index int64 1 134k | 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 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
95,627 | 2.01349 | 1.76249 | 1.02079 | 3.7558 | 83.35 | -0.2316 | 0.0348 | 0.2664 | 1,224.1478 | 0.195786 | -404.405848 | -404.396668 | -404.395724 | -404.439746 | 34.931 | CC1CCCC(=O)N1C | CC1CCCC(=O)N1C | true | CC1CCCC(C)C1C | O=C1CCCCN1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
21,946 | 6.75459 | 1.01237 | 0.9416 | 2.2791 | 66.32 | -0.2358 | 0.0238 | 0.2596 | 1,197.2513 | 0.132446 | -379.93514 | -379.92734 | -379.926396 | -379.968347 | 27.722 | OCCC1=CNN=C1 | OCCc1cn[nH]c1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 112.132 | 29.3775 | -0.0555 | 2 | 2 |
97,915 | 3.38341 | 0.61483 | 0.54121 | 1.0841 | 92.5 | -0.2361 | 0.0592 | 0.2953 | 2,151.4999 | 0.202308 | -388.265569 | -388.25379 | -388.252846 | -388.304673 | 40.495 | CCC#CCC(C)OC | CCC#CCC(C)OC | true | CCCCCC(C)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
43,613 | 2.43326 | 1.45914 | 1.05938 | 2.8557 | 61.18 | -0.3263 | -0.0681 | 0.2581 | 1,060.339 | 0.064639 | -451.569056 | -451.561389 | -451.560445 | -451.601787 | 26.95 | O=C1CC(O1)(C#N)C#N | N#CC1(C#N)CC(=O)O1 | false | CCC1(CC)CC(C)C1 | O=C1CCO1 | 122.083 | 24.666 | -0.28074 | 4 | 0 |
36,694 | 4.96974 | 0.74365 | 0.71189 | 5.2433 | 76.1 | -0.2658 | 0.0358 | 0.3017 | 1,558.4213 | 0.147534 | -401.924442 | -401.916002 | -401.915058 | -401.95849 | 30.916 | N#CCCC1CC2OC12 | N#CCCC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
67,852 | 2.51798 | 1.71413 | 1.3812 | 4.575 | 69.4 | -0.2647 | -0.0078 | 0.2568 | 967.2557 | 0.113192 | -416.819124 | -416.811523 | -416.810579 | -416.851204 | 28.406 | CC12N=COC1C2C#N | CC12N=COC1C2C#N | true | CCC1C2CCCC12C | C1=NC2CC2O1 | 122.127 | 30.873 | 0.32558 | 3 | 0 |
67,488 | 2.47805 | 1.63943 | 1.23867 | 2.6296 | 83.11 | -0.2023 | 0.048 | 0.2503 | 1,069.4672 | 0.145939 | -364.684026 | -364.675759 | -364.674815 | -364.716312 | 32.847 | CC12C3NC3C1C2C#C | C#CC1C2C3NC3C12C | false | CCC1C2C3CC3C12C | C1C2C1C1NC21 | 119.167 | 34.6317 | 0.2259 | 1 | 1 |
30,771 | 2.93192 | 1.30089 | 0.94689 | 1.8746 | 80.32 | -0.1794 | 0.0468 | 0.2262 | 1,245.9686 | 0.160466 | -419.233723 | -419.224385 | -419.223441 | -419.267726 | 34.672 | CN1C=CC(CO)=C1N | Cn1ccc(CO)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.159 | 35.7482 | 0.0996 | 3 | 2 |
100,956 | 2.1474 | 1.17611 | 0.99079 | 0.9956 | 85.87 | -0.2191 | 0.0747 | 0.2938 | 1,371.6274 | 0.214809 | -405.515779 | -405.504717 | -405.503772 | -405.551487 | 40.947 | CC(CO)C1(C)CN1C | CC(CO)C1(C)CN1C | true | CCC(C)C1(C)CC1C | C1CN1 | 129.203 | 37.2848 | 0.3189 | 2 | 1 |
24,663 | 4.7465 | 1.18689 | 1.01808 | 1.991 | 73.71 | -0.2602 | -0.0499 | 0.2103 | 1,130.6722 | 0.1162 | -413.007109 | -413.000117 | -412.999173 | -413.039171 | 25.75 | C1NC1C1=NC=NC=N1 | c1ncnc(C2CN2)n1 | false | C1CCC(C2CC2)CC1 | c1ncnc(C2CN2)n1 | 122.131 | 30.5707 | -0.4841 | 4 | 1 |
125,699 | 5.79878 | 0.95113 | 0.87264 | 2.4859 | 77.92 | -0.2377 | -0.0128 | 0.225 | 1,339.3316 | 0.136903 | -417.9857 | -417.97757 | -417.976626 | -418.018989 | 29.79 | CC1=NOC(=C1)C1CN1 | Cc1cc(C2CN2)on1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CN2)on1 | 124.143 | 31.9837 | 0.62732 | 3 | 1 |
120,656 | 4.75333 | 0.73202 | 0.68955 | 2.0411 | 79.81 | -0.2519 | 0.0707 | 0.3227 | 1,706.6527 | 0.180801 | -424.188444 | -424.17888 | -424.177936 | -424.223815 | 34.47 | CCCC1OC11COC1 | CCCC1OC12COC2 | false | CCCC1CC12CCC2 | C1OCC12CO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
