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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
54,552 | 2.9933 | 1.60169 | 1.19982 | 1.8234 | 72.68 | -0.2338 | -0.0239 | 0.2099 | 1,029.6916 | 0.134248 | -421.748603 | -421.740718 | -421.739774 | -421.781533 | 29.717 | CC(=O)C12CC3C1OC23 | CC(=O)C12CC3C1OC32 | false | CC(C)C12CC3C1CC32 | C1C2C3OC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
101,057 | 2.18084 | 1.32631 | 0.9339 | 5.556 | 79.73 | -0.2625 | 0.0276 | 0.2901 | 1,307.0753 | 0.171074 | -399.312435 | -399.302492 | -399.301548 | -399.347452 | 36.301 | CCC(N)C1(CN1)C#N | CCC(N)C1(C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 125.175 | 34.6131 | -0.41072 | 3 | 2 |
16,630 | 3.01998 | 2.35934 | 1.54082 | 2.9017 | 63.66 | -0.2469 | -0.0208 | 0.2261 | 830.7946 | 0.130328 | -383.757844 | -383.750719 | -383.749774 | -383.789274 | 26.948 | CC1C2OC2CC1=O | CC1C(=O)CC2OC21 | false | CC1CC2CC2C1C | O=C1CC2OC2C1 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
23,830 | 4.19693 | 2.03626 | 1.37105 | 2.3315 | 47.63 | -0.2859 | -0.1149 | 0.171 | 758.766 | 0.049502 | -470.802514 | -470.796833 | -470.795888 | -470.832762 | 20.214 | FC1=NC(=O)NN=N1 | O=c1nc(F)nn[nH]1 | false | CC1CCCC(C)C1 | O=c1ncnn[nH]1 | 116.055 | 20.4057 | -1.301 | 4 | 1 |
38,877 | 2.72071 | 2.12624 | 1.95277 | 0.8617 | 75.51 | -0.2216 | 0.0907 | 0.3123 | 847.5783 | 0.177672 | -403.128788 | -403.123055 | -403.122111 | -403.15843 | 26.214 | C1C2CN3CC2OCC13 | C1OC2CN3CC2CC13 | false | C1CC2CC3CC2CC13 | C1OC2CN3CC2CC13 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
53,196 | 3.92029 | 0.99854 | 0.89624 | 1.5738 | 85.64 | -0.2217 | 0.0093 | 0.231 | 1,355.1003 | 0.147573 | -364.761884 | -364.75329 | -364.752346 | -364.796825 | 31.446 | CC#CC1C=CC2CN12 | CC#CC1C=CC2CN12 | true | CCCC1CCC2CC12 | C1=CC2CN2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
77,118 | 3.10511 | 1.1411 | 0.92116 | 4.7673 | 78.63 | -0.2434 | 0.0205 | 0.2639 | 1,284.3028 | 0.158973 | -419.189441 | -419.180494 | -419.17955 | -419.223666 | 32.718 | CC1N(CC11CN1)C=O | CC1N(C=O)CC12CN2 | false | CCC1CC2(CC2)C1C | C1NCC12CN2 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
67,810 | 2.43445 | 1.96003 | 1.6238 | 1.2452 | 68.23 | -0.2089 | 0.0068 | 0.2157 | 889.4525 | 0.124122 | -437.811285 | -437.803739 | -437.802795 | -437.842666 | 30.304 | OC12C=CC3NC1C23O | OC12C=CC3NC1C32O | false | CC12CCC3CC1C32C | C1=CC2C3NC1C23 | 125.127 | 29.7513 | -1.6276 | 3 | 3 |
121,208 | 2.37871 | 0.92592 | 0.71895 | 2.9725 | 86.91 | -0.2427 | -0.0193 | 0.2234 | 1,651.2424 | 0.204486 | -388.297169 | -388.286995 | -388.286051 | -388.333404 | 36.709 | CCCC1CCC1C=O | CCCC1CCC1C=O | true | CCCC1CCC1CC | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
59,277 | 3.02786 | 1.28081 | 1.0079 | 1.2987 | 83.35 | -0.2264 | 0.0172 | 0.2436 | 1,232.8272 | 0.182813 | -387.085375 | -387.076659 | -387.075714 | -387.118636 | 34.252 | CC(O)C1C=CC2CC12 | CC(O)C1C=CC2CC21 | false | CC(C)C1CCC2CC21 | C1=CC2CC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
47,733 | 2.50547 | 1.65828 | 1.1325 | 3.2482 | 71.91 | -0.2211 | -0.029 | 0.1921 | 1,080.1008 | 0.148854 | -439.077181 | -439.069257 | -439.068313 | -439.109912 | 30.375 | O=C1CNCCC11CO1 | O=C1CNCCC12CO2 | false | CC1CCCCC12CC2 | O=C1CNCCC12CO2 | 127.143 | 31.1767 | -0.6822 | 3 | 1 |
