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_43039 | O=C1C2OC3C2C13C#N | 2.95094 | 1.67583 | 1.22792 | 4.6933 | 64.52 | -0.2603 | -0.0392 | 0.221 | 940.7216 | 0.07716 | -435.4344 | -435.427684 | -435.42674 | -435.46575 | 25.247 | -1,342.825334 | -1,349.277382 | -1,355.795318 | -1,259.477079 |
gdb_74327 | NC1=NC(CC#C)CO1 | 3.65753 | 0.9889 | 0.81861 | 2.1885 | 76.03 | -0.2242 | 0.0519 | 0.2761 | 1,367.5032 | 0.136138 | -417.997467 | -417.988608 | -417.987664 | -418.031937 | 32.636 | -1,683.198766 | -1,692.748826 | -1,702.231742 | -1,568.328851 |
gdb_111669 | OCC1C2CNC(=O)C12 | 2.22584 | 1.67861 | 1.25635 | 4.3547 | 71.1 | -0.2463 | 0.0215 | 0.2677 | 1,050.7781 | 0.149898 | -439.109732 | -439.101617 | -439.100673 | -439.142878 | 30.805 | -1,765.574383 | -1,776.479862 | -1,786.555774 | -1,643.240248 |
gdb_82809 | OC1C2OC3CC(C3)C12 | 2.94208 | 1.65212 | 1.6346 | 1.7269 | 73.46 | -0.2318 | 0.0745 | 0.3063 | 933.3284 | 0.161948 | -422.979505 | -422.972611 | -422.971667 | -423.010374 | 29.196 | -1,832.459939 | -1,845.020787 | -1,855.689695 | -1,702.319593 |
gdb_77759 | CC1C2C(=O)C1C2(C)O | 2.48505 | 1.64467 | 1.14769 | 4.0913 | 76.25 | -0.2354 | 0.019 | 0.2544 | 1,107.7356 | 0.157074 | -422.99549 | -422.986591 | -422.985647 | -423.028274 | 34.626 | -1,842.490671 | -1,853.793363 | -1,864.462271 | -1,713.552004 |
gdb_102882 | CCC(CCC#C)C#N | 3.20816 | 0.74697 | 0.63371 | 3.6707 | 85.93 | -0.2678 | 0.0277 | 0.2955 | 1,767.2556 | 0.168648 | -366.00599 | -365.995436 | -365.994492 | -366.042287 | 37.397 | -1,973.48443 | -1,984.637775 | -1,995.899679 | -1,840.268661 |
gdb_49004 | O=CC12CC(=O)C1CO2 | 2.62633 | 1.51755 | 1.14099 | 2.2049 | 66.49 | -0.2611 | -0.0555 | 0.2056 | 1,047.5756 | 0.110368 | -457.748103 | -457.740229 | -457.739284 | -457.781075 | 28.694 | -1,551.262489 | -1,559.653539 | -1,567.949836 | -1,448.927694 |
gdb_91530 | [NH3+]C1CC2NC12C([O-])=O | 2.57106 | 1.55684 | 1.13895 | 4.5359 | 69.21 | -0.248 | 0.0008 | 0.2488 | 1,073.8405 | 0.137665 | -455.130093 | -455.121953 | -455.121009 | -455.163083 | 30.866 | -1,629.746922 | -1,639.747533 | -1,649.230449 | -1,513.69227 |
gdb_84258 | CC1C=C2CNC2C1=O | 3.05252 | 1.46351 | 1.08823 | 3.0777 | 79.42 | -0.2236 | -0.0169 | 0.2066 | 1,123.6526 | 0.148041 | -401.927045 | -401.91898 | -401.918036 | -401.959753 | 30.722 | -1,787.612499 | -1,798.549981 | -1,808.625893 | -1,665.259539 |
gdb_29357 | c1c(c(c([nH]1)O)C#N)O | 2.02856 | 1.91506 | 0.98509 | 4.0012 | 67.66 | -0.2046 | 0.0032 | 0.2078 | 1,083.839 | 0.089888 | -452.793911 | -452.785686 | -452.784741 | -452.826599 | 30.267 | -1,419.474931 | -1,425.867993 | -1,432.978297 | -1,329.972695 |
gdb_61109 | C#CCC(C#N)(C#N)O | 2.49292 | 1.28855 | 1.04916 | 4.7755 | 68.63 | -0.308 | -0.0373 | 0.2707 | 1,130.1137 | 0.085934 | -415.575089 | -415.565879 | -415.564935 | -415.609183 | 32.548 | -1,418.83801 | -1,424.613602 | -1,431.724534 | -1,330.474075 |
gdb_95766 | CC1=C(C)C(O)COC1 | 2.00428 | 1.69674 | 0.97999 | 0.3678 | 82.32 | -0.2271 | 0.0216 | 0.2487 | 1,242.8404 | 0.181513 | -424.235321 | -424.225565 | -424.224621 | -424.269726 | 36.161 | -1,992.644162 | -2,005.186184 | -2,017.041084 | -1,851.351725 |