52,418 | 5.72235 | 0.51225 | 0.49716 | 3.642 | 84.94 | -0.249 | 0.0344 | 0.2834 | 2,218.8159 | 0.193989 | -404.36595 | -404.355719 | -404.354775 | -404.403549 | 36.146 | O=CNCCCC1CC1 | O=CNCCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
34,085 | 3.58703 | 1.58877 | 1.365 | 3.9331 | 73.55 | -0.2379 | -0.0205 | 0.2175 | 930.2007 | 0.114601 | -379.623918 | -379.617381 | -379.616437 | -379.654639 | 26.699 | N#CC12NC3C(C=C1)C23 | N#CC12C=CC3C(N1)C32 | false | CCC12CCC3C(C1)C32 | C1=CC2C3NC1C23 | 118.139 | 31.3877 | 0.03638 | 2 | 1 |
70,471 | 3.20799 | 1.02145 | 0.91086 | 3.475 | 82.64 | -0.2537 | 0.0265 | 0.2801 | 1,364.7699 | 0.170188 | -403.122654 | -403.113539 | -403.112595 | -403.157394 | 33.605 | CC12CC1CC2OC=N | CC12CC1CC2OC=N | true | CCCC1CC2CC12C | C1CC2CC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
41,233 | 3.32928 | 1.86673 | 1.75627 | 1.0156 | 72.94 | -0.2329 | 0.0625 | 0.2954 | 852.38 | 0.151611 | -401.873678 | -401.867805 | -401.86686 | -401.903456 | 25.996 | C1OC23CC4C(C2)N4C13 | C1OC23CC4C(C2)N4C13 | true | C1CC23CC4C(C2)C4C13 | C1OC23CC4C(C2)N4C13 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
50,570 | 3.0869 | 1.56235 | 1.41887 | 3.5036 | 67.53 | -0.2386 | -0.0232 | 0.2154 | 960.7525 | 0.136494 | -458.942066 | -458.934768 | -458.933824 | -458.974012 | 28.012 | O=CC1OCC2CC1O2 | O=CC1OCC2CC1O2 | true | CCC1CCC2CC1C2 | C1OCC2CC1O2 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
57,735 | 3.15502 | 0.87795 | 0.81662 | 1.3392 | 66.38 | -0.2695 | -0.0437 | 0.2258 | 1,414.8669 | 0.131094 | -496.125326 | -496.11504 | -496.114095 | -496.162029 | 35.058 | CC(O)(COC=O)C=O | CC(O)(C=O)COC=O | false | CCCCC(C)(C)CC | 132.115 | 28.7038 | -0.8907 | 4 | 1 | |
47,607 | 2.3305 | 1.87856 | 1.14219 | 3.4534 | 71.33 | -0.2407 | 0.0229 | 0.2636 | 1,053.3713 | 0.150602 | -439.110574 | -439.102941 | -439.101997 | -439.143383 | 29.004 | O=C1NCCC2OCC12 | O=C1NCCC2OCC12 | true | CC1CCCC2CCC12 | O=C1NCCC2OCC12 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
104,843 | 2.21834 | 1.20833 | 1.13001 | 3.1861 | 81.39 | -0.2419 | 0.0575 | 0.2994 | 1,275.0124 | 0.204974 | -425.41108 | -425.400926 | -425.399982 | -425.445739 | 38.396 | CC1CCC1(CO)CO | CC1CCC1(CO)CO | true | CCC1(CC)CCC1C | C1CCC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
126,040 | 3.80777 | 1.15402 | 1.03374 | 4.2065 | 76.78 | -0.2419 | -0.0121 | 0.2298 | 1,186.3168 | 0.137058 | -417.978072 | -417.970189 | -417.969245 | -418.011144 | 29.375 | CC1NC1C1=CC=NO1 | CC1NC1c1ccno1 | false | CC1CC1C1CCCC1 | c1cc(C2CN2)on1 | 124.143 | 31.8417 | 0.7074 | 3 | 1 |
90,183 | 4.01312 | 1.54629 | 1.38322 | 1.4163 | 82.58 | -0.2152 | 0.0858 | 0.301 | 1,001.0434 | 0.173061 | -365.910885 | -365.903998 | -365.903054 | -365.941717 | 29.148 | CC1CC23CC4C2N1C34 | CC1CC23CC4C2N1C43 | false | CC1CC23CC4C2C1C43 | C1CC23CC4C2N1C43 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
75,099 | 3.05496 | 1.36988 | 0.95675 | 1.5158 | 79.53 | -0.2553 | -0.0395 | 0.2158 | 1,189.2975 | 0.137491 | -418.081166 | -418.072955 | -418.07201 | -418.11422 | 30.911 | CC1=CCC(=O)NC1=N | CC1=CCC(=O)NC1=N | true | CC1CCC(C)C(C)C1 | N=C1C=CCC(=O)N1 | 124.143 | 34.2434 | 0.42987 | 2 | 2 |
67,396 | 2.91391 | 1.61661 | 1.44216 | 2.3248 | 69.9 | -0.2423 | 0.0234 | 0.2657 | 947.6356 | 0.125907 | -437.865439 | -437.858538 | -437.857593 | -437.896495 | 28.04 | OC12C3CC1OC(=N)C23 | N=C1OC2CC3C1C23O | false | CC1CC2CC3C1C23C | N=C1OC2CC3C1C23 | 125.127 | 29.1465 | -0.25673 | 3 | 2 |
64,691 | 4.77493 | 0.87012 | 0.83095 | 2.955 | 74.8 | -0.2733 | -0.0015 | 0.2718 | 1,347.9394 | 0.124233 | -396.939799 | -396.9308 | -396.929856 | -396.973848 | 32.627 | NC1(CC#N)CC1C#N | N#CCC1(N)CC1C#N | false | CCCC1(C)CC1CC | C1CC1 | 121.143 | 30.8684 | 0.14106 | 3 | 1 |