34,094 | 3.63696 | 1.55487 | 1.34206 | 2.1133 | 70.13 | -0.2256 | 0.0096 | 0.2351 | 943.6172 | 0.112121 | -420.532255 | -420.525365 | -420.524421 | -420.563363 | 27.684 | C#CC12COC3C(O1)C23 | C#CC12COC3C(O1)C32 | false | CCC12CCC3C(C1)C32 | C1OC2C3OC1C23 | 122.123 | 29.667 | -0.2142 | 2 | 0 |
127,534 | 4.58541 | 1.24671 | 1.01002 | 0.4091 | 80.15 | -0.2341 | -0.0008 | 0.2334 | 1,184.2649 | 0.151048 | -398.148754 | -398.141 | -398.140055 | -398.181515 | 28.766 | CN1N=C2CCCC2=N1 | Cn1nc2c(n1)CCC2 | false | CC1CC2CCCC2C1 | C1Cc2n[nH]nc2C1 | 123.159 | 33.028 | 0.3038 | 3 | 0 |
56,454 | 2.01207 | 1.24011 | 0.99914 | 1.8917 | 79.84 | -0.2452 | -0.0297 | 0.2155 | 1,279.4941 | 0.131071 | -384.639784 | -384.629528 | -384.628584 | -384.676365 | 36.466 | CC(C#C)C(=O)CC#C | C#CCC(=O)C(C)C#C | false | CCCC(C)C(C)CC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
19,267 | 2.93268 | 2.03787 | 1.47081 | 3.6852 | 68.98 | -0.2314 | 0.0176 | 0.249 | 903.697 | 0.142276 | -363.856474 | -363.848793 | -363.847849 | -363.888923 | 28.353 | CCN1C2CC2C1=O | CCN1C(=O)C2CC21 | false | CCC1C(C)C2CC12 | O=C1NC2CC12 | 111.144 | 29.282 | 0.237 | 1 | 0 |
98,314 | 4.04429 | 0.79758 | 0.67736 | 2.1137 | 87.12 | -0.2371 | -0.0078 | 0.2293 | 1,710.8913 | 0.180282 | -420.44834 | -420.437421 | -420.436476 | -420.484999 | 37.784 | CCC(=O)N(C)C=NC | CCC(=O)N(C)C=NC | true | CCCC(C)C(C)CC | 128.175 | 37.477 | 0.5129 | 2 | 0 | |
42,514 | 3.19761 | 1.23186 | 1.04759 | 1.2739 | 74.72 | -0.2496 | -0.0382 | 0.2114 | 1,152.2609 | 0.109521 | -420.565931 | -420.557589 | -420.556645 | -420.599264 | 30.885 | O=C1C(OC11CC1)C#C | C#CC1OC2(CC2)C1=O | false | CCC1CC2(CC2)C1C | O=C1COC12CC2 | 122.123 | 30.678 | 0.1201 | 2 | 0 |
63,668 | 4.26097 | 0.70134 | 0.66553 | 4.3169 | 85.04 | -0.2407 | 0.0375 | 0.2782 | 1,731.8953 | 0.180639 | -383.267049 | -383.256837 | -383.255893 | -383.302711 | 36.988 | CC1(C)CN1CCC#N | CC1(C)CN1CCC#N | true | CCCCC1CC1(C)C | C1CN1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
119,893 | 4.32577 | 0.88693 | 0.76347 | 2.1078 | 78.29 | -0.2383 | 0.0329 | 0.2711 | 1,532.2942 | 0.171171 | -440.286774 | -440.277568 | -440.276624 | -440.321653 | 32.821 | COCC1=NCCCO1 | COCC1=NCCCO1 | true | CCCC1CCCCC1 | C1=NCCCO1 | 129.159 | 34.747 | 0.4516 | 3 | 0 |
127,784 | 3.66833 | 1.72628 | 1.18267 | 3.9438 | 66.73 | -0.2614 | -0.0585 | 0.2029 | 947.7013 | 0.092867 | -445.061656 | -445.054999 | -445.054055 | -445.093032 | 24.381 | CN1N=NC2=NNN=C12 | Cn1nnc2n[nH]nc21 | false | CC1CCC2CCCC12 | n1nc2n[nH]nc2[nH]1 | 124.107 | 28.4497 | -0.9136 | 5 | 1 |
86,615 | 2.63258 | 1.16942 | 1.01313 | 1.5272 | 85.39 | -0.2452 | 0.0687 | 0.3139 | 1,318.4489 | 0.205518 | -388.266117 | -388.256421 | -388.255477 | -388.300751 | 36.818 | CC1CC(C2CC2)C1O | CC1CC(C2CC2)C1O | true | CC1CC(C2CC2)C1C | C1CC(C2CC2)C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
25,066 | 3.9664 | 1.01096 | 0.8546 | 4.6599 | 64.2 | -0.2352 | -0.0064 | 0.2288 | 1,253.0303 | 0.089981 | -452.808933 | -452.801177 | -452.800233 | -452.842223 | 27.677 | O=C1NC(CC#N)=CO1 | N#CCc1coc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 124.099 | 28.6457 | 0.03398 | 3 | 1 |
11,123 | 6.08712 | 0.93088 | 0.87938 | 3.1354 | 76.41 | -0.244 | -0.0176 | 0.2264 | 1,348.8174 | 0.175835 | -349.010843 | -349.001948 | -349.001004 | -349.045093 | 31.91 | CCC1CC(C1)C=O | CCC1CC(C=O)C1 | false | CCC1CC(CC)C1 | C1CCC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
