
gdb_70533 | CC12CC(=O)CCC1O2 | 2.60143 | 1.46618 | 1.09882 | 2.1709 | 74.41 | -0.2396 | -0.0164 | 0.2231 | 1,137.4064 | 0.158687 | -423.048891 | -423.040512 | -423.039568 | -423.082288 | 32.2 | -1,876.000279 | -1,887.629276 | -1,898.298184 | -1,747.446275 |
gdb_14359 | C1C2CC11OC=NC21 | 4.50208 | 2.33348 | 2.06391 | 1.6134 | 64.14 | -0.255 | 0.0054 | 0.2604 | 691.9437 | 0.12164 | -362.582174 | -362.576849 | -362.575905 | -362.611239 | 22.469 | -1,475.393513 | -1,485.384084 | -1,493.681636 | -1,373.252618 |
gdb_92142 | OC1CC2OC3C(O2)C13 | 2.96266 | 1.76136 | 1.56664 | 1.6198 | 65.67 | -0.2272 | 0.0722 | 0.2994 | 899.2108 | 0.138275 | -458.946253 | -458.939485 | -458.93854 | -458.977555 | 27.437 | -1,675.260777 | -1,686.122958 | -1,695.605247 | -1,558.50708 |
gdb_95310 | CC1OCC2CC1CO2 | 2.6472 | 1.67886 | 1.4322 | 2.0597 | 77.32 | -0.2376 | 0.0793 | 0.3169 | 1,022.2024 | 0.185449 | -424.241949 | -424.234367 | -424.233423 | -424.273564 | 30.873 | -1,996.803291 | -2,010.709518 | -2,022.564418 | -1,853.760105 |
gdb_89853 | CC1OC2(CC2)CC=C1 | 2.70052 | 1.47773 | 1.11862 | 1.0094 | 84.5 | -0.2401 | 0.0238 | 0.2639 | 1,172.3372 | 0.182681 | -387.090212 | -387.08179 | -387.080845 | -387.122895 | 33.619 | -2,038.262811 | -2,051.642558 | -2,063.496831 | -1,896.145828 |
gdb_69721 | OC12CC1N1C2CC1=O | 3.77031 | 1.41323 | 1.24172 | 3.3512 | 68.41 | -0.2361 | -0.0086 | 0.2275 | 996.7943 | 0.124149 | -437.838304 | -437.83104 | -437.830096 | -437.869802 | 28.898 | -1,595.59349 | -1,605.255873 | -1,614.145793 | -1,485.596182 |
gdb_72732 | OC12CCC11CCC2O1 | 2.71416 | 1.95503 | 1.58074 | 1.7493 | 74.89 | -0.2262 | 0.0513 | 0.2776 | 918.8143 | 0.16027 | -422.917403 | -422.910432 | -422.909488 | -422.948041 | 30.321 | -1,793.490375 | -1,806.002905 | -1,816.671813 | -1,663.205074 |
gdb_128625 | COc1nc(no1)C#N | 7.24996 | 0.93291 | 0.83093 | 6.1737 | 63.97 | -0.2897 | -0.0664 | 0.2232 | 1,273.8053 | 0.077661 | -468.801506 | -468.793808 | -468.792864 | -468.834319 | 26.368 | -1,275.636691 | -1,281.471269 | -1,287.989205 | -1,192.590267 |
gdb_24490 | c1cnc2c(n1)CC=C2 | 3.86943 | 1.69923 | 1.18934 | 1.2819 | 81.48 | -0.2364 | -0.0489 | 0.1875 | 971.6227 | 0.116665 | -379.74095 | -379.734866 | -379.733921 | -379.771237 | 24.727 | -1,659.250513 | -1,668.765432 | -1,677.061728 | -1,555.382713 |
gdb_19392 | O=C1N2CC2C11CC1 | 3.29834 | 2.25767 | 1.62528 | 4.0395 | 65.94 | -0.2433 | -0.0111 | 0.2322 | 804.5481 | 0.119267 | -362.626051 | -362.619355 | -362.618411 | -362.656834 | 25.659 | -1,502.926726 | -1,512.056982 | -1,520.354533 | -1,401.863891 |