40,822 | 3.68256 | 0.98285 | 0.83254 | 1.2996 | 85.77 | -0.2435 | 0.0897 | 0.3332 | 1,440.9213 | 0.208063 | -388.290365 | -388.281837 | -388.280892 | -388.323677 | 33.65 | C1CC1C1CCOCC1 | C1CC(C2CC2)CCO1 | false | C1CCC(C2CC2)CC1 | C1CC(C2CC2)CCO1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
32,007 | 2.80971 | 1.32934 | 0.95628 | 4.4496 | 80.29 | -0.2296 | -0.0533 | 0.1763 | 1,227.0086 | 0.136389 | -421.900895 | -421.89271 | -421.891766 | -421.934216 | 30.423 | CCC1=CC=CC(=O)O1 | CCc1cccc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1cccco1 | 124.139 | 34.356 | 1.2022 | 2 | 0 |
69,057 | 3.35174 | 1.02565 | 0.89592 | 3.1885 | 77.11 | -0.2431 | -0.0253 | 0.2178 | 1,338.7483 | 0.156277 | -423.010073 | -423.000813 | -422.999869 | -423.044892 | 33.668 | CC12CCC1(CC=O)O2 | CC12CCC1(CC=O)O2 | true | CCCC12CCC1(C)C2 | C1CC2OC12 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
105,560 | 2.0497 | 1.46084 | 1.2159 | 0.9195 | 75.71 | -0.2519 | -0.0387 | 0.2132 | 1,137.4519 | 0.132133 | -421.788344 | -421.778912 | -421.777968 | -421.822815 | 33.967 | CCC1(OCC1=O)C#C | C#CC1(CC)OCC1=O | false | CCC1(CC)CCC1C | O=C1COC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
35,416 | 2.61764 | 1.67867 | 1.36045 | 1.0554 | 81.7 | -0.2156 | 0.0205 | 0.2361 | 1,006.6715 | 0.148631 | -364.757385 | -364.749745 | -364.748801 | -364.789605 | 30.203 | C#CC1CC2C=CCN12 | C#CC1CC2C=CCN12 | true | CCC1CC2CCCC12 | C1=CC2CCN2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
120,730 | 2.60162 | 0.88049 | 0.73024 | 0.8384 | 87.22 | -0.2219 | 0.0747 | 0.2966 | 1,653.3635 | 0.215058 | -405.51672 | -405.505725 | -405.50478 | -405.553448 | 40.057 | CC(C)N1CC1CCO | CC(C)N1CC1CCO | true | CCCC1CC1C(C)C | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
87,002 | 3.42757 | 0.87126 | 0.76233 | 4.748 | 78.16 | -0.248 | 0.0302 | 0.2782 | 1,535.7082 | 0.169807 | -440.267741 | -440.258168 | -440.257224 | -440.303505 | 34.063 | CC1CC(COC=N)O1 | CC1CC(COC=N)O1 | true | CCCCC1CC(C)C1 | C1COC1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
105,576 | 2.05728 | 1.56663 | 1.34583 | 2.9423 | 67.14 | -0.2827 | -0.0255 | 0.2572 | 1,040.3049 | 0.111312 | -453.928737 | -453.919989 | -453.919045 | -453.962454 | 30.73 | COC1(COC1=N)C#N | COC1(C#N)COC1=N | false | CCC1(CC)CCC1C | N=C1CCO1 | 126.115 | 29.0317 | -0.09735 | 4 | 1 |
106,702 | 2.41691 | 1.46549 | 1.18272 | 1.8105 | 82.06 | -0.2472 | 0.0811 | 0.3283 | 1,171.0125 | 0.181207 | -387.04422 | -387.035205 | -387.034261 | -387.077794 | 34.535 | CCC12CC1(C)C1OC21 | CCC12CC1(C)C1OC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
12,134 | 4.53618 | 1.65924 | 1.47554 | 1.5137 | 72.88 | -0.2221 | 0.0825 | 0.3046 | 922.624 | 0.152594 | -347.751651 | -347.744182 | -347.743238 | -347.782893 | 29.578 | CC12CC1C1(CC1)O2 | CC12CC1C1(CC1)O2 | true | CC12CC1C1(CC1)C2 | C1C2OC3(CC3)C12 | 110.156 | 29.562 | 1.3278 | 1 | 0 |
106,129 | 2.7782 | 1.63516 | 1.45107 | 0.6888 | 79.43 | -0.2184 | 0.0195 | 0.2379 | 1,001.6827 | 0.160212 | -385.848504 | -385.84092 | -385.839976 | -385.880432 | 30.279 | COC12C3CC1C=CC23 | COC12C3C=CC1C2C3 | false | CCC12C3CCC1C2C3 | C1=CC2C3CC1C23 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
127,420 | 2.34245 | 1.57484 | 0.96098 | 2.894 | 84.53 | -0.1984 | 0.044 | 0.2424 | 1,256.5919 | 0.170494 | -399.364379 | -399.354027 | -399.353082 | -399.399659 | 36.556 | CN1N=C(C)C(C)=C1N | Cc1nn(C)c(N)c1C | false | CC1CC(C)C(C)C1C | c1cn[nH]c1 | 125.175 | 37.0944 | 0.61914 | 3 | 1 |