12,599 | 3.12575 | 2.12326 | 1.32637 | 1.272 | 62.53 | -0.2596 | -0.0415 | 0.2182 | 886.1922 | 0.118476 | -399.838822 | -399.831235 | -399.830291 | -399.871263 | 27.269 | CC1C(=N)OCC1=O | CC1C(=N)OCC1=O | true | CC1CCC(C)C1C | N=C1CC(=O)CO1 | 113.116 | 27.8497 | 0.19907 | 3 | 1 |
15,399 | 3.87282 | 1.09336 | 0.92282 | 1.0846 | 67.63 | -0.2614 | 0.0196 | 0.281 | 1,228.4553 | 0.127804 | -383.673545 | -383.664778 | -383.663833 | -383.707549 | 30.984 | OCCC1OC1C#C | C#CC1OC1CCO | false | CCCC1CC1CC | C1CO1 | 112.128 | 29.1968 | -0.2306 | 2 | 1 |
19,205 | 2.76627 | 2.71673 | 2.68996 | 2.2208 | 63.31 | -0.2389 | 0.0054 | 0.2443 | 684.0649 | 0.133825 | -383.739249 | -383.73344 | -383.732496 | -383.768844 | 23.822 | C1OC2OCC1C=C2 | C1=CC2OCC1CO2 | false | C1CC2CCC1CC2 | C1=CC2OCC1CO2 | 112.128 | 28.322 | 0.5453 | 2 | 0 |
108,609 | 2.86237 | 1.21733 | 0.874 | 6.0016 | 88.16 | -0.2016 | -0.0041 | 0.1975 | 1,338.5623 | 0.17073 | -403.205609 | -403.195784 | -403.19484 | -403.24064 | 35.09 | CNC1=C(C)C(=O)CC1 | CNC1=C(C)C(=O)CC1 | true | CCC1CCC(C)C1C | O=C1C=CCC1 | 125.171 | 36.0007 | 0.8427 | 2 | 1 |
86,666 | 2.59046 | 1.19038 | 1.03492 | 2.5839 | 73.13 | -0.2442 | -0.0256 | 0.2185 | 1,217.8096 | 0.15562 | -460.158458 | -460.148456 | -460.147512 | -460.193483 | 36.438 | CC1(O)C(O)CC1C=O | CC1(O)C(O)CC1C=O | true | CCC1CC(C)C1(C)C | C1CCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
96,478 | 2.33713 | 1.42955 | 0.97953 | 1.5492 | 87.7 | -0.2292 | 0.0158 | 0.245 | 1,290.9474 | 0.206519 | -388.297138 | -388.287949 | -388.287004 | -388.330707 | 35.949 | CC1CCOCC=C1C | CC1=CCOCCC1C | false | CC1CCCCCC1C | C1=CCOCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
120,496 | 3.10761 | 0.89427 | 0.80753 | 1.2674 | 76.06 | -0.2479 | 0.051 | 0.2989 | 1,527.955 | 0.179794 | -461.328634 | -461.318235 | -461.317291 | -461.3654 | 36.593 | COCC1OC(C)C1O | COCC1OC(C)C1O | true | CCCC1CC(C)C1C | C1COC1 | 132.159 | 32.2178 | -0.219 | 3 | 1 |
52,599 | 2.05205 | 1.11238 | 0.91651 | 2.2002 | 82.5 | -0.2585 | -0.0049 | 0.2536 | 1,369.444 | 0.106549 | -383.370233 | -383.359614 | -383.35867 | -383.407095 | 37.029 | CC#CC(O)(C#C)C#C | C#CC(O)(C#C)C#CC | false | CCCC(C)(CC)CC | 118.135 | 36.0658 | 0.0072 | 1 | 1 | |
6,842 | 2.98514 | 1.53181 | 1.34166 | 0.9447 | 78.7 | -0.2429 | 0.086 | 0.3288 | 1,078.8931 | 0.19844 | -350.195464 | -350.186016 | -350.185072 | -350.229117 | 35.132 | COC1CCC1(C)C | COC1CCC1(C)C | true | CCC1CCC1(C)C | C1CCC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
66,651 | 3.99103 | 1.57615 | 1.43243 | 0.4525 | 73.47 | -0.2116 | 0.0754 | 0.287 | 941.7653 | 0.150306 | -401.881164 | -401.874562 | -401.873618 | -401.91173 | 27.864 | OC12C3C1N1CCC3C21 | OC12C3C4CCN(C41)C32 | false | CC12C3C4CCC3C1C42 | C1CN2C3C1C1C3C12 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
111,567 | 3.46196 | 1.49891 | 1.30966 | 2.1773 | 74.64 | -0.2166 | 0.0688 | 0.2854 | 1,022.7811 | 0.161992 | -419.119126 | -419.111883 | -419.110938 | -419.150999 | 28.857 | COC1C2NC3C2NC13 | COC1C2NC3C2NC31 | false | CCC1C2CC3C1CC23 | C1C2NC3C1NC23 | 126.159 | 32.2204 | -1.3042 | 3 | 2 |
33,998 | 3.27353 | 1.33299 | 1.12008 | 4.3048 | 81.55 | -0.2559 | 0.0099 | 0.2658 | 1,112.5577 | 0.149979 | -364.8367 | -364.829019 | -364.828075 | -364.868793 | 30.063 | N#CC12CC1CC=CC2 | N#CC12CC=CCC1C2 | false | CCC12CCCCC1C2 | C1=CCC2CC2C1 | 119.167 | 34.527 | 1.86628 | 1 | 0 |