gdb_118575 | CCCC(CCO)OC | 2.68811 | 0.70602 | 0.5859 | 1.2276 | 86.36 | -0.2438 | 0.0784 | 0.3222 | 1,978.0506 | 0.226084 | -426.617813 | -426.605776 | -426.604832 | -426.656141 | 41.874 | -2,231.976094 | -2,246.64098 | -2,260.867864 | -2,066.403452 |
gdb_77432 | CC12CC(=O)C1(C)C2O | 2.34325 | 1.4944 | 1.20155 | 4.0009 | 77.34 | -0.2363 | -0.0062 | 0.2301 | 1,117.8546 | 0.156457 | -423.023932 | -423.014329 | -423.013385 | -423.057957 | 35.46 | -1,860.338282 | -1,871.199208 | -1,881.868116 | -1,732.178354 |
gdb_4163 | OCC1OCC1=NO | 4.66134 | 1.21678 | 1.02153 | 2.1034 | 61.6 | -0.2513 | -0.0099 | 0.2414 | 1,095.7539 | 0.117389 | -436.858212 | -436.850107 | -436.849163 | -436.891167 | 28.842 | -1,375.258137 | -1,383.502978 | -1,391.800529 | -1,275.046205 |
gdb_101658 | CCC(C)CN(C)C=O | 3.25532 | 0.73247 | 0.68688 | 3.9381 | 87.71 | -0.2372 | 0.0296 | 0.2668 | 1,777.7361 | 0.215524 | -405.583191 | -405.571824 | -405.57088 | -405.620531 | 40.13 | -2,198.322159 | -2,212.518923 | -2,226.152811 | -2,038.762936 |
gdb_103061 | OCC1(C#N)C2CCC12 | 2.4804 | 1.45037 | 1.09871 | 3.6175 | 76.62 | -0.2712 | 0.0225 | 0.2937 | 1,135.8726 | 0.148116 | -401.925006 | -401.916472 | -401.915528 | -401.958487 | 31.971 | -1,786.333008 | -1,796.976188 | -1,807.0521 | -1,664.465112 |
gdb_38626 | C1C2CC3C4CCC13C24 | 3.28839 | 1.91464 | 1.6141 | 0.0796 | 85.19 | -0.2518 | 0.0983 | 0.3501 | 920.4326 | 0.187615 | -349.925133 | -349.919017 | -349.918073 | -349.955056 | 27.657 | -2,071.350106 | -2,086.177516 | -2,098.032416 | -1,927.757221 |
gdb_32387 | CNc1coc(n1)C#N | 6.56735 | 0.89584 | 0.79433 | 5.842 | 75.42 | -0.222 | -0.0575 | 0.1645 | 1,359.9733 | 0.101851 | -432.89845 | -432.890342 | -432.889398 | -432.931475 | 28.853 | -1,472.803156 | -1,480.158189 | -1,487.862117 | -1,376.774826 |
gdb_75233 | NC1=NCC2(OC12)C=O | 3.83426 | 1.18599 | 1.05754 | 3.7483 | 68.3 | -0.2449 | -0.0452 | 0.1997 | 1,119.2212 | 0.112658 | -453.944652 | -453.9369 | -453.935956 | -453.976927 | 29.278 | -1,513.723645 | -1,522.190624 | -1,530.487548 | -1,410.591286 |
gdb_3264 | C1CCC=CCC1 | 3.17121 | 3.13517 | 1.74776 | 0.2821 | 72.17 | -0.2334 | 0.0242 | 0.2576 | 773.2471 | 0.174551 | -273.802095 | -273.795337 | -273.794393 | -273.832657 | 26.414 | -1,801.838755 | -1,814.484944 | -1,825.155107 | -1,676.901086 |
gdb_46207 | O=C1CCC11C2CCN12 | 3.00351 | 1.58602 | 1.24538 | 1.9055 | 77.52 | -0.2402 | -0.0312 | 0.2091 | 1,039.1092 | 0.147846 | -401.90906 | -401.901322 | -401.900377 | -401.941536 | 29.799 | -1,776.326749 | -1,787.469427 | -1,797.544711 | -1,653.828207 |