gdb_13182 | CC(C=O)C1CCO1 | 2.76806 | 1.84096 | 1.36896 | 1.8764 | 67.46 | -0.2432 | -0.0256 | 0.2176 | 966.0963 | 0.152229 | -384.931507 | -384.92292 | -384.921976 | -384.965315 | 30.099 | -1,706.188813 | -1,716.798108 | -1,726.874648 | -1,587.019834 |
gdb_18117 | C1CC2CCN=C2O1 | 4.30268 | 2.0156 | 1.46638 | 3.8226 | 68.65 | -0.2416 | 0.0318 | 0.2735 | 854.5583 | 0.146078 | -363.889045 | -363.882746 | -363.881802 | -363.919398 | 24.842 | -1,667.615208 | -1,678.77169 | -1,688.255234 | -1,552.911583 |
gdb_39762 | C1OC11C2C3CCN2C13 | 4.82375 | 1.33519 | 1.21521 | 3.1925 | 76.16 | -0.2353 | 0.0886 | 0.3239 | 1,044.8525 | 0.149446 | -401.85674 | -401.850096 | -401.849152 | -401.887523 | 27.484 | -1,743.495478 | -1,755.324651 | -1,765.400563 | -1,619.934564 |
gdb_8999 | N=COCC(=O)C=O | 6.91107 | 0.97383 | 0.8838 | 4.1255 | 58.23 | -0.2589 | -0.1123 | 0.1466 | 1,210.0393 | 0.091969 | -435.727751 | -435.719286 | -435.718342 | -435.762112 | 27.649 | -1,293.735305 | -1,299.977137 | -1,307.088697 | -1,207.776612 |
gdb_40806 | C1OC1C1COC=NC1 | 4.01726 | 1.05157 | 0.88307 | 2.905 | 72.35 | -0.2482 | 0.0229 | 0.2712 | 1,281.0112 | 0.149235 | -439.069057 | -439.061112 | -439.060168 | -439.102237 | 29.365 | -1,740.050454 | -1,751.062609 | -1,761.138521 | -1,617.737655 |
gdb_51788 | N=COC1COC2CC12 | 4.07661 | 1.01432 | 0.90029 | 3.1511 | 73.78 | -0.2425 | 0.0196 | 0.2622 | 1,295.3498 | 0.148308 | -439.061198 | -439.053033 | -439.052089 | -439.095072 | 30.121 | -1,735.118861 | -1,745.992964 | -1,756.068876 | -1,613.241553 |
gdb_82058 | OC1C2CN2C11COC1 | 2.77611 | 1.53251 | 1.29354 | 3.4736 | 71 | -0.2439 | 0.055 | 0.2989 | 1,027.6393 | 0.147561 | -439.004139 | -438.996111 | -438.995167 | -439.036859 | 30.432 | -1,699.313825 | -1,710.273897 | -1,720.349809 | -1,576.712371 |
gdb_97924 | CC1(CC#CCO)CO1 | 4.20107 | 0.64337 | 0.61913 | 2.6631 | 80.79 | -0.2507 | 0.0321 | 0.2828 | 1,837.7041 | 0.156231 | -422.97232 | -422.961982 | -422.961038 | -423.009676 | 36.175 | -1,827.951287 | -1,838.350994 | -1,849.019902 | -1,701.881592 |
gdb_126472 | CCc1noc(=NC)o1 | 6.36639 | 0.86898 | 0.77558 | 2.3049 | 74.08 | -0.238 | -0.0008 | 0.2373 | 1,482.2745 | 0.13417 | -455.140288 | -455.130945 | -455.13 | -455.17719 | 31.85 | -1,636.144376 | -1,645.390094 | -1,654.872382 | -1,522.544539 |
gdb_69378 | OC12CC1C(C2)C1CC1 | 4.01497 | 0.94276 | 0.88913 | 1.0831 | 83.51 | -0.2466 | 0.0836 | 0.3302 | 1,394.1917 | 0.182349 | -387.042782 | -387.034137 | -387.033192 | -387.0762 | 33.991 | -2,008.500059 | -2,021.739872 | -2,033.594144 | -1,866.844295 |
gdb_2784 | CNC1COC1=O | 4.36381 | 2.37775 | 1.64887 | 4.3844 | 53.74 | -0.2386 | 0.0057 | 0.2443 | 740.3857 | 0.113942 | -361.718361 | -361.711458 | -361.710514 | -361.74953 | 24.096 | -1,328.02428 | -1,336.134833 | -1,343.840016 | -1,236.074758 |
gdb_26038 | CC(C#N)C1=NC=CO1 | 3.20291 | 1.26554 | 0.99713 | 3.6031 | 70.75 | -0.2586 | -0.0164 | 0.2422 | 1,159.4927 | 0.113491 | -416.854615 | -416.846556 | -416.845612 | -416.888401 | 28.673 | -1,593.90047 | -1,602.175432 | -1,610.472356 | -1,491.972301 |
gdb_49847 | O=CC1NC(=O)C1C=O | 2.23157 | 1.64253 | 1.13781 | 3.8301 | 64.5 | -0.261 | -0.0528 | 0.2082 | 1,043.1477 | 0.098862 | -473.851635 | -473.843299 | -473.842355 | -473.885382 | 29.059 | -1,467.625579 | -1,474.83754 | -1,482.541468 | -1,372.154478 |