121,407 | 3.91507 | 0.83688 | 0.72632 | 2.2412 | 83.16 | -0.2416 | 0.0855 | 0.3271 | 1,623.6306 | 0.206801 | -425.427 | -425.417602 | -425.416658 | -425.461566 | 34.975 | COCC1CCCOC1 | COCC1CCCOC1 | true | CCCC1CCCCC1 | C1CCOCC1 | 130.187 | 35.419 | 1.0594 | 2 | 0 |
89,248 | 2.50919 | 1.80242 | 1.34642 | 3.2527 | 77.7 | -0.2262 | 0.0665 | 0.2928 | 1,020.1619 | 0.171936 | -403.083047 | -403.075276 | -403.074332 | -403.114663 | 32.146 | CC12CC(O)C1C1NC21 | CC12CC(O)C1C1NC12 | false | CC1CC2(C)C3CC3C12 | C1CC2C1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
54,464 | 3.47479 | 1.37006 | 1.13174 | 3.953 | 72.84 | -0.2169 | 0.0201 | 0.237 | 1,074.4119 | 0.136643 | -417.953494 | -417.945718 | -417.944774 | -417.985816 | 30.824 | NC(=O)C12CC1C1NC21 | NC(=O)C12CC1C1NC12 | false | CC(C)C12CC1C1CC12 | C1C2C1C1NC21 | 124.143 | 30.4461 | -1.168 | 2 | 2 |
103,200 | 2.99663 | 1.49689 | 1.26245 | 2.7875 | 77 | -0.239 | 0.0617 | 0.3007 | 1,074.2418 | 0.170837 | -403.086056 | -403.07771 | -403.076765 | -403.118754 | 32.81 | CCC1(O)C2C3CC1N23 | CCC1(O)C2CC3C1N32 | false | CCC1(C)C2CC3C2C31 | C1C2CC3C1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
83,962 | 2.15571 | 1.88968 | 1.73136 | 1.2663 | 81.49 | -0.2302 | 0.0202 | 0.2504 | 973.2081 | 0.185702 | -387.096978 | -387.089506 | -387.088562 | -387.128289 | 31.034 | CC1C2COCC1C=C2 | CC1C2C=CC1COC2 | false | CC1C2CCCC1CC2 | C1=CC2COCC1C2 | 124.183 | 36.103 | 1.4549 | 1 | 0 |
17,742 | 3.88697 | 2.53358 | 2.10902 | 1.9188 | 70.15 | -0.2229 | 0.0764 | 0.2992 | 719.2396 | 0.143636 | -326.642737 | -326.636721 | -326.635777 | -326.672337 | 25.149 | CC12CC3C1C1C2N31 | CC12CC3C1C1C2N31 | true | CC12CC3C4C(C31)C42 | C1C2C3C1N1C2C31 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
103,408 | 2.40953 | 1.36902 | 1.22552 | 2.6102 | 77.37 | -0.2487 | 0.0625 | 0.3112 | 1,148.0708 | 0.181276 | -424.189075 | -424.179542 | -424.178598 | -424.222829 | 36.531 | CC1(CO)C2CC2C1O | CC1(CO)C(O)C2CC21 | false | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
86,511 | 4.18553 | 0.66216 | 0.62925 | 2.9846 | 81.9 | -0.2623 | -0.0586 | 0.2038 | 1,746.9205 | 0.134062 | -421.788609 | -421.779183 | -421.778239 | -421.824804 | 32.702 | OC1CC(C1)C#CC=O | O=CC#CC1CC(O)C1 | false | CCCCC1CC(C)C1 | C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
93,290 | 2.10389 | 1.86072 | 1.25776 | 4.3459 | 74.98 | -0.2627 | 0.0142 | 0.2769 | 1,065.901 | 0.160136 | -423.069162 | -423.060896 | -423.059952 | -423.101987 | 31.623 | CC1COC(=O)C11CC1 | CC1COC(=O)C12CC2 | false | CC1CCC(C)C12CC2 | O=C1OCCC12CC2 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
79,884 | 2.43206 | 1.76411 | 1.40553 | 0.3214 | 78.49 | -0.2223 | 0.0522 | 0.2745 | 1,030.7533 | 0.170876 | -403.065188 | -403.056973 | -403.056029 | -403.097319 | 32.488 | CC1N2C3COC3C12C | CC1N2C3COC3C12C | true | CC1C2C3CCC3C12C | C1OC2C1N1CC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
55,980 | 3.36704 | 0.96868 | 0.87957 | 3.6359 | 67.74 | -0.2555 | 0.0042 | 0.2597 | 1,342.8887 | 0.12263 | -475.074185 | -475.064972 | -475.064027 | -475.110812 | 31.308 | CC(=O)OC1CNC1=O | CC(=O)OC1CNC1=O | true | CC(C)CC1CCC1C | O=C1CCN1 | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