gdb_13824 | CC(=O)C1=CCOC1 | 4.49485 | 1.45126 | 1.12 | 1.2322 | 68.9 | -0.244 | -0.0559 | 0.188 | 1,028.5757 | 0.12943 | -383.762243 | -383.754268 | -383.753324 | -383.795311 | 27.939 | -1,600.31675 | -1,609.532975 | -1,618.423522 | -1,494.054376 |
gdb_110685 | COC1C2C3CCN2C13 | 4.78091 | 1.12917 | 1.07032 | 1.1574 | 79.48 | -0.2327 | 0.0886 | 0.3213 | 1,202.8511 | 0.17253 | -403.07734 | -403.069667 | -403.068722 | -403.109635 | 30.02 | -1,881.581344 | -1,894.541915 | -1,905.803191 | -1,745.598261 |
gdb_36628 | C#CCNC1=NCCO1 | 3.95742 | 0.89265 | 0.86456 | 1.3587 | 75.98 | -0.2196 | 0.0358 | 0.2554 | 1,394.5164 | 0.136451 | -417.987302 | -417.978367 | -417.977423 | -418.022664 | 31.563 | -1,676.820137 | -1,686.322506 | -1,695.805422 | -1,562.50996 |
gdb_27121 | c1[nH]c(c(n1)N)NC=O | 3.20652 | 1.32034 | 0.93985 | 1.8925 | 72.28 | -0.2028 | -0.0044 | 0.1983 | 1,164.0853 | 0.115554 | -450.188526 | -450.180503 | -450.179559 | -450.221424 | 29.359 | -1,505.881665 | -1,514.177962 | -1,522.474886 | -1,402.780054 |
gdb_102761 | OCC(CN1CC1)C=O | 3.32905 | 0.83604 | 0.73944 | 3.8028 | 76.64 | -0.2433 | -0.0323 | 0.211 | 1,563.2714 | 0.169344 | -440.253354 | -440.243685 | -440.24274 | -440.288888 | 34.583 | -1,855.35586 | -1,867.063296 | -1,878.324572 | -1,721.149255 |
gdb_13235 | C#CCOC1COC1 | 7.58427 | 0.90471 | 0.86728 | 2.0085 | 67.5 | -0.2512 | 0.0252 | 0.2764 | 1,294.4459 | 0.128289 | -383.659954 | -383.65161 | -383.650666 | -383.693924 | 28.951 | -1,536.129482 | -1,545.114156 | -1,554.004703 | -1,430.433121 |
gdb_20730 | Cc1c(c([nH]n1)N)N | 3.32912 | 1.99062 | 1.26677 | 2.108 | 67.82 | -0.1955 | 0.0459 | 0.2413 | 936.3563 | 0.132374 | -376.120024 | -376.111619 | -376.110675 | -376.152442 | 30.748 | -1,503.077328 | -1,512.022469 | -1,520.913016 | -1,395.686693 |
gdb_51719 | O=COC1CCC(=O)C1 | 4.97558 | 0.78721 | 0.70745 | 2.7664 | 70.72 | -0.2539 | -0.0317 | 0.2222 | 1,512.8151 | 0.134873 | -459.019651 | -459.011082 | -459.010137 | -459.054449 | 30.541 | -1,721.318683 | -1,731.05072 | -1,740.533008 | -1,606.758757 |
gdb_71140 | CC12CC3C(N13)C(=O)C2 | 3.01936 | 1.64505 | 1.33574 | 2.7931 | 75.46 | -0.2438 | -0.0213 | 0.2225 | 993.879 | 0.148417 | -401.946029 | -401.938674 | -401.93773 | -401.977495 | 29.651 | -1,799.52513 | -1,810.908143 | -1,820.984055 | -1,676.392804 |
gdb_17828 | OC1CC1C1CCO1 | 3.95825 | 1.61039 | 1.37998 | 3.3001 | 67.36 | -0.2262 | 0.0668 | 0.2929 | 944.222 | 0.154282 | -384.899212 | -384.891573 | -384.890629 | -384.931612 | 28.763 | -1,685.92341 | -1,697.127583 | -1,707.204123 | -1,565.870898 |