gdb_20578 | CC(O)C1=NON=N1 | 4.67999 | 1.54951 | 1.28165 | 2.1034 | 55.07 | -0.2965 | -0.0761 | 0.2204 | 907.1738 | 0.094091 | -431.85975 | -431.85236 | -431.851416 | -431.892055 | 25.917 | -1,215.690756 | -1,222.606533 | -1,229.718092 | -1,128.081714 |
gdb_85236 | CC1NC(=O)C2(C)OC12 | 2.6992 | 1.5947 | 1.14932 | 3.86 | 72.43 | -0.2402 | 0.0133 | 0.2534 | 1,094.7527 | 0.147213 | -439.121176 | -439.112555 | -439.111611 | -439.154131 | 32.517 | -1,772.755596 | -1,783.343555 | -1,793.419467 | -1,650.301607 |
gdb_30268 | OC1CN2C=CC=C2C1 | 4.56416 | 1.22103 | 0.99328 | 2.6113 | 79.04 | -0.1941 | 0.0489 | 0.243 | 1,163.627 | 0.150699 | -401.990359 | -401.982876 | -401.981932 | -402.022286 | 29.557 | -1,827.342604 | -1,838.645296 | -1,848.721208 | -1,704.499559 |
gdb_30773 | Cc1c(ncn1C)CO | 2.9201 | 1.28481 | 0.93824 | 4.1408 | 79.13 | -0.2092 | 0.0297 | 0.239 | 1,259.5962 | 0.159671 | -419.248008 | -419.238481 | -419.237537 | -419.282643 | 34.007 | -1,840.072879 | -1,850.980868 | -1,861.649776 | -1,711.935541 |
gdb_8592 | O=C1OC23CN(C2)C13 | 5.40572 | 1.82519 | 1.7356 | 3.4044 | 59.23 | -0.2528 | -0.0344 | 0.2184 | 746.9914 | 0.095472 | -398.450034 | -398.444224 | -398.443279 | -398.479798 | 23.011 | -1,256.141241 | -1,264.049737 | -1,271.160669 | -1,167.553913 |
gdb_53652 | CC#CCNC(C)C#N | 4.13833 | 0.688 | 0.61169 | 5.0803 | 85.07 | -0.2436 | 0.0201 | 0.2637 | 1,797.1398 | 0.157115 | -382.048242 | -382.037345 | -382.036401 | -382.086776 | 37.032 | -1,851.393768 | -1,861.442698 | -1,872.111606 | -1,725.959112 |
gdb_19028 | O=C1C=C2NC3C2C13 | 4.87687 | 2.14705 | 1.80746 | 4.344 | 66.24 | -0.2404 | -0.0854 | 0.155 | 708.0049 | 0.096005 | -361.344887 | -361.339254 | -361.33831 | -361.374421 | 22.737 | -1,326.836405 | -1,334.856598 | -1,341.968157 | -1,238.360774 |
gdb_42338 | C1CC(C1)C(=O)N2CC2 | 3.92561 | 0.96625 | 0.90399 | 2.8223 | 81.66 | -0.244 | 0.0011 | 0.245 | 1,378.482 | 0.171418 | -403.137027 | -403.128173 | -403.127229 | -403.172468 | 32.167 | -1,919.035474 | -1,931.254956 | -1,942.51686 | -1,785.026534 |
gdb_44944 | N=C1OC2CC1NCC2 | 2.54429 | 1.79347 | 1.59099 | 2.3812 | 75.35 | -0.2268 | 0.0266 | 0.2534 | 947.7084 | 0.164544 | -419.232319 | -419.225426 | -419.224482 | -419.263335 | 28.585 | -1,830.22789 | -1,842.788738 | -1,853.457646 | -1,699.819597 |
gdb_124116 | CC#Cc1c(cno1)N | 3.50316 | 0.98969 | 0.77617 | 4.3833 | 84.76 | -0.2054 | -0.0278 | 0.1777 | 1,422.5146 | 0.112302 | -416.778625 | -416.769751 | -416.768807 | -416.813886 | 31.118 | -1,546.216061 | -1,553.979603 | -1,562.276527 | -1,445.213468 |
gdb_6358 | COC(=O)NC(=N)N | 5.59051 | 1.17801 | 0.98087 | 1.6403 | 61.88 | -0.2303 | 0.018 | 0.2483 | 1,143.3589 | 0.119272 | -433.176489 | -433.167902 | -433.166957 | -433.209991 | 30.168 | -1,414.104709 | -1,422.046463 | -1,430.343387 | -1,313.875834 |
gdb_85638 | CC1CC(=O)C(N1)C#C | 2.3351 | 1.39458 | 1.02188 | 2.4653 | 78.09 | -0.2266 | -0.0266 | 0.2 | 1,208.4833 | 0.146516 | -401.932276 | -401.923357 | -401.922413 | -401.966166 | 33.518 | -1,790.894998 | -1,801.296587 | -1,811.372499 | -1,669.283754 |