132,494 | 3.06334 | 1.32629 | 0.93175 | 2.8111 | 76.41 | -0.2085 | -0.0179 | 0.1906 | 1,179.4291 | 0.125116 | -442.103366 | -442.095457 | -442.094513 | -442.135521 | 30.658 | CC1=CC(F)=CN=C1N | Cc1cc(F)cnc1N | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 126.134 | 33.3444 | 1.11132 | 2 | 1 |
16,246 | 2.78558 | 2.21854 | 1.4722 | 1.4537 | 74.49 | -0.2369 | 0.0873 | 0.3242 | 924.5642 | 0.177879 | -349.001486 | -348.993615 | -348.99267 | -349.033743 | 30.368 | CC1OCCC11CC1 | CC1OCCC12CC2 | false | CC1CCCC12CC2 | C1CC2(CC2)CO1 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
7,302 | 4.52167 | 1.20145 | 0.98117 | 4.0079 | 62.06 | -0.2547 | 0.0104 | 0.2651 | 1,112.4977 | 0.119309 | -396.028442 | -396.01982 | -396.018876 | -396.06207 | 30.675 | NC(CC#N)C(N)=O | N#CCC(N)C(N)=O | false | CCCC(C)C(C)C | 113.12 | 27.3998 | -1.28732 | 3 | 2 | |
17,139 | 5.39813 | 1.15234 | 1.09556 | 1.4664 | 72.91 | -0.2216 | 0.084 | 0.3057 | 1,137.3818 | 0.165623 | -365.014178 | -365.006244 | -365.0053 | -365.046754 | 30.122 | OC1CN(C1)C1CC1 | OC1CN(C2CC2)C1 | false | CC1CC(C2CC2)C1 | C1CN(C2CC2)C1 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
53,383 | 2.7711 | 0.93367 | 0.83874 | 0.1873 | 95.62 | -0.2352 | 0.0546 | 0.2898 | 1,549.5375 | 0.203461 | -351.136783 | -351.126027 | -351.125083 | -351.173414 | 39.196 | CC#CC1CCC1(C)C | CC#CC1CCC1(C)C | true | CCCC1CCC1(C)C | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
133,508 | 3.95553 | 0.65286 | 0.62394 | 3.3367 | 55.98 | -0.3169 | -0.0197 | 0.2972 | 1,644.3325 | 0.060998 | -545.884994 | -545.876386 | -545.875442 | -545.92205 | 28.61 | FC(F)(F)C#CCC#N | N#CCC#CC(F)(F)F | false | CCCCCC(C)(C)C | 133.072 | 24.061 | 1.46578 | 1 | 0 | |
36,619 | 5.53383 | 0.75721 | 0.72678 | 4.3225 | 76.98 | -0.2635 | 0.0348 | 0.2982 | 1,541.4622 | 0.147218 | -401.931368 | -401.922771 | -401.921827 | -401.965564 | 31.418 | N#CCCC12CCC1O2 | N#CCCC12CCC1O2 | true | CCCCC12CCC1C2 | C1CC2OC12 | 123.155 | 31.685 | 1.22158 | 2 | 0 |
35,090 | 3.07968 | 1.53495 | 1.18877 | 2.6523 | 78.23 | -0.2297 | 0.0083 | 0.238 | 1,043.7051 | 0.137574 | -380.819821 | -380.812268 | -380.811324 | -380.852063 | 29.139 | C#CC1N=CN2CCC12 | C#CC1N=CN2CCC12 | true | CCC1CCC2CCC12 | C1=NCC2CCN12 | 120.155 | 36.224 | 0.1044 | 2 | 0 |
116,219 | 2.2281 | 1.57414 | 1.03147 | 1.9812 | 71.44 | -0.2429 | 0.0612 | 0.3041 | 1,182.7373 | 0.158494 | -460.123704 | -460.114979 | -460.114035 | -460.157803 | 31.923 | COC1COCC11CO1 | COC1COCC12CO2 | false | CCC1CCCC12CC2 | C1CC2(CO1)CO2 | 130.143 | 30.299 | -0.1994 | 3 | 0 |
66,591 | 2.90075 | 1.86406 | 1.57417 | 1.3003 | 76.74 | -0.2316 | 0.0717 | 0.3033 | 920.9278 | 0.161677 | -385.848287 | -385.841452 | -385.840508 | -385.879085 | 28.912 | OC12C3C1C1C3CCC21 | OC12C3CCC4C3C1C42 | false | CC12C3CCC4C3C1C42 | C1CC2C3C1C1C2C31 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
90,706 | 3.09729 | 1.39172 | 1.09649 | 1.4226 | 83.96 | -0.2397 | 0.0191 | 0.2588 | 1,182.755 | 0.183166 | -387.095656 | -387.087195 | -387.086251 | -387.128537 | 32.933 | CC1OC2C1C=CC2C | CC1C=CC2C(C)OC12 | false | CC1CC2C(C)CCC12 | C1=CC2COC2C1 | 124.183 | 36.129 | 1.5958 | 1 | 0 |
67,572 | 3.0019 | 1.97891 | 1.48877 | 1.6092 | 69.98 | -0.2406 | 0.0759 | 0.3165 | 889.6758 | 0.137243 | -421.740871 | -421.734499 | -421.733555 | -421.771124 | 27.585 | OC12C3CC3C3C1OC23 | OC12C3CC3C3C1OC32 | false | CC12C3CC3C3C1CC32 | C1C2C1C1C3OC1C23 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
17,011 | 6.41014 | 1.40406 | 1.34472 | 1.3804 | 63.13 | -0.2672 | -0.0152 | 0.252 | 878.1395 | 0.096375 | -361.437052 | -361.430665 | -361.429721 | -361.467666 | 23.949 | N#CC1C2CC1C2=O | N#CC1C2CC1C2=O | true | CCC1C2CC1C2C | O=C1C2CC1C2 | 107.112 | 25.707 | 0.34498 | 2 | 0 |