78,574 | 4.96382 | 1.04365 | 0.99554 | 0.8533 | 86.65 | -0.2517 | 0.0481 | 0.2998 | 1,251.1385 | 0.158594 | -348.647224 | -348.639291 | -348.638347 | -348.679408 | 31.672 | CC1C2C3C(C#C)C2C13 | C#CC1C2C3C(C)C2C13 | false | CCC1C2C3C(C)C2C13 | C1C2C3CC2C13 | 118.179 | 35.447 | 1.3775 | 0 | 0 |
79,417 | 3.12045 | 1.53677 | 1.2417 | 3.92 | 76.72 | -0.2387 | 0 | 0.2387 | 1,032.1569 | 0.134612 | -417.836895 | -417.829049 | -417.828105 | -417.869252 | 30.071 | CN1C2C3CC2(O3)C1=N | CN1C(=N)C23CC(O2)C13 | false | CC1C(C)C23CC(C2)C13 | N=C1NC2C3CC12O3 | 124.143 | 31.4987 | -0.18103 | 2 | 1 |
47,796 | 2.53124 | 1.78903 | 1.19578 | 2.9545 | 70.74 | -0.2544 | 0.0044 | 0.2588 | 1,024.3806 | 0.13869 | -455.116188 | -455.10877 | -455.107826 | -455.148413 | 28.465 | N=C1OCOCC2NC12 | N=C1OCOCC2NC12 | true | CC1CCCCC2CC12 | N=C1OCOCC2NC12 | 128.131 | 30.3424 | -0.69163 | 4 | 2 |
55,391 | 3.46335 | 1.10859 | 0.96264 | 2.2261 | 73.37 | -0.2457 | -0.0246 | 0.2211 | 1,244.0461 | 0.14784 | -439.118 | -439.109219 | -439.108275 | -439.152929 | 31.269 | CC(=O)C1COC=NC1 | CC(=O)C1CN=COC1 | false | CC(C)C1CCCCC1 | C1=NCCCO1 | 127.143 | 33.482 | 0.2501 | 3 | 0 |
105,892 | 2.25637 | 1.74431 | 1.20879 | 1.3935 | 83.23 | -0.2623 | 0.0703 | 0.3326 | 1,109.8969 | 0.182151 | -387.012722 | -387.004095 | -387.003151 | -387.045773 | 33.481 | CC1C2C3CC2C13CO | CC1C2C3CC2C13CO | true | CCC12C(C)C3C1CC32 | C1C2C3CC2C13 | 124.183 | 33.7698 | 0.8807 | 1 | 1 |
30,288 | 3.05411 | 1.6308 | 1.10029 | 1.15 | 79.38 | -0.1764 | 0.0232 | 0.1996 | 1,086.2837 | 0.150036 | -401.959913 | -401.952371 | -401.951427 | -401.991796 | 29.286 | CN1CCC2=C1C=CO2 | CN1CCc2occc21 | false | CC1CCC2CCCC12 | c1cc2c(o1)CCN2 | 123.155 | 35.682 | 1.2719 | 2 | 0 |
26,662 | 2.25175 | 1.54757 | 0.93236 | 0.8951 | 80.7 | -0.1716 | 0.0567 | 0.2283 | 1,258.367 | 0.157817 | -419.245317 | -419.234516 | -419.233572 | -419.281953 | 37.548 | CC1=C(C)C(O)=C(N)N1 | Cc1[nH]c(N)c(O)c1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 126.159 | 36.3439 | 0.91934 | 2 | 3 |
68,511 | 2.66512 | 1.84865 | 1.42811 | 1.6994 | 72.28 | -0.2325 | 0.0028 | 0.2353 | 944.9761 | 0.137223 | -417.950758 | -417.943436 | -417.942492 | -417.982238 | 29.191 | CC12NC(C3NC13)C2=O | CC12NC(C1=O)C1NC12 | false | CC1C2CC1(C)C1CC21 | O=C1C2NC1C1NC21 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
87,007 | 3.50006 | 0.82725 | 0.72365 | 2.5051 | 72.75 | -0.2465 | -0.0322 | 0.2144 | 1,542.5401 | 0.156407 | -460.137959 | -460.128502 | -460.127558 | -460.17366 | 34.036 | OC1CC(C1)OCC=O | O=CCOC1CC(O)C1 | false | CCCCC1CC(C)C1 | C1CCC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
12,217 | 4.19999 | 1.5286 | 1.19115 | 3.8852 | 62.67 | -0.2492 | -0.0303 | 0.2189 | 963.5301 | 0.106808 | -415.865315 | -415.857391 | -415.856447 | -415.898132 | 27.307 | OC1CN(C=N)C1=O | N=CN1CC(O)C1=O | false | CCC1CC(C)C1C | O=C1CCN1 | 114.104 | 26.5035 | -1.20343 | 3 | 2 |
112,665 | 2.42471 | 1.30223 | 1.09748 | 1.9496 | 76.36 | -0.2603 | 0.0167 | 0.277 | 1,219.2428 | 0.171538 | -440.313868 | -440.304781 | -440.303837 | -440.347929 | 34.025 | CCC1CC(O)C(=N)O1 | CCC1CC(O)C(=N)O1 | true | CCC1CC(C)C(C)C1 | N=C1CCCO1 | 129.159 | 33.5145 | 0.52347 | 3 | 2 |
81,352 | 2.47821 | 1.43721 | 1.35957 | 2.0987 | 77.27 | -0.2552 | 0.0625 | 0.3177 | 1,094.0311 | 0.183986 | -424.213385 | -424.205037 | -424.204093 | -424.245716 | 33.716 | CC1C2CC1C(O)C2O | CC1C2CC1C(O)C2O | true | CC1C(C)C2CC1C2C | C1CC2CC1C2 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