gdb_61892 | OC(CC=O)CN1CC1 | 4.71209 | 0.66125 | 0.63938 | 4.3845 | 77.77 | -0.2415 | -0.0155 | 0.226 | 1,765.3594 | 0.168796 | -440.257266 | -440.24742 | -440.246476 | -440.293511 | 34.886 | -1,857.810676 | -1,869.407042 | -1,880.668946 | -1,724.05023 |
gdb_96068 | CC12CCCC(O)C1N2 | 2.46911 | 1.48963 | 1.07635 | 3.0887 | 81.65 | -0.2321 | 0.0653 | 0.2974 | 1,196.558 | 0.195852 | -404.344048 | -404.335271 | -404.334327 | -404.376907 | 34.929 | -2,048.600394 | -2,062.645301 | -2,075.093197 | -1,899.600265 |
gdb_24307 | C1C2CNC3=C2N1C=N3 | 3.11668 | 2.2631 | 1.50273 | 3.0247 | 73.98 | -0.1949 | -0.0212 | 0.1737 | 847.4756 | 0.128031 | -396.85913 | -396.852779 | -396.851835 | -396.889637 | 25.654 | -1,584.462735 | -1,594.698034 | -1,603.587954 | -1,473.739399 |
gdb_117035 | CCOC(=O)C(=O)C=O | 2.93073 | 0.92229 | 0.85336 | 2.1366 | 64.55 | -0.2583 | -0.111 | 0.1473 | 1,413.412 | 0.108328 | -494.935154 | -494.925234 | -494.92429 | -494.972179 | 32.26 | -1,531.962822 | -1,539.069361 | -1,547.366285 | -1,431.915297 |
gdb_98110 | CCC(=O)C(=O)CC#N | 5.01893 | 0.77641 | 0.68071 | 4.333 | 70.9 | -0.2641 | -0.1053 | 0.1588 | 1,588.4212 | 0.120493 | -437.931753 | -437.921729 | -437.920785 | -437.968679 | 33.53 | -1,654.233578 | -1,662.164037 | -1,671.053957 | -1,547.642389 |
gdb_10469 | O=CCC1(CN1)C=O | 2.6979 | 1.87798 | 1.32386 | 2.8188 | 62.28 | -0.2561 | -0.0413 | 0.2148 | 926.6412 | 0.116699 | -399.786953 | -399.778704 | -399.77776 | -399.82109 | 28.275 | -1,467.218326 | -1,475.373433 | -1,483.670984 | -1,368.004133 |
gdb_60513 | OC(C1CN1)C(=O)C#N | 2.63059 | 1.238 | 0.96974 | 2.4911 | 67.35 | -0.2619 | -0.1081 | 0.1538 | 1,191.1898 | 0.111576 | -453.924318 | -453.915579 | -453.914635 | -453.958526 | 30.889 | -1,500.963877 | -1,508.811505 | -1,517.108429 | -1,399.044493 |
gdb_109008 | CCC1=CC2CC1C=C2 | 3.49713 | 1.22508 | 1.18163 | 0.2871 | 87.24 | -0.2113 | 0.0034 | 0.2147 | 1,178.9259 | 0.184734 | -349.953563 | -349.945749 | -349.944804 | -349.985872 | 31.762 | -2,089.190187 | -2,102.952086 | -2,114.806359 | -1,947.094539 |
gdb_85272 | CC12CN1C(=O)CC2O | 2.48289 | 1.64759 | 1.20887 | 4.5509 | 71.87 | -0.249 | -0.008 | 0.2411 | 1,058.7626 | 0.146902 | -439.093657 | -439.085209 | -439.084265 | -439.126609 | 32.426 | -1,755.487175 | -1,766.183694 | -1,776.259606 | -1,633.031304 |
gdb_37347 | C1C2CC=CC1C1OC21 | 2.97792 | 1.84863 | 1.56945 | 1.8635 | 77.38 | -0.2407 | 0.0159 | 0.2566 | 915.572 | 0.163284 | -385.894236 | -385.887841 | -385.886897 | -385.924544 | 27.621 | -1,915.628727 | -1,928.503329 | -1,939.172237 | -1,785.392372 |
gdb_28113 | Cc1[nH]c2cc[nH]c2n1 | 5.20576 | 1.28701 | 1.03858 | 1.5834 | 79.96 | -0.1783 | 0.0261 | 0.2044 | 1,113.3529 | 0.127513 | -396.989353 | -396.981785 | -396.980841 | -397.021385 | 29.027 | -1,666.17884 | -1,675.65046 | -1,684.54038 | -1,556.412455 |
gdb_56103 | CC(=O)COC(=O)C#N | 4.16641 | 0.7953 | 0.67419 | 5.3213 | 65.22 | -0.2745 | -0.0753 | 0.1991 | 1,559.0679 | 0.097114 | -473.864697 | -473.855014 | -473.85407 | -473.902707 | 31.391 | -1,475.822102 | -1,482.188808 | -1,489.892736 | -1,383.026071 |
gdb_124348 | Cc1nnn(n1)C(=O)C | 4.36929 | 1.13947 | 0.91397 | 0.8813 | 70.41 | -0.2869 | -0.0742 | 0.2127 | 1,235.3711 | 0.11145 | -450.145628 | -450.137012 | -450.136068 | -450.179879 | 29.521 | -1,478.962784 | -1,486.886968 | -1,495.183892 | -1,376.710193 |