68,405 | 2.1181 | 1.82085 | 1.52819 | 1.5416 | 84.5 | -0.2325 | 0.0792 | 0.3116 | 1,056.1613 | 0.205285 | -388.286153 | -388.277184 | -388.27624 | -388.318736 | 36.443 | CC12CC(C1)OC2(C)C | CC12CC(C1)OC2(C)C | true | CC1(C)CC2CC1(C)C2 | C1OC2CC1C2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
117,690 | 3.81079 | 0.73517 | 0.7233 | 4.0791 | 89.98 | -0.3099 | 0.0323 | 0.3422 | 1,704.7308 | 0.21501 | -368.448891 | -368.437659 | -368.436714 | -368.48519 | 41.048 | CCCC(C)(C)CC#N | CCCC(C)(C)CC#N | true | CCCC(C)(C)CCC | 125.215 | 38.919 | 2.72638 | 1 | 0 | |
95,991 | 2.76032 | 1.37925 | 1.03958 | 2.6374 | 67.63 | -0.2437 | 0.0271 | 0.2708 | 1,143.0517 | 0.149232 | -476.254069 | -476.245594 | -476.244649 | -476.288179 | 31.873 | NC(=O)C1COCC1O | NC(=O)C1COCC1O | true | CC(C)C1CCCC1C | C1CCOC1 | 131.131 | 29.5102 | -1.521 | 3 | 2 |
68,496 | 3.23933 | 1.32335 | 1.12167 | 2.3405 | 71.58 | -0.2675 | -0.0204 | 0.2471 | 1,071.3216 | 0.112231 | -416.769257 | -416.761211 | -416.760267 | -416.801903 | 29.555 | CC12NC(C1C#N)C2=O | CC12NC(C1=O)C2C#N | false | CCC1C2CC1(C)C2C | O=C1C2CC1N2 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
86,751 | 4.22247 | 0.96981 | 0.85896 | 2.101 | 81.64 | -0.2348 | 0.008 | 0.2429 | 1,373.3611 | 0.171553 | -403.118371 | -403.109855 | -403.108911 | -403.151994 | 32.617 | OC1CC(C=C1)N1CC1 | OC1C=CC(N2CC2)C1 | false | CC1CCC(C2CC2)C1 | C1=CC(N2CC2)CC1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
89,763 | 2.06301 | 1.66203 | 1.11543 | 3.9827 | 83.15 | -0.2816 | 0.0257 | 0.3073 | 1,162.5594 | 0.170851 | -366.01078 | -366.001877 | -366.000933 | -366.044579 | 33.767 | CC1CC2(CC2)C1C#N | CC1CC2(CC2)C1C#N | true | CCC1C(C)CC12CC2 | C1CC2(C1)CC2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
58,115 | 2.82378 | 0.99018 | 0.89483 | 0.6956 | 94.58 | -0.2576 | 0.0516 | 0.3093 | 1,467.8044 | 0.225175 | -352.335431 | -352.323917 | -352.322973 | -352.371474 | 43.678 | CC(C)C(C)(C)CC#C | C#CCC(C)(C)C(C)C | false | CCCC(C)(C)C(C)C | 124.227 | 42.069 | 2.6919 | 0 | 0 | |
62,364 | 2.39893 | 1.82502 | 1.18432 | 3.8648 | 66.66 | -0.2803 | -0.0378 | 0.2425 | 997.1017 | 0.098902 | -436.631875 | -436.624034 | -436.62309 | -436.664184 | 29.142 | CC1(C#N)C2OC1C2=O | CC1(C#N)C2OC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1O2 | 123.111 | 27.388 | -0.13362 | 3 | 0 |
107,412 | 2.87758 | 1.22977 | 1.03032 | 1.9864 | 75.79 | -0.2031 | 0.0611 | 0.2642 | 1,237.4086 | 0.170125 | -440.254093 | -440.245012 | -440.244067 | -440.287977 | 33.756 | CN1CC2OC2(CO)C1 | CN1CC2OC2(CO)C1 | true | CCC12CC(C)CC1C2 | C1NCC2OC12 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
26,002 | 4.93923 | 0.94395 | 0.80132 | 1.6307 | 69.94 | -0.2396 | -0.0195 | 0.2201 | 1,370.9369 | 0.123481 | -437.93932 | -437.930815 | -437.929871 | -437.974255 | 29.748 | CC(=O)CC1=COC=N1 | CC(=O)Cc1cocn1 | false | CC(C)CC1CCCC1 | c1cocn1 | 125.127 | 30.888 | 0.8061 | 3 | 0 |
64,020 | 2.06781 | 1.79433 | 1.34724 | 0.1252 | 90.81 | -0.2191 | 0.0287 | 0.2478 | 1,110.0126 | 0.205837 | -351.162568 | -351.1537 | -351.152756 | -351.195236 | 36.278 | CC1(C)CC=CC11CC1 | CC1(C)CC=CC12CC2 | false | CC1(C)CCCC12CC2 | C1=CC2(CC1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
118,072 | 2.19369 | 0.92497 | 0.76651 | 2.3234 | 86.42 | -0.25 | 0.0785 | 0.3286 | 1,679.3468 | 0.225795 | -426.633887 | -426.622105 | -426.621161 | -426.671533 | 42.225 | CCOC(C)C(O)CC | CCOC(C)C(O)CC | true | CCCC(C)C(C)CC | 132.203 | 37.3858 | 1.1823 | 2 | 1 | |