17,722 | 4.47943 | 2.53391 | 2.06835 | 1.606 | 71.67 | -0.2267 | 0.0943 | 0.321 | 707.0213 | 0.145238 | -326.630253 | -326.624787 | -326.623843 | -326.659357 | 23.507 | C1C2C3C4CCC13N24 | C1CC23CC4C2C1N43 | false | C1CC23CC4C2C1C43 | C1CC23CC4C2C1N43 | 107.156 | 29.487 | 0.6053 | 1 | 0 |
40,592 | 4.95964 | 1.18693 | 1.13129 | 1.9938 | 79.76 | -0.2301 | 0.0748 | 0.3049 | 1,127.875 | 0.160579 | -381.924644 | -381.917509 | -381.916565 | -381.956408 | 28.531 | C1CN1C1C2C3CN2C13 | C1CN1C1C2C3CN2C31 | false | C1CC1C1C2C3CC2C31 | C1CN1C1C2C3CN2C31 | 122.171 | 33.133 | -0.6332 | 2 | 0 |
21,228 | 7.49578 | 1.12562 | 1.00153 | 2.1816 | 63.1 | -0.2352 | -0.0246 | 0.2106 | 1,136.1957 | 0.119992 | -395.968091 | -395.960574 | -395.95963 | -396.000988 | 25.933 | CNCC1=NC=NO1 | CNCc1ncno1 | false | CCCC1CCCC1 | c1ncon1 | 113.12 | 27.0617 | -0.211 | 4 | 1 |
14,318 | 5.55503 | 1.66459 | 1.37508 | 8.1731 | 71.87 | -0.1685 | -0.0236 | 0.1449 | 871.2701 | 0.120238 | -362.595893 | -362.589498 | -362.588554 | -362.62622 | 25.379 | O=C1[CH-][NH+]2CCC2=C1 | O=C1C=C2CC[NH+]2[CH-]1 | false | CC1CC2CCC2C1 | O=C1C=C2CC[NH+]2[CH-]1 | 109.128 | 27.8367 | -1.09661 | 1 | 1 |
113,448 | 3.08543 | 0.9754 | 0.85386 | 1.6674 | 79.74 | -0.2345 | 0.0726 | 0.3071 | 1,422.8302 | 0.180812 | -424.180823 | -424.171324 | -424.17038 | -424.21533 | 35.607 | COC1CC11CC(O)C1 | COC1CC12CC(O)C2 | false | CCC1CC12CC(C)C2 | C1CC2(C1)CC2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
111,433 | 2.9828 | 1.48454 | 1.19826 | 0.9872 | 77.37 | -0.2235 | 0.0703 | 0.2939 | 1,101.0182 | 0.171896 | -403.108111 | -403.100191 | -403.099247 | -403.140575 | 31.195 | CCC1C2OC2C2CN12 | CCC1C2OC2C2CN12 | true | CCC1C2CC2C2CC12 | C1C2OC2C2CN12 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
78,616 | 3.08281 | 1.39593 | 1.14085 | 0.9193 | 68.04 | -0.2475 | 0.0626 | 0.31 | 1,071.3799 | 0.134704 | -458.875223 | -458.867087 | -458.866143 | -458.907418 | 31.903 | OC1C2C3C(O)C2(O)C13 | OC1C2C3C(O)C2(O)C13 | true | CC1C2C3C(C)C2(C)C13 | C1C2C3CC2C13 | 128.127 | 27.4334 | -1.6713 | 3 | 3 |
32,298 | 2.80768 | 1.52538 | 0.99513 | 2.6581 | 74.24 | -0.2098 | -0.0443 | 0.1655 | 1,126.0029 | 0.113593 | -454.001446 | -453.993362 | -453.992418 | -454.034508 | 29.205 | CNC1=CN=COC1=O | CNc1cncoc1=O | false | CCC1CCCCC1C | O=c1ccnco1 | 126.115 | 32.3197 | 0.0765 | 4 | 1 |
105,274 | 2.10054 | 1.46159 | 1.01081 | 1.7321 | 71.55 | -0.2544 | 0.0714 | 0.3258 | 1,206.4489 | 0.157047 | -460.107198 | -460.097603 | -460.096659 | -460.141912 | 35.036 | OCC1(CC1O)C1CO1 | OCC1(C2CO2)CC1O | false | CCC1(C2CC2)CC1C | C1CC1C1CO1 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
95,386 | 2.58786 | 1.76212 | 1.29573 | 2.0331 | 69.66 | -0.2496 | 0.0711 | 0.3207 | 1,009.6141 | 0.161961 | -460.17146 | -460.16392 | -460.162975 | -460.203754 | 29.565 | OC1COC2CCOC12 | OC1COC2CCOC12 | true | CC1CCC2CCCC12 | C1CC2OCCC2O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
76,295 | 2.48321 | 1.55057 | 1.13371 | 1.8488 | 61.52 | -0.2486 | -0.0558 | 0.1927 | 1,047.4724 | 0.110282 | -494.928284 | -494.919586 | -494.918642 | -494.962198 | 31.455 | OC1C(O)C(=O)CC1=O | O=C1CC(=O)C(O)C1O | false | CC1CC(C)C(C)C1C | O=C1CCC(=O)C1 | 130.099 | 26.6446 | -1.7499 | 4 | 2 |
8,832 | 3.14437 | 1.57769 | 1.1642 | 4.3413 | 55.19 | -0.3096 | -0.0289 | 0.2807 | 991.9639 | 0.093541 | -435.767068 | -435.758515 | -435.757571 | -435.80097 | 28.473 | COC(=O)C(O)C#N | COC(=O)C(O)C#N | true | CCC(C)C(C)CC | 115.088 | 23.6358 | -0.95612 | 4 | 1 | |