gdb_114157 | OCC1CC2(CC12)C#C | 4.6554 | 0.89709 | 0.82171 | 1.9036 | 84.25 | -0.2296 | 0.0397 | 0.2694 | 1,408.1827 | 0.157939 | -385.822349 | -385.813292 | -385.812347 | -385.856098 | 34.469 | -1,870.518988 | -1,881.723161 | -1,892.391441 | -1,742.441891 |
gdb_56987 | NC(C#N)C1CC2OC12 | 2.92823 | 1.24897 | 0.98808 | 5.3249 | 71.87 | -0.255 | 0.0229 | 0.2779 | 1,185.5987 | 0.136227 | -417.965518 | -417.957102 | -417.956158 | -417.99894 | 31.213 | -1,663.150481 | -1,672.978527 | -1,682.461443 | -1,547.622937 |
gdb_89952 | CC1CC2(CCC12)C=O | 2.53697 | 1.40478 | 1.0687 | 2.7956 | 83.55 | -0.2428 | -0.0232 | 0.2196 | 1,202.3849 | 0.182103 | -387.082064 | -387.073233 | -387.072289 | -387.115779 | 33.603 | -2,033.149868 | -2,046.272964 | -2,058.127864 | -1,891.680474 |
gdb_54600 | [O-]C(=O)C12CCC1C[NH2+]2 | 2.66927 | 1.58268 | 1.18819 | 5.0397 | 71.1 | -0.2441 | 0.0063 | 0.2505 | 1,061.1327 | 0.149439 | -439.089286 | -439.081491 | -439.080547 | -439.122041 | 29.847 | -1,752.744334 | -1,763.850615 | -1,773.926527 | -1,630.164843 |
gdb_72781 | CC12NCC1=CCC2=O | 2.36521 | 1.77862 | 1.389 | 2.546 | 78.54 | -0.2308 | -0.0209 | 0.2099 | 1,005.0913 | 0.147739 | -401.92984 | -401.921708 | -401.920764 | -401.962428 | 31.208 | -1,789.366386 | -1,800.261825 | -1,810.337737 | -1,666.938125 |
gdb_31402 | CCC1=NC(=N)OC=C1 | 2.9296 | 1.32614 | 0.92319 | 4.6927 | 80.29 | -0.2306 | -0.0564 | 0.1742 | 1,243.0024 | 0.136265 | -418.044884 | -418.036571 | -418.035627 | -418.078479 | 30.671 | -1,712.95336 | -1,722.84604 | -1,732.328956 | -1,597.534375 |
gdb_128525 | COc1c(noc1N)N | 2.02024 | 1.84881 | 1.02221 | 3.2022 | 68.91 | -0.2037 | 0.0286 | 0.2323 | 1,131.1676 | 0.124286 | -471.180807 | -471.171742 | -471.170798 | -471.21455 | 33.021 | -1,512.966242 | -1,521.497227 | -1,530.387147 | -1,403.761478 |
gdb_59642 | CC(C)C1CCC(O)C1 | 2.83519 | 1.00558 | 0.87054 | 1.3218 | 88.64 | -0.2593 | 0.0744 | 0.3337 | 1,481.7124 | 0.229278 | -389.515218 | -389.505163 | -389.504219 | -389.550329 | 38.772 | -2,304.272661 | -2,320.181897 | -2,334.408781 | -2,136.937346 |
gdb_39426 | C1OCC2NC2C2NC12 | 2.42581 | 1.93884 | 1.29444 | 2.2107 | 74.92 | -0.2399 | 0.0611 | 0.301 | 1,003.9978 | 0.162985 | -419.13985 | -419.132608 | -419.131664 | -419.171312 | 29.303 | -1,772.20276 | -1,784.544607 | -1,795.213515 | -1,642.074336 |
gdb_50243 | O=CC1CC2C=CCC12 | 2.75051 | 1.43059 | 1.18768 | 2.9539 | 80.07 | -0.242 | -0.0217 | 0.2204 | 1,095.8995 | 0.160435 | -385.898821 | -385.891031 | -385.890086 | -385.93186 | 29.893 | -1,918.505856 | -1,930.505083 | -1,941.173364 | -1,789.983228 |