118,564 | 1.57081 | 1.23382 | 0.76872 | 3.1204 | 73 | -0.2484 | 0.0332 | 0.2815 | 1,496.6223 | 0.169333 | -477.435538 | -477.424759 | -477.423815 | -477.472501 | 37.258 | OCCC(CO)NC=O | O=CNC(CO)CCO | false | CCCC(CC)CCC | 133.147 | 31.7763 | -1.5243 | 3 | 3 | |
17,258 | 3.00923 | 2.09108 | 1.75803 | 0.2208 | 79.96 | -0.2622 | 0.0941 | 0.3563 | 878.7303 | 0.177435 | -311.807703 | -311.800286 | -311.799341 | -311.838739 | 30.11 | CC12CC(C1)C21CC1 | CC12CC(C1)C21CC1 | true | CC12CC(C1)C21CC1 | C1C2CC1C21CC1 | 108.184 | 32.498 | 2.1965 | 0 | 0 |
43,365 | 2.53596 | 1.84059 | 1.22978 | 3.3747 | 76.2 | -0.2425 | -0.0777 | 0.1648 | 987.0876 | 0.114034 | -420.630396 | -420.623398 | -420.622453 | -420.661991 | 27.041 | O=C1C=CC=CC2OC12 | O=C1C=CC=CC2OC12 | true | CC1CCCCC2CC12 | O=C1C=CC=CC2OC12 | 122.123 | 31.948 | 0.4489 | 2 | 0 |
37,410 | 3.53617 | 1.83115 | 1.71982 | 1.6447 | 72.71 | -0.2283 | 0.0781 | 0.3065 | 852.8265 | 0.152039 | -401.88421 | -401.878489 | -401.877545 | -401.91393 | 25.474 | C1C2C3CC4OC3C4N12 | C1C2OC3C1C1CN1C23 | false | C1C2CC3C1C1CC1C23 | C1C2OC3C1C1CN1C23 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
80,757 | 4.44126 | 1.09983 | 1.08095 | 2.8484 | 61.5 | -0.2445 | -0.0452 | 0.1993 | 1,111.7417 | 0.110797 | -494.858892 | -494.850936 | -494.849991 | -494.892125 | 28.874 | OC1C2OC(OC12)C=O | O=CC1OC2C(O)C2O1 | false | CCC1CC2C(C)C2C1 | C1OC2CC2O1 | 130.099 | 25.6048 | -1.3301 | 4 | 1 |
73,730 | 2.61407 | 1.89455 | 1.39925 | 0.9125 | 74.22 | -0.2313 | 0.0696 | 0.3009 | 966.8005 | 0.161318 | -422.991176 | -422.983966 | -422.983022 | -423.022222 | 30.028 | OC12COCC3CC1C23 | OC12COCC3CC1C32 | false | CC12CCCC3CC1C32 | C1OCC2C3CC1C23 | 126.155 | 30.8558 | 0.0136 | 2 | 1 |
63,263 | 2.10156 | 1.50752 | 1.37136 | 2.7307 | 75.51 | -0.2411 | 0.0263 | 0.2674 | 1,105.275 | 0.167616 | -440.318696 | -440.308428 | -440.307484 | -440.353153 | 38.297 | CC1(C)NC(=O)C1(C)O | CC1(C)NC(=O)C1(C)O | true | CC1CC(C)(C)C1(C)C | O=C1CCN1 | 129.159 | 32.8455 | -0.3542 | 2 | 2 |
85,446 | 2.59828 | 1.47923 | 1.11871 | 4.0463 | 76.95 | -0.2517 | 0.0295 | 0.2813 | 1,134.6924 | 0.160211 | -419.206647 | -419.198329 | -419.197385 | -419.239672 | 32.059 | CC1OC(=N)CC11CN1 | CC1OC(=N)CC12CN2 | false | CC1CC(C)C2(CC2)C1 | N=C1CC2(CN2)CO1 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
36,258 | 5.32981 | 0.98623 | 0.95494 | 5.5029 | 77.17 | -0.2466 | 0.0339 | 0.2805 | 1,239.0649 | 0.137034 | -380.782416 | -380.775117 | -380.774172 | -380.814757 | 28.04 | N#CCC1C2C3CC2N13 | N#CCC1C2C3CC2N13 | true | CCCC1C2C3CC2C13 | C1C2C3CN2C13 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
16,678 | 2.93139 | 2.26294 | 1.8258 | 3.06 | 63.6 | -0.2311 | -0.0194 | 0.2118 | 794.1263 | 0.13096 | -383.73368 | -383.7269 | -383.725956 | -383.764516 | 26.332 | CC1C2CC(=O)C1O2 | CC1C2CC(=O)C1O2 | true | CC1CC2CC1C2C | O=C1CC2CC1O2 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
40,006 | 3.2746 | 1.59061 | 1.49299 | 1.589 | 78.32 | -0.2416 | 0.0118 | 0.2534 | 967.7609 | 0.161681 | -385.870823 | -385.863991 | -385.863046 | -385.901737 | 28.882 | C1CC11CC2OC1C=C2 | C1=CC2OC1CC21CC1 | false | C1CC2CC1CC21CC1 | C1=CC2OC1CC21CC1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
58,766 | 2.92603 | 1.30899 | 1.2516 | 1.4154 | 84.94 | -0.2337 | 0.0803 | 0.314 | 1,173.5661 | 0.206368 | -388.283053 | -388.274274 | -388.273329 | -388.316138 | 34.975 | CC(C)C12CC(C1)CO2 | CC(C)C12CC(CO1)C2 | false | CC(C)C12CCC(C1)C2 | C1OC2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
31,227 | 2.08356 | 1.35329 | 0.89672 | 2.0007 | 83.85 | -0.1946 | 0.0448 | 0.2394 | 1,344.26 | 0.171304 | -403.1844 | -403.174744 | -403.1738 | -403.220651 | 35.048 | CCC1=C(CO)C=CN1 | CCc1[nH]ccc1CO | false | CCC1CCCC1CC | c1cc[nH]c1 | 125.171 | 36.0935 | 1.0694 | 1 | 2 |