97,523 | 5.1582 | 0.60226 | 0.55373 | 3.5921 | 76.1 | -0.2631 | -0.0517 | 0.2113 | 1,893.0127 | 0.1116 | -453.932126 | -453.922497 | -453.921553 | -453.968925 | 32.44 | OCC#CC(=N)NC=O | N=C(C#CCO)NC=O | false | CCCCC(C)CCC | 126.115 | 31.7882 | -1.29463 | 3 | 3 | |
81,907 | 2.39793 | 1.84997 | 1.18737 | 3.3397 | 65.74 | -0.2413 | -0.0913 | 0.15 | 997.1781 | 0.112291 | -457.779056 | -457.771376 | -457.770432 | -457.811386 | 28.979 | OC1C2CC2C(=O)C1=O | O=C1C(=O)C2CC2C1O | false | CC1C(C)C2CC2C1C | O=C1CC2CC2C1=O | 126.111 | 27.6178 | -0.8648 | 3 | 1 |
66,699 | 2.99729 | 1.83231 | 1.48455 | 4.3807 | 71.2 | -0.2351 | -0.0126 | 0.2225 | 913.0203 | 0.124813 | -400.715723 | -400.708914 | -400.70797 | -400.746733 | 27.437 | CC12C3C4C3C(=O)N1C24 | CC12C3C4C(=O)N1C2C43 | false | CC1C2C3C2C2(C)C1C32 | O=C1C2C3C2C2C3N12 | 121.139 | 29.509 | -0.1547 | 1 | 0 |
117,122 | 2.70203 | 0.96294 | 0.74936 | 3.795 | 66.99 | -0.2851 | -0.057 | 0.2281 | 1,473.6742 | 0.120652 | -475.020434 | -475.010488 | -475.009544 | -475.056781 | 33.497 | COCC(=O)C(O)C#N | COCC(=O)C(O)C#N | true | CCCC(C)C(C)CC | 129.115 | 28.5028 | -0.91362 | 4 | 1 | |
35,375 | 3.90297 | 1.47482 | 1.30334 | 6.1362 | 67.7 | -0.2352 | 0.0285 | 0.2638 | 952.6374 | 0.114782 | -416.754945 | -416.748339 | -416.747395 | -416.786078 | 26.127 | N#CC1NC2C3OC1C23 | N#CC1NC2C3OC1C23 | true | CCC1CC2C3CC1C23 | C1NC2C3OC1C23 | 122.127 | 28.4757 | -0.75242 | 3 | 1 |
79,339 | 3.16899 | 1.49179 | 1.40949 | 1.3182 | 80.88 | -0.224 | 0.0944 | 0.3184 | 1,053.3386 | 0.184152 | -387.10375 | -387.095928 | -387.094984 | -387.135481 | 31.974 | CC1C2C3CC1OC23C | CC1C2CC3C1C3(C)O2 | false | CC1C2CC3C1C3(C)C2 | C1C2CC3C1C3O2 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
9,930 | 3.1037 | 1.53571 | 1.42081 | 4.9257 | 70.13 | -0.2284 | 0.0281 | 0.2565 | 969.6207 | 0.142281 | -360.030268 | -360.021275 | -360.020331 | -360.0634 | 32.642 | CC1C(N)C1(N)C#N | CC1C(N)C1(N)C#N | true | CCC1(C)C(C)C1C | C1CC1 | 111.148 | 29.6708 | -0.81552 | 3 | 2 |
33,297 | 6.30911 | 0.7235 | 0.68958 | 1.9508 | 93.36 | -0.236 | -0.0297 | 0.2063 | 1,592.2764 | 0.110517 | -383.396486 | -383.388239 | -383.387295 | -383.429672 | 30.943 | C#CC#CC12CCC1O2 | C#CC#CC12CCC1O2 | true | CCCCC12CCC1C2 | C1CC2OC12 | 118.135 | 33.447 | 0.5544 | 1 | 0 |
7,236 | 4.47354 | 1.23963 | 0.98874 | 2.3358 | 65 | -0.2641 | -0.0568 | 0.2073 | 1,111.8651 | 0.108813 | -412.079849 | -412.071875 | -412.070931 | -412.112593 | 28.487 | NC(=N)C(=O)NC=N | N=CNC(=O)C(=N)N | false | CCCC(C)C(C)C | 114.108 | 28.8405 | -1.35436 | 3 | 4 | |
105,664 | 1.99954 | 1.45444 | 1.22047 | 2.9634 | 70.6 | -0.2492 | 0.0136 | 0.2628 | 1,121.2029 | 0.13326 | -458.891786 | -458.882411 | -458.881466 | -458.926015 | 34.449 | OCC1(OCC1O)C#C | C#CC1(CO)OCC1O | false | CCC1(CC)CCC1C | C1COC1 | 128.127 | 30.6086 | -1.2582 | 3 | 2 |
76,019 | 2.69971 | 1.19168 | 1.07637 | 4.7937 | 81.43 | -0.2501 | -0.0042 | 0.2459 | 1,191.5574 | 0.132671 | -380.818698 | -380.808917 | -380.807972 | -380.853017 | 35.278 | CN1C(C#C)C1(C)C#N | C#CC1N(C)C1(C)C#N | false | CCC1C(C)C1(C)CC | C1CN1 | 120.155 | 34.402 | 0.21588 | 2 | 0 |
45,480 | 3.13763 | 1.77959 | 1.55353 | 2.9107 | 68.17 | -0.2624 | 0.0165 | 0.2789 | 886.626 | 0.127852 | -437.89846 | -437.892178 | -437.891234 | -437.929196 | 25.476 | N=C1OC2OCC3C2C13 | N=C1OC2OCC3C1C23 | false | CC1CC2CCC3C1C23 | N=C1OC2OCC3C1C23 | 125.127 | 29.0217 | 0.21237 | 3 | 1 |