gdb_49323 | N=C1CC2(CC2)N1C=O | 2.58659 | 1.4904 | 1.03052 | 4.7944 | 76.8 | -0.2474 | -0.0269 | 0.2205 | 1,146.5172 | 0.135672 | -418.010681 | -418.002431 | -418.001486 | -418.043764 | 30.767 | -1,691.49067 | -1,701.422883 | -1,710.905171 | -1,575.7504 |
gdb_125545 | Cc1c(c2n(n1)CC2)O | 3.1598 | 1.4698 | 1.02264 | 1.2126 | 77.83 | -0.2 | 0.0366 | 0.2366 | 1,144.9111 | 0.136571 | -417.99052 | -417.981901 | -417.980957 | -418.024853 | 30.764 | -1,678.839461 | -1,688.540123 | -1,698.023039 | -1,563.883577 |
gdb_51667 | O=CCC1OC2CCC12 | 4.20215 | 0.92833 | 0.87473 | 3.7303 | 76.12 | -0.2464 | -0.0209 | 0.2254 | 1,358.8255 | 0.158529 | -422.999213 | -422.990737 | -422.989792 | -423.033723 | 30.944 | -1,844.826887 | -1,856.395015 | -1,867.063296 | -1,716.971301 |
gdb_125001 | Cc1c(onc1N)CO | 2.94601 | 1.27304 | 0.92573 | 2.8014 | 71.94 | -0.2291 | 0.0008 | 0.2299 | 1,230.6761 | 0.135789 | -455.141371 | -455.132193 | -455.131249 | -455.175459 | 33.334 | -1,636.823969 | -1,646.173225 | -1,655.656141 | -1,521.458321 |
gdb_64132 | CC1(C)COC(C1)C#C | 3.22522 | 1.09022 | 1.01835 | 1.6942 | 83.96 | -0.2522 | 0.0358 | 0.288 | 1,287.8793 | 0.180947 | -387.067544 | -387.057996 | -387.057052 | -387.102179 | 36.428 | -2,024.038437 | -2,036.711609 | -2,048.566509 | -1,883.146351 |
gdb_103700 | CCC1(C)CC1(C)C#C | 2.78965 | 1.12777 | 0.94026 | 0.8334 | 93.47 | -0.2348 | 0.0557 | 0.2906 | 1,374.2232 | 0.202345 | -351.12295 | -351.112064 | -351.11112 | -351.158227 | 41.015 | -2,195.139434 | -2,208.750731 | -2,221.791623 | -2,041.535271 |
gdb_63064 | CC1(O)C2OC3CC2C13 | 3.22864 | 1.68725 | 1.43077 | 0.5005 | 74.19 | -0.2308 | 0.07 | 0.3008 | 964.6382 | 0.159733 | -422.98055 | -422.973151 | -422.972207 | -423.011753 | 30.769 | -1,833.115686 | -1,845.359642 | -1,856.02855 | -1,703.184928 |
gdb_15325 | CC#CC1NC1C#C | 3.17268 | 1.30096 | 0.98289 | 1.437 | 77.06 | -0.2358 | 0.025 | 0.2608 | 1,183.5669 | 0.116536 | -325.434897 | -325.426093 | -325.425148 | -325.470222 | 30.588 | -1,519.651723 | -1,527.459817 | -1,535.756741 | -1,421.695058 |
gdb_2075 | C1CC(=O)COC1 | 4.49447 | 2.55537 | 1.76819 | 2.8725 | 57.08 | -0.2324 | -0.0213 | 0.2111 | 704.6324 | 0.126251 | -345.676243 | -345.669923 | -345.668979 | -345.706559 | 23.54 | -1,450.199027 | -1,459.564599 | -1,467.862778 | -1,351.336866 |
gdb_89512 | CC12CC(O)C1CCO2 | 2.32413 | 1.675 | 1.26628 | 0.4602 | 76.91 | -0.2452 | 0.0566 | 0.3018 | 1,085.8232 | 0.182833 | -424.227701 | -424.219104 | -424.21816 | -424.260691 | 33.874 | -1,987.862543 | -2,001.131849 | -2,012.986749 | -1,845.682182 |
gdb_131243 | c1c([nH]c2n1ncn2)O | 5.49667 | 1.34228 | 1.07883 | 4.7366 | 64.91 | -0.2111 | 0.0317 | 0.2428 | 1,007.8783 | 0.09239 | -448.950325 | -448.94346 | -448.942516 | -448.981423 | 26.052 | -1,356.751014 | -1,363.996861 | -1,371.107793 | -1,265.890848 |
gdb_25498 | c1c(cncn1)CC=O | 4.3485 | 0.97509 | 0.86634 | 1.8805 | 74.22 | -0.2592 | -0.0543 | 0.2049 | 1,283.204 | 0.113791 | -416.865308 | -416.857576 | -416.856632 | -416.899528 | 27.127 | -1,600.610424 | -1,609.090581 | -1,617.387505 | -1,498.954594 |
gdb_22982 | CC(=NO)C1CCC1=O | 2.78845 | 1.13604 | 0.91102 | 2.1874 | 76.72 | -0.2309 | -0.0257 | 0.2052 | 1,298.7332 | 0.144891 | -439.058328 | -439.048823 | -439.047879 | -439.093564 | 34.144 | -1,733.31791 | -1,743.351151 | -1,753.427063 | -1,612.295269 |