gdb_69667 | CC12OC1C1=CCCC21 | 3.61527 | 1.40062 | 1.17456 | 1.5012 | 82.26 | -0.2318 | 0.0065 | 0.2383 | 1,099.6274 | 0.159524 | -385.842509 | -385.83481 | -385.833866 | -385.874342 | 30.708 | -1,883.169569 | -1,895.2259 | -1,905.894808 | -1,753.890165 |
gdb_43462 | O=C1CC(=O)C2(CN2)C1 | 2.96008 | 1.41111 | 1.04322 | 1.4236 | 69.8 | -0.2498 | -0.0534 | 0.1964 | 1,106.1999 | 0.12376 | -437.909821 | -437.901873 | -437.900929 | -437.943989 | 29.496 | -1,640.471051 | -1,649.704218 | -1,658.594138 | -1,532.149192 |
gdb_3941 | OC1=NNC(=N)N1 | 7.36164 | 2.24151 | 1.72172 | 2.0759 | 49.13 | -0.1974 | 0.0457 | 0.2431 | 657.7641 | 0.080647 | -372.765028 | -372.759054 | -372.75811 | -372.794502 | 22.518 | -1,048.171581 | -1,054.198177 | -1,060.124372 | -974.546577 |
gdb_35189 | C#CC1NC11CC2OC12 | 3.61523 | 1.16291 | 1.07753 | 1.5426 | 75.82 | -0.2442 | 0.0322 | 0.2764 | 1,141.4207 | 0.122855 | -400.6345 | -400.626697 | -400.625752 | -400.66693 | 30.248 | -1,604.380498 | -1,613.705282 | -1,622.594574 | -1,495.224053 |
gdb_89995 | OC1CC2(COC2)C1O | 3.422 | 1.16215 | 1.02506 | 1.366 | 70.75 | -0.2446 | 0.0465 | 0.2911 | 1,192.1131 | 0.158529 | -460.117019 | -460.108175 | -460.107231 | -460.151092 | 32.896 | -1,782.075359 | -1,793.411937 | -1,804.080845 | -1,653.689528 |
gdb_59853 | CC(C)OC(=O)C(=O)C | 3.22315 | 0.93515 | 0.81181 | 1.4846 | 73.81 | -0.2484 | -0.0669 | 0.1815 | 1,489.5147 | 0.154854 | -460.221831 | -460.211161 | -460.210217 | -460.258843 | 36.767 | -1,847.845833 | -1,858.036579 | -1,868.705487 | -1,721.30425 |
gdb_22945 | ON=C1CNC1CC#C | 4.15048 | 0.85139 | 0.73012 | 1.2935 | 79.37 | -0.2337 | -0.0038 | 0.2299 | 1,492.3015 | 0.133988 | -417.900682 | -417.891429 | -417.890485 | -417.935254 | 33.753 | -1,622.465308 | -1,631.768129 | -1,641.251045 | -1,507.659398 |
gdb_120125 | COCC1C2OC(=N)C12 | 3.54875 | 0.95596 | 0.88822 | 1.8778 | 74.61 | -0.2591 | 0.0161 | 0.2752 | 1,369.7748 | 0.14675 | -439.036412 | -439.027757 | -439.026813 | -439.070661 | 31.431 | -1,719.565423 | -1,730.132047 | -1,740.207959 | -1,597.923431 |
gdb_48577 | O=CC12CC(C1)(O2)C=O | 5.31121 | 0.94655 | 0.9258 | 0.5897 | 67.92 | -0.2603 | -0.0582 | 0.2021 | 1,232.8435 | 0.10898 | -457.699603 | -457.691132 | -457.690188 | -457.734214 | 29.577 | -1,520.828302 | -1,528.84473 | -1,537.141654 | -1,419.521994 |
gdb_98659 | CCC(=O)C1CC(C)O1 | 3.06544 | 0.9569 | 0.86518 | 1.7384 | 79.16 | -0.2325 | -0.0136 | 0.2189 | 1,466.812 | 0.179829 | -424.238831 | -424.228677 | -424.227733 | -424.27582 | 35.974 | -1,994.846718 | -2,007.138992 | -2,018.993892 | -1,855.175765 |