123,787 | 5.26947 | 0.99033 | 0.86643 | 3.8594 | 76.7 | -0.2075 | 0.017 | 0.2245 | 1,314.099 | 0.137099 | -417.981535 | -417.973633 | -417.972689 | -418.014947 | 29.587 | C1CC1NC1=CC=NO1 | c1cc(NC2CC2)on1 | false | C1CCC(CC2CC2)C1 | c1cc(NC2CC2)on1 | 124.143 | 33.1477 | 1.2489 | 3 | 1 |
112,556 | 2.36113 | 1.10252 | 0.96112 | 0.1085 | 95.81 | -0.2687 | 0.0759 | 0.3445 | 1,466.6708 | 0.250489 | -353.565226 | -353.554224 | -353.55328 | -353.600488 | 42.251 | CCC1CC(C)(C)C1C | CCC1CC(C)(C)C1C | true | CCC1CC(C)(C)C1C | C1CCC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
53,754 | 4.95436 | 0.6045 | 0.55583 | 3.0563 | 79.78 | -0.2524 | -0.0195 | 0.2329 | 1,926.5897 | 0.135156 | -417.979859 | -417.969952 | -417.969007 | -418.017148 | 33.839 | NC(=O)C#CCC1CN1 | NC(=O)C#CCC1CN1 | true | CC(C)CCCC1CC1 | C1CN1 | 124.143 | 33.3781 | -1.163 | 2 | 2 |
38,720 | 2.54313 | 2.02999 | 1.5827 | 2.3099 | 77.24 | -0.2314 | 0.0775 | 0.3088 | 926.5246 | 0.175016 | -403.106694 | -403.09994 | -403.098996 | -403.137321 | 28.877 | C1C2NC22CC1COC2 | C1OCC23CC1CC2N3 | false | C1CC2CC3CC3(C1)C2 | C1OCC23CC1CC2N3 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
49,832 | 1.94694 | 1.76032 | 1.11436 | 3.1905 | 69.31 | -0.2657 | -0.0442 | 0.2216 | 1,077.4605 | 0.098266 | -436.64307 | -436.634626 | -436.633681 | -436.676924 | 30.011 | N=C1OC(C=O)C1C#C | C#CC1C(=N)OC1C=O | false | CCC1CC(C)C1CC | N=C1CCO1 | 123.111 | 30.9867 | -0.18923 | 3 | 1 |
50,143 | 3.95518 | 1.14425 | 0.94968 | 5.2834 | 71.93 | -0.2538 | -0.0369 | 0.2168 | 1,194.4062 | 0.11207 | -453.928905 | -453.920751 | -453.919807 | -453.962202 | 28.997 | N=CN1CC2(CO2)C1=O | N=CN1CC2(CO2)C1=O | true | CCC1CC2(CC2)C1C | O=C1NCC12CO2 | 126.115 | 29.1797 | -0.79533 | 3 | 1 |
44,713 | 3.37946 | 1.35154 | 1.14597 | 3.9062 | 65.95 | -0.2433 | 0.0125 | 0.2557 | 1,042.3226 | 0.114958 | -454.010085 | -454.002817 | -454.001873 | -454.042293 | 27.582 | O=C1NC2CC(=O)NC12 | O=C1CC2NC(=O)C2N1 | false | CC1CC2CC(C)C2C1 | O=C1CC2NC(=O)C2N1 | 126.115 | 28.4784 | -1.6267 | 2 | 2 |
84,662 | 2.45102 | 1.83883 | 1.40266 | 2.8415 | 67.84 | -0.257 | -0.0244 | 0.2326 | 955.3499 | 0.137535 | -458.948268 | -458.94091 | -458.939966 | -458.979676 | 29.798 | OC1C=CC2OC2C1O | OC1C=CC2OC2C1O | true | CC1CCC2CC2C1C | C1=CC2OC2CC1 | 128.127 | 29.8146 | -0.9546 | 3 | 2 |
61,184 | 3.54778 | 0.8389 | 0.77339 | 2.7359 | 78.18 | -0.272 | 0.0056 | 0.2776 | 1,477.6048 | 0.144613 | -401.926107 | -401.915865 | -401.914921 | -401.96152 | 36.752 | CC(CC#C)C(O)C#N | C#CCC(C)C(O)C#N | false | CCCC(C)C(C)CC | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
117,086 | 2.90661 | 0.89758 | 0.81705 | 3.4365 | 83.32 | -0.2377 | -0.0089 | 0.2289 | 1,570.3336 | 0.201195 | -425.435985 | -425.424567 | -425.423623 | -425.472848 | 40.84 | COCC(=O)C(C)(C)C | COCC(=O)C(C)(C)C | true | CCCC(C)C(C)(C)C | 130.187 | 36.338 | 1.248 | 2 | 0 | |
66,991 | 2.64153 | 2.08186 | 1.59514 | 1.2596 | 55.71 | -0.241 | -0.0432 | 0.1978 | 825.7052 | 0.088996 | -493.669405 | -493.662717 | -493.661773 | -493.700475 | 25.84 | OC12C3OC(OC13)C2=O | O=C1C2OC3C(O2)C13O | false | CC1C2CC3C(C2)C13C | O=C1C2OC3C(O2)C13 | 128.083 | 23.4908 | -1.5761 | 4 | 1 |
118,006 | 3.50978 | 0.77071 | 0.66233 | 4.0235 | 76.56 | -0.2786 | 0.0099 | 0.2885 | 1,697.139 | 0.168171 | -440.293786 | -440.282935 | -440.281991 | -440.330257 | 38.274 | CCCC(O)C(O)C#N | CCCC(O)C(O)C#N | true | CCCC(C)C(C)CC | 129.159 | 32.5346 | 0.03188 | 3 | 2 | |