gdb_87056 | CC1OC1(C#N)C1CO1 | 2.25611 | 1.462 | 1.09356 | 2.8347 | 69.48 | -0.2856 | -0.0031 | 0.2825 | 1,138.2913 | 0.121997 | -437.850559 | -437.841745 | -437.840801 | -437.884472 | 31.447 | -1,603.283612 | -1,611.973357 | -1,620.863277 | -1,494.801739 |
gdb_1895 | CC12CC(C1)C2O | 3.51483 | 2.91994 | 2.19637 | 1.4419 | 64.38 | -0.2481 | 0.0747 | 0.3228 | 686.904 | 0.148548 | -309.67203 | -309.665257 | -309.664313 | -309.702169 | 26.574 | -1,583.888564 | -1,594.747608 | -1,604.231779 | -1,471.800397 |
gdb_32887 | c1c(nc([nH]1)CCO)O | 4.49594 | 0.79801 | 0.71389 | 1.7578 | 71.96 | -0.1961 | 0.0299 | 0.2261 | 1,534.412 | 0.1369 | -455.181455 | -455.172549 | -455.171605 | -455.216154 | 32.48 | -1,661.977039 | -1,671.496978 | -1,680.979894 | -1,546.9948 |
gdb_127913 | CN=c1[nH]c(no1)C=O | 6.99188 | 0.87579 | 0.78216 | 3.3858 | 70.35 | -0.2334 | -0.0952 | 0.1382 | 1,378.3882 | 0.099115 | -469.987709 | -469.978936 | -469.977992 | -470.022402 | 29.622 | -1,392.138129 | -1,399.075241 | -1,406.779169 | -1,296.900461 |
gdb_39578 | C1C=CC2CC=CCC12 | 3.21851 | 1.48624 | 1.07202 | 0.1283 | 88.22 | -0.2344 | 0.0252 | 0.2596 | 1,144.329 | 0.186216 | -349.983653 | -349.97639 | -349.975446 | -350.015005 | 30.353 | -2,108.071932 | -2,122.17959 | -2,134.03449 | -1,965.375758 |
gdb_107014 | CCC12CC1C(O)C2O | 2.98002 | 1.22026 | 1.03791 | 2.1675 | 78.02 | -0.2508 | 0.0668 | 0.3176 | 1,240.0644 | 0.181627 | -424.20074 | -424.191251 | -424.190307 | -424.234928 | 35.992 | -1,970.944273 | -1,983.65384 | -1,995.50874 | -1,829.515667 |
gdb_59937 | CC(C)CC(C)(C)C#N | 2.17985 | 1.12125 | 0.92039 | 3.871 | 89.31 | -0.3026 | 0.0431 | 0.3457 | 1,444.88 | 0.214864 | -368.447403 | -368.436157 | -368.435213 | -368.483432 | 41.604 | -2,249.78982 | -2,264.06314 | -2,277.697028 | -2,089.663956 |
gdb_78923 | CC1C2C3C4C1N2C34C | 4.38926 | 1.35252 | 1.32899 | 1.6637 | 82.02 | -0.217 | 0.0823 | 0.2993 | 1,062.2435 | 0.17164 | -365.935751 | -365.928082 | -365.927137 | -365.967427 | 30.861 | -1,929.408825 | -1,942.372533 | -1,953.63381 | -1,793.293338 |
gdb_84057 | OC1C=C(C#C)C2OC12 | 3.65828 | 1.21257 | 1.01311 | 1.8589 | 75.93 | -0.242 | -0.0451 | 0.1969 | 1,141.2229 | 0.111828 | -420.573288 | -420.565549 | -420.564605 | -420.605528 | 29.898 | -1,578.240356 | -1,586.716747 | -1,595.013671 | -1,475.702248 |
gdb_5788 | C1NC1C1=CNC=N1 | 6.1359 | 1.41996 | 1.24955 | 1.9865 | 67.36 | -0.2115 | 0.0349 | 0.2465 | 951.3631 | 0.122238 | -358.851278 | -358.844632 | -358.843688 | -358.882568 | 24.96 | -1,483.383585 | -1,492.544589 | -1,500.842141 | -1,382.278708 |
gdb_39191 | C1C2COC3C=CC1C23 | 2.54524 | 2.26264 | 1.55561 | 1.6318 | 77.88 | -0.2422 | 0.0134 | 0.2556 | 901.7931 | 0.163644 | -385.895623 | -385.889267 | -385.888323 | -385.926137 | 26.913 | -1,916.499082 | -1,929.398157 | -1,940.067065 | -1,786.391994 |
gdb_43507 | C#CC1=CC(=O)C(=O)N1 | 3.89108 | 1.15773 | 0.89226 | 6.3287 | 75.97 | -0.2457 | -0.1094 | 0.1363 | 1,176.4135 | 0.076561 | -435.505144 | -435.497397 | -435.496452 | -435.537649 | 28.4 | -1,387.217831 | -1,393.022917 | -1,399.540225 | -1,304.594349 |