gdb_85143 | CN1CC(=O)C12CCC2 | 2.15102 | 1.74506 | 1.1673 | 2.5931 | 80.17 | -0.2214 | -0.0207 | 0.2007 | 1,125.2176 | 0.170036 | -403.130711 | -403.121908 | -403.120964 | -403.164178 | 33.167 | -1,915.072127 | -1,927.323612 | -1,938.585517 | -1,779.824484 |
gdb_32882 | c1c(nc([nH]1)CCO)N | 4.44449 | 0.79924 | 0.7147 | 2.5773 | 76.3 | -0.182 | 0.0371 | 0.219 | 1,561.5068 | 0.149108 | -435.300612 | -435.291333 | -435.290389 | -435.335623 | 33.826 | -1,724.478191 | -1,734.652622 | -1,744.728534 | -1,602.95417 |
gdb_9877 | CC1(CC1)CCC#N | 4.78783 | 0.98177 | 0.91368 | 4.2576 | 76.18 | -0.2823 | 0.0388 | 0.3211 | 1,294.202 | 0.164965 | -327.939461 | -327.930701 | -327.929757 | -327.97306 | 32.135 | -1,835.584934 | -1,846.97485 | -1,857.644386 | -1,709.803265 |
gdb_59259 | CC(O)C1C2COC12C | 2.54986 | 1.27604 | 1.05663 | 1.6596 | 79.1 | -0.2288 | 0.0764 | 0.3052 | 1,249.984 | 0.18046 | -424.186036 | -424.176375 | -424.17543 | -424.22049 | 36.212 | -1,961.717381 | -1,974.319017 | -1,986.173289 | -1,820.455692 |
gdb_62256 | CC(CCOC=O)C=O | 3.65392 | 0.59815 | 0.53643 | 3.496 | 75 | -0.2593 | -0.0329 | 0.2264 | 1,972.4944 | 0.155599 | -460.193868 | -460.183268 | -460.182324 | -460.232155 | 35.2 | -1,830.298798 | -1,840.53347 | -1,851.202378 | -1,704.55729 |
gdb_45628 | C1CC1C2=NCC(=O)O2 | 5.07485 | 0.99978 | 0.89861 | 2.7654 | 71.41 | -0.2677 | -0.0218 | 0.2459 | 1,274.1282 | 0.125049 | -437.930054 | -437.922384 | -437.92144 | -437.963282 | 28.329 | -1,653.16744 | -1,662.575055 | -1,671.464975 | -1,544.255723 |
gdb_37179 | C1CC23CC(C4OC24)C13 | 3.76613 | 1.62396 | 1.47451 | 1.9713 | 77.63 | -0.2482 | 0.0698 | 0.318 | 941.2037 | 0.162031 | -385.796841 | -385.790609 | -385.789665 | -385.826931 | 27.639 | -1,854.512488 | -1,867.489374 | -1,878.158282 | -1,724.139336 |
gdb_85061 | CC1OC(=O)C(C)C1C | 2.3337 | 1.52108 | 1.07436 | 4.2901 | 78.04 | -0.2582 | 0.0181 | 0.2764 | 1,199.0943 | 0.182185 | -424.291884 | -424.2826 | -424.281656 | -424.325514 | 35.271 | -2,028.137953 | -2,040.97616 | -2,052.83106 | -1,886.359197 |
gdb_127728 | Cn1c(c(nn1)C=O)N | 3.48777 | 1.25186 | 0.92753 | 8.2779 | 73.34 | -0.2395 | -0.0372 | 0.2023 | 1,190.4152 | 0.112478 | -450.132619 | -450.123978 | -450.123033 | -450.166045 | 30.563 | -1,470.79952 | -1,478.708016 | -1,487.004312 | -1,368.029233 |
gdb_21552 | NC1=CC(=N)C=NN1 | 3.94691 | 1.89434 | 1.28286 | 4.6319 | 71.17 | -0.1979 | -0.0253 | 0.1726 | 889.0803 | 0.110363 | -374.908571 | -374.90168 | -374.900736 | -374.939381 | 26.598 | -1,370.731287 | -1,378.849371 | -1,386.553927 | -1,275.702579 |