43,337 | 2.85987 | 2.02061 | 1.51048 | 4.4372 | 73.28 | -0.2426 | -0.0508 | 0.1918 | 881.4716 | 0.126782 | -400.735684 | -400.729282 | -400.728337 | -400.766346 | 26.162 | O=C1C=CC2CC3C2N13 | O=C1C=CC2CC3C2N13 | true | CC1CCC2CC3C1C23 | O=C1C=CC2CC3C2N13 | 121.139 | 31.669 | 0.1555 | 1 | 0 |
6,331 | 5.28624 | 1.13129 | 0.9445 | 0.8311 | 70.67 | -0.2199 | -0.0011 | 0.2188 | 1,225.3978 | 0.141159 | -397.234171 | -397.224793 | -397.223849 | -397.268999 | 32.686 | CN=C(N)NC(C)=O | CN=C(N)NC(C)=O | true | CCC(C)CC(C)C | 115.136 | 31.3631 | -0.933 | 2 | 2 | |
87,100 | 2.83833 | 1.16678 | 0.99112 | 2.7554 | 81.61 | -0.2536 | -0.0658 | 0.1878 | 1,256.2138 | 0.144588 | -401.912544 | -401.902703 | -401.901759 | -401.947329 | 35.64 | CC1NC1(C)C(=O)C#C | C#CC(=O)C1(C)NC1C | false | CCC(C)C1(C)CC1C | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
28,805 | 3.42564 | 1.2372 | 0.91406 | 4.7318 | 90.29 | -0.2294 | -0.0732 | 0.1562 | 1,243.6623 | 0.137633 | -384.744797 | -384.73688 | -384.735935 | -384.777538 | 29.927 | CC1=CC=CC(=O)C=C1 | Cc1cccc(=O)cc1 | false | CC1CCCC(C)CC1 | O=c1cccccc1 | 120.151 | 37.449 | 1.35522 | 1 | 0 |
37,423 | 2.86255 | 2.12222 | 1.73093 | 1.8852 | 76.34 | -0.2066 | 0.0667 | 0.2733 | 864.6761 | 0.164018 | -382.008896 | -382.002803 | -382.001859 | -382.038949 | 26.674 | C1C2CC3C4NC4C1N23 | C1C2CC3C4NC4C1N23 | true | C1C2C1C1CC3CC2C31 | C1C2CC3C4NC4C1N23 | 122.171 | 33.1487 | -0.4444 | 2 | 1 |
44,384 | 3.69878 | 1.54721 | 1.41345 | 2.885 | 75.82 | -0.2601 | 0.0267 | 0.2868 | 960.2444 | 0.151401 | -401.935127 | -401.928746 | -401.927802 | -401.96574 | 26.865 | N=C1OC2C3CC(C3)C12 | N=C1OC2C3CC(C3)C12 | true | CC1CC2C3CC(C3)C12 | N=C1OC2C3CC(C3)C12 | 123.155 | 32.3037 | 1.01847 | 2 | 1 |
115,785 | 3.07175 | 0.93737 | 0.79821 | 2.9215 | 69.97 | -0.2567 | 0.015 | 0.2717 | 1,419.7188 | 0.147452 | -476.215842 | -476.206644 | -476.2057 | -476.251268 | 32.437 | OCC1OCC1NC=O | O=CNC1COC1CO | false | CCCC1CCC1CC | C1COC1 | 131.131 | 29.8135 | -1.5079 | 3 | 2 |
125,346 | 3.31663 | 1.79472 | 1.17303 | 2.696 | 73.19 | -0.2023 | 0.0057 | 0.208 | 986.1949 | 0.116104 | -413.022611 | -413.015536 | -413.014592 | -413.054042 | 26.888 | CC1=CN=C2NC=NN12 | Cc1cnc2[nH]cnn12 | false | CC1CCC2CCCC12 | c1cn2nc[nH]c2n1 | 122.131 | 32.0747 | 0.36582 | 3 | 1 |
16,868 | 3.94447 | 1.87243 | 1.415 | 3.7728 | 68.21 | -0.2336 | 0.0354 | 0.2691 | 881.8382 | 0.145309 | -363.898593 | -363.891842 | -363.890897 | -363.929522 | 26.691 | O=C1CCC2CC2N1 | O=C1CCC2CC2N1 | true | CC1CCC2CC2C1 | O=C1CCC2CC2N1 | 111.144 | 29.2717 | 0.2849 | 1 | 1 |
75,621 | 2.04038 | 1.77167 | 1.10296 | 2.8423 | 72.38 | -0.2401 | -0.0334 | 0.2067 | 1,117.2897 | 0.145545 | -439.055595 | -439.046219 | -439.045275 | -439.090012 | 33.777 | CC1C(=O)C(O)C11CN1 | CC1C(=O)C(O)C12CN2 | false | CC1C(C)C2(CC2)C1C | O=C1CC2(CN2)C1 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
118,528 | 1.662 | 1.2225 | 0.75665 | 0.7794 | 88.66 | -0.2382 | 0.0515 | 0.2897 | 1,587.7981 | 0.201719 | -388.260434 | -388.248904 | -388.24796 | -388.298248 | 40.79 | CCOC(CC)CC#C | C#CCC(CC)OCC | false | CCCC(CC)CCC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
75,502 | 2.54196 | 1.42785 | 0.9996 | 0.0932 | 91.56 | -0.2217 | 0.0332 | 0.2549 | 1,271.0961 | 0.208009 | -351.162678 | -351.154176 | -351.153232 | -351.195324 | 34.406 | CC1=CCCC2CC2C1 | CC1=CCCC2CC2C1 | true | CC1CCCC2CC2C1 | C1=CCC2CC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
109,993 | 1.90425 | 1.43062 | 0.8815 | 5.1579 | 77.7 | -0.2341 | 0.0316 | 0.2656 | 1,333.357 | 0.170007 | -440.291598 | -440.281694 | -440.28075 | -440.327318 | 34.93 | CC1CN(C=O)C1CO | CC1CN(C=O)C1CO | true | CCC1CC(C)C1CC | C1CNC1 | 129.159 | 32.8078 | -0.5446 | 2 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.