gdb_44750 | O=C1OC2CC(C2)C1=O | 2.68637 | 1.88213 | 1.33595 | 5.7208 | 65.48 | -0.2566 | -0.0748 | 0.1818 | 933.3268 | 0.113933 | -457.794715 | -457.787888 | -457.786944 | -457.8261 | 26.619 | -1,580.511938 | -1,589.559991 | -1,597.856915 | -1,477.181286 |
gdb_16808 | CC1C=C(C)C2NC12 | 3.49665 | 1.83693 | 1.39517 | 1.4833 | 77.41 | -0.2234 | 0.0226 | 0.246 | 959.5193 | 0.166407 | -327.918411 | -327.910683 | -327.909739 | -327.949991 | 30.033 | -1,822.37587 | -1,834.413375 | -1,845.08291 | -1,695.32726 |
gdb_70094 | CC12CC1C=CC21CC1 | 2.40424 | 1.83904 | 1.32666 | 0.3004 | 88.19 | -0.2122 | 0.0229 | 0.2351 | 1,053.867 | 0.183379 | -349.944629 | -349.936609 | -349.935665 | -349.976482 | 33.164 | -2,083.584021 | -2,097.216654 | -2,109.071554 | -1,941.202229 |
gdb_5606 | Cn1ccnc1CO | 3.41635 | 1.92005 | 1.32848 | 2.6846 | 67.19 | -0.2196 | 0.0174 | 0.237 | 912.7328 | 0.132303 | -379.954128 | -379.9464 | -379.945456 | -379.986314 | 27.969 | -1,559.851205 | -1,569.221796 | -1,578.112344 | -1,452.675177 |
gdb_128253 | CNC1=NC(=N)NN=N1 | 3.9705 | 1.21336 | 0.93483 | 2.6262 | 77.04 | -0.227 | -0.0706 | 0.1564 | 1,199.1374 | 0.11439 | -446.289312 | -446.281045 | -446.280101 | -446.323202 | 29.367 | -1,408.250678 | -1,416.393235 | -1,424.690159 | -1,305.411365 |
gdb_45826 | O=C1NC=NC2CNC12 | 2.66108 | 1.8642 | 1.23974 | 1.0697 | 70.63 | -0.2334 | -0.0252 | 0.2082 | 977.9473 | 0.128227 | -434.085569 | -434.078541 | -434.077597 | -434.117278 | 27.1 | -1,589.879393 | -1,599.689241 | -1,608.579161 | -1,479.654299 |
gdb_80345 | NC12C(O)C1CC2C#N | 2.1979 | 1.55304 | 1.39818 | 5.1106 | 72.67 | -0.2345 | 0.0278 | 0.2623 | 1,029.3167 | 0.136288 | -417.980618 | -417.972024 | -417.97108 | -418.013458 | 32.664 | -1,672.625867 | -1,682.342216 | -1,691.825132 | -1,556.733112 |
gdb_123145 | CCCOCCC(C)O | 5.96208 | 0.45947 | 0.43955 | 1.5916 | 88.08 | -0.2434 | 0.0709 | 0.3143 | 2,589.8154 | 0.225799 | -426.627833 | -426.615883 | -426.614939 | -426.666318 | 41.781 | -2,238.263735 | -2,252.983213 | -2,267.210097 | -2,072.789611 |
gdb_16014 | C1OC11CCCC=C1 | 4.0423 | 1.77026 | 1.40918 | 1.9146 | 74.32 | -0.2406 | 0.0109 | 0.2515 | 917.5326 | 0.155565 | -347.805699 | -347.79876 | -347.797816 | -347.836675 | 27.584 | -1,763.919014 | -1,775.563071 | -1,785.63961 | -1,643.228953 |
gdb_44679 | O=C1CC2C=CCCC12 | 3.28736 | 1.37435 | 1.05934 | 2.7659 | 80.98 | -0.2349 | -0.0161 | 0.2188 | 1,136.2543 | 0.161059 | -385.9166 | -385.909014 | -385.90807 | -385.948792 | 30.051 | -1,929.662339 | -1,941.789577 | -1,952.458485 | -1,800.60821 |
gdb_20962 | CCOc1ncon1 | 7.71034 | 1.19325 | 1.04687 | 0.5886 | 59.43 | -0.2652 | -0.0184 | 0.2468 | 1,081.3626 | 0.107674 | -415.857234 | -415.850054 | -415.84911 | -415.889381 | 25.099 | -1,362.716115 | -1,370.652848 | -1,378.357404 | -1,268.630553 |
gdb_118047 | OCCC(O)C(O)C=O | 3.6349 | 0.829 | 0.71503 | 3.8436 | 69.18 | -0.2596 | -0.029 | 0.2305 | 1,544.1813 | 0.156603 | -497.300669 | -497.290613 | -497.289669 | -497.336228 | 36.275 | -1,760.641534 | -1,771.216944 | -1,781.885852 | -1,632.932158 |
gdb_30733 | Cc1c(c[nH]c1NC)N | 2.89232 | 1.23465 | 0.92637 | 1.3956 | 84.08 | -0.1665 | 0.0594 | 0.2259 | 1,304.6499 | 0.171436 | -399.352458 | -399.342286 | -399.341342 | -399.387555 | 37.067 | -1,893.345255 | -1,904.737054 | -1,915.998958 | -1,758.760262 |