gdb_40167 | C1CC11COC2CN1C2 | 3.06227 | 1.62743 | 1.42141 | 0.2925 | 78.28 | -0.2138 | 0.0886 | 0.3023 | 996.1436 | 0.173208 | -403.090428 | -403.083247 | -403.082303 | -403.121661 | 29.999 | -1,889.794182 | -1,903.063487 | -1,914.325391 | -1,753.144684 |
gdb_19381 | N=C1N2CC2C11CO1 | 3.33507 | 2.29851 | 1.62344 | 3.3626 | 63.76 | -0.2541 | -0.0131 | 0.241 | 786.2348 | 0.107314 | -378.644354 | -378.637828 | -378.636883 | -378.674955 | 24.92 | -1,365.807851 | -1,374.155604 | -1,381.859532 | -1,271.008184 |
gdb_17431 | CC1C2C3CC1(C)C23 | 2.60117 | 2.52891 | 1.82515 | 0.2712 | 77.96 | -0.241 | 0.0902 | 0.3312 | 854.2762 | 0.177352 | -311.829224 | -311.821719 | -311.820775 | -311.860312 | 30.234 | -1,915.014396 | -1,928.081016 | -1,939.343547 | -1,781.279678 |
gdb_67989 | CC12CC(=O)C3CC1N23 | 2.92477 | 1.70397 | 1.28151 | 2.8535 | 74.99 | -0.2404 | -0.0219 | 0.2184 | 1,006.9257 | 0.148497 | -401.941278 | -401.933855 | -401.932911 | -401.972904 | 29.631 | -1,796.543834 | -1,807.884177 | -1,817.960089 | -1,673.51191 |
gdb_56193 | CC(=O)COC1COC1 | 4.89329 | 0.7035 | 0.65137 | 3.8964 | 73.23 | -0.25 | -0.0167 | 0.2333 | 1,718.0038 | 0.155858 | -460.139869 | -460.129929 | -460.128985 | -460.177032 | 33.585 | -1,796.41394 | -1,807.062768 | -1,817.731676 | -1,669.967111 |
gdb_68878 | CC12CC1(C)C1OCC21 | 2.29837 | 1.7854 | 1.38926 | 1.6476 | 82.26 | -0.2392 | 0.0819 | 0.3211 | 1,052.8425 | 0.18239 | -387.052966 | -387.044453 | -387.043509 | -387.085517 | 33.376 | -2,014.890611 | -2,028.213254 | -2,040.068155 | -1,872.690796 |
gdb_26811 | C(#N)c1[nH]c(c(n1)N)O | 3.86726 | 1.12819 | 0.87745 | 5.1929 | 71.72 | -0.2218 | -0.0322 | 0.1897 | 1,206.5314 | 0.091317 | -448.97141 | -448.963478 | -448.962534 | -449.003894 | 29.116 | -1,369.982041 | -1,376.558336 | -1,383.669268 | -1,279.991603 |
gdb_53030 | CC#CC12OC3C1OC23 | 4.24764 | 1.00393 | 0.89649 | 1.2422 | 76.55 | -0.243 | 0.0075 | 0.2504 | 1,305.4907 | 0.109739 | -420.479321 | -420.471307 | -420.470363 | -420.513998 | 29.072 | -1,519.275218 | -1,527.579044 | -1,535.875968 | -1,418.266349 |
gdb_37293 | C1C2C3C4COC4C3N12 | 3.18258 | 1.76964 | 1.65451 | 2.5954 | 73.27 | -0.2227 | 0.0449 | 0.2676 | 889.9865 | 0.150107 | -401.826762 | -401.820373 | -401.819429 | -401.857215 | 26.904 | -1,724.684014 | -1,736.673201 | -1,746.749113 | -1,600.916021 |
gdb_114136 | OCC1CC2(CO)NC12 | 4.95451 | 0.8478 | 0.79309 | 3.7712 | 75.53 | -0.2185 | 0.0573 | 0.2757 | 1,460.6181 | 0.170528 | -440.225201 | -440.215726 | -440.214782 | -440.259654 | 34.935 | -1,837.689599 | -1,849.518772 | -1,860.780676 | -1,702.804657 |
gdb_114744 | COC1CC2CC2C1C | 2.22361 | 1.56153 | 1.17983 | 1.1537 | 85.23 | -0.2463 | 0.0775 | 0.3238 | 1,187.1374 | 0.206483 | -388.286592 | -388.277494 | -388.27655 | -388.320064 | 35.293 | -2,161.150409 | -2,175.883065 | -2,188.923957 | -2,006.157568 |
gdb_26784 | Cc1c(cc([nH]1)C#N)O | 3.6876 | 1.0869 | 0.84389 | 4.0051 | 80.26 | -0.2076 | -0.0218 | 0.1858 | 1,283.5639 | 0.112877 | -416.866084 | -416.857244 | -416.8563 | -416.899909 | 31.592 | -1,601.097371 | -1,608.882248 | -1,617.179172 | -1,499.193675 |
gdb_126652 | CCCNc1conn1 | 6.44926 | 0.67893 | 0.6233 | 4.6739 | 75.55 | -0.2183 | -0.0297 | 0.1886 | 1,757.9347 | 0.14727 | -435.239981 | -435.230995 | -435.230051 | -435.274921 | 31.95 | -1,686.431693 | -1,696.789984 | -1,706.865896 | -1,564.863119 |
gdb_114221 | CCC1OC2(CC2)C=C1 | 3.20743 | 1.15393 | 0.95619 | 1.2404 | 86.79 | -0.2091 | 0.0169 | 0.2261 | 1,321.2849 | 0.181697 | -387.08756 | -387.078667 | -387.077722 | -387.121473 | 34.23 | -2,036.598657 | -2,049.682847 | -2,061.53712 | -1,895.25351 |
gdb_120896 | COCC1CC2(CC2)O1 | 5.27416 | 0.74156 | 0.7337 | 1.2418 | 80.43 | -0.2266 | 0.0745 | 0.301 | 1,647.2616 | 0.18079 | -424.179555 | -424.170068 | -424.169123 | -424.214878 | 34.606 | -1,957.650495 | -1,970.361317 | -1,982.21559 | -1,816.934112 |
gdb_70851 | CC12CC3(C)C4C1C2C34 | 3.48348 | 1.55196 | 1.29943 | 0.0578 | 85.09 | -0.2134 | 0.0868 | 0.3002 | 1,062.2859 | 0.183323 | -349.924377 | -349.91663 | -349.915686 | -349.955799 | 32.338 | -2,070.875709 | -2,084.679652 | -2,096.534552 | -1,928.22346 |
gdb_8085 | CC12CC(C1)OCC2 | 3.4794 | 2.06883 | 1.68401 | 1.4464 | 73.99 | -0.2341 | 0.0811 | 0.3152 | 861.5729 | 0.179172 | -348.999305 | -348.992246 | -348.991302 | -349.029902 | 29.065 | -1,885.065901 | -1,898.411763 | -1,909.674294 | -1,750.767053 |
gdb_86699 | OC1CN(C=O)C1C#N | 2.50635 | 1.29738 | 0.93028 | 5.2413 | 68.61 | -0.2656 | -0.0053 | 0.2602 | 1,200.6437 | 0.111519 | -453.949702 | -453.940711 | -453.939766 | -453.985011 | 30.572 | -1,516.892566 | -1,524.582061 | -1,532.878358 | -1,415.664069 |
gdb_57067 | CN1CCC1C(O)C#N | 2.54382 | 1.30534 | 1.03595 | 4.5621 | 76.38 | -0.2462 | 0.0236 | 0.2698 | 1,204.7928 | 0.15921 | -419.194038 | -419.184912 | -419.183967 | -419.228103 | 33.479 | -1,806.206218 | -1,817.365838 | -1,828.034118 | -1,677.7112 |
gdb_19702 | CC1C2C3C=CC2C13 | 5.59094 | 1.77555 | 1.61638 | 0.2207 | 75.81 | -0.2166 | 0.0093 | 0.226 | 849.0293 | 0.155537 | -310.613214 | -310.606902 | -310.605958 | -310.643147 | 26.393 | -1,779.808797 | -1,791.846929 | -1,801.923469 | -1,658.720268 |
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