gdb_53474 | CC#CCC(=O)N1CC1 | 2.61902 | 0.96775 | 0.81335 | 3.3625 | 81.65 | -0.238 | 0.0027 | 0.2407 | 1,478.2696 | 0.14552 | -401.922479 | -401.912464 | -401.91152 | -401.959324 | 34.052 | -1,784.747293 | -1,794.461132 | -1,804.537044 | -1,664.990337 |
gdb_126515 | CCCc1c([nH]nn1)N | 3.1435 | 0.98538 | 0.78792 | 4.8309 | 78.89 | -0.2169 | 0.0134 | 0.2303 | 1,471.4829 | 0.16024 | -415.39399 | -415.384522 | -415.383578 | -415.429485 | 33.9 | -1,770.802788 | -1,781.747172 | -1,792.41608 | -1,642.844917 |
gdb_58443 | CC(O)C1(C)C2COC12 | 2.33678 | 1.63453 | 1.2017 | 2.3793 | 78.07 | -0.2374 | 0.0668 | 0.3042 | 1,121.8357 | 0.181626 | -424.177926 | -424.168919 | -424.167975 | -424.211276 | 35.227 | -1,956.628283 | -1,969.640309 | -1,981.495209 | -1,814.673824 |
gdb_68013 | CC12CC(O)(C1)C(=N)O2 | 2.91622 | 1.60972 | 1.24451 | 2.5432 | 73.48 | -0.26 | 0.0261 | 0.2861 | 1,035.7226 | 0.147786 | -439.091663 | -439.083768 | -439.082823 | -439.123413 | 31.913 | -1,754.235922 | -1,765.279453 | -1,775.354738 | -1,631.025785 |
gdb_61908 | CC(=O)N(C)CCC#N | 3.49422 | 0.83218 | 0.71237 | 6.1395 | 78.06 | -0.2531 | 0.0151 | 0.2682 | 1,572.487 | 0.157657 | -419.255707 | -419.245222 | -419.244277 | -419.292467 | 35.771 | -1,844.90407 | -1,855.210906 | -1,865.879186 | -1,718.100189 |
gdb_44917 | N=C1NC2CC1OC2=O | 3.1612 | 1.52597 | 1.50395 | 3.6118 | 66.34 | -0.2483 | -0.0092 | 0.2391 | 922.9582 | 0.116099 | -453.986709 | -453.980213 | -453.979269 | -454.017573 | 26.115 | -1,540.114791 | -1,549.369922 | -1,557.666846 | -1,436.097017 |
gdb_98879 | OCC(=O)C1CCC=C1 | 3.74825 | 0.99069 | 0.9112 | 2.9489 | 77.42 | -0.2439 | -0.0281 | 0.2157 | 1,333.5894 | 0.159094 | -423.053181 | -423.044302 | -423.043358 | -423.087982 | 32.391 | -1,878.692293 | -1,890.007535 | -1,900.676443 | -1,751.019311 |
gdb_13223 | C#CC#CC1CCO1 | 8.49097 | 0.83806 | 0.81537 | 1.9441 | 80.71 | -0.2457 | -0.0289 | 0.2168 | 1,363.0101 | 0.105787 | -345.323308 | -345.315398 | -345.314454 | -345.356539 | 27.88 | -1,461.89956 | -1,469.380094 | -1,477.08465 | -1,369.366455 |
gdb_54107 | NC(=O)C1(O)C2CC1O2 | 3.04766 | 1.56981 | 1.17931 | 1.8249 | 65.13 | -0.2497 | 0.012 | 0.2617 | 1,016.1375 | 0.123913 | -474.980218 | -474.972416 | -474.971472 | -475.012993 | 30.641 | -1,547.969949 | -1,557.294105 | -1,566.184025 | -1,438.517947 |
gdb_94803 | CC1CCC2(CC2)C1O | 2.78484 | 1.32015 | 1.09479 | 1.3561 | 85.54 | -0.2572 | 0.0672 | 0.3244 | 1,231.5655 | 0.206384 | -388.295568 | -388.286381 | -388.285437 | -388.329506 | 36.192 | -2,166.782929 | -2,181.459737 | -2,194.500629 | -2,012.082508 |
gdb_27273 | c1c2c(c([nH]1)O)COC2 | 3.25361 | 1.48875 | 1.03545 | 2.2912 | 71.57 | -0.1864 | 0.0492 | 0.2357 | 1,086.2003 | 0.12609 | -437.904227 | -437.896293 | -437.895349 | -437.937007 | 29.367 | -1,636.960765 | -1,646.202718 | -1,655.092638 | -1,527.767924 |
gdb_26364 | Cc1cn(cn1)C(C)C | 3.98322 | 0.93577 | 0.91174 | 3.7973 | 85.72 | -0.2084 | 0.0402 | 0.2487 | 1,429.7101 | 0.182569 | -383.325065 | -383.315336 | -383.314392 | -383.361411 | 35.367 | -2,024.760072 | -2,037.319038 | -2,049.173938 | -1,884.581464 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.