11,033 | 4.17714 | 1.79311 | 1.48023 | 1.422 | 65.17 | -0.2324 | 0.0066 | 0.239 | 855.4875 | 0.130239 | -383.718937 | -383.711582 | -383.710638 | -383.750044 | 28.789 | OC1C=CC2(O)CC12 | OC1C=CC2(O)CC12 | true | CC1CCC2(C)CC12 | C1=CC2CC2C1 | 112.128 | 28.2036 | -0.3319 | 2 | 2 |
79,963 | 1.79815 | 1.73216 | 1.52957 | 0.2003 | 90.4 | -0.2203 | 0.0219 | 0.2421 | 1,117.8136 | 0.205736 | -351.16317 | -351.153941 | -351.152997 | -351.196122 | 36.588 | CC1C2C=CC(C)C12C | CC1C=CC2C(C)C12C | false | CC1CCC2C(C)C12C | C1=CC2CC2C1 | 122.211 | 39.065 | 2.4645 | 0 | 0 |
14,040 | 4.78767 | 1.63562 | 1.5247 | 1.3834 | 68.48 | -0.2428 | 0.0217 | 0.2645 | 878.3175 | 0.14422 | -363.867679 | -363.860816 | -363.859872 | -363.899315 | 25.963 | C1CC2(C1)COC=N2 | C1=NC2(CCC2)CO1 | false | C1CCC2(C1)CCC2 | C1=NC2(CCC2)CO1 | 111.144 | 31.026 | 0.9676 | 2 | 0 |
116,458 | 2.26789 | 1.46538 | 1.05559 | 2.1634 | 78.61 | -0.2327 | 0.0787 | 0.3114 | 1,215.3508 | 0.195966 | -441.470139 | -441.461224 | -441.46028 | -441.503561 | 34.426 | CN1CCOCC1CO | CN1CCOCC1CO | true | CCC1CCCCC1C | C1COCCN1 | 131.175 | 34.3228 | -0.6907 | 3 | 1 |
13,962 | 5.11971 | 1.22658 | 1.11512 | 2.1121 | 65.36 | -0.2373 | -0.0286 | 0.2087 | 1,049.8965 | 0.129041 | -383.698113 | -383.690542 | -383.689598 | -383.731013 | 27.305 | O=CCC12CC1OC2 | O=CCC12COC1C2 | false | CCCC12CCC1C2 | C1OC2CC12 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
22,587 | 3.99211 | 0.9875 | 0.83269 | 1.554 | 80.76 | -0.227 | -0.0341 | 0.1929 | 1,348.1039 | 0.148065 | -439.061004 | -439.052479 | -439.051534 | -439.094096 | 32.768 | ON=C1CCC(O)C=C1 | ON=C1C=CC(O)CC1 | false | CCC1CCC(C)CC1 | N=C1C=CCCC1 | 127.143 | 33.6023 | 0.5275 | 3 | 2 |
66,497 | 3.62264 | 1.81223 | 1.6927 | 0.6357 | 76.34 | -0.1915 | -0.0751 | 0.1164 | 849.6032 | 0.136427 | -384.533482 | -384.527042 | -384.526098 | -384.563604 | 27.988 | OC12C3C1C1=CC2C3C1 | OC12C3C=C4CC3C1C42 | false | CC12C3CC4CC3C1C42 | C1=C2CC3C1C1C2C31 | 120.151 | 31.6098 | 0.5532 | 1 | 1 |
54,252 | 2.64412 | 1.40473 | 1.2758 | 5.2336 | 72.82 | -0.2338 | -0.0043 | 0.2296 | 1,075.615 | 0.148385 | -439.129978 | -439.121596 | -439.120652 | -439.163157 | 31.708 | CC1([NH2+]CC=C1)C([O-])=O | CC1(C(=O)[O-])C=CC[NH2+]1 | false | CC(C)C1(C)CCCC1 | C1=CC[NH2+]C1 | 127.143 | 29.3444 | -2.3718 | 2 | 1 |
127,109 | 4.01711 | 1.10893 | 0.88414 | 3.0182 | 77.25 | -0.2192 | 0.0184 | 0.2376 | 1,325.0258 | 0.147023 | -435.281931 | -435.272409 | -435.271465 | -435.316741 | 32.936 | CN(C)C1=NC(C)=NO1 | Cc1noc(N(C)C)n1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 127.147 | 33.362 | 0.44402 | 4 | 0 |
74,864 | 2.30987 | 1.77156 | 1.13654 | 2.1207 | 79.14 | -0.2427 | -0.0009 | 0.2418 | 1,081.017 | 0.134525 | -384.644563 | -384.636305 | -384.635361 | -384.67727 | 31.644 | CC1=CC2OC2C1C#C | C#CC1C(C)=CC2OC21 | false | CCC1C(C)CC2CC21 | C1=CC2OC2C1 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
13,646 | 5.66975 | 0.91763 | 0.83396 | 2.0387 | 85.69 | -0.2352 | -0.0176 | 0.2176 | 1,342.1797 | 0.117249 | -325.447602 | -325.439261 | -325.438317 | -325.480604 | 30.363 | CC1NC1C#CC#C | C#CC#CC1NC1C | false | CCCCC1CC1C | C1CN1 | 105.14 | 32.9947 | -0.0167 | 1 | 1 |
498 | 11.45832 | 1.83316 | 1.76977 | 3.6197 | 44.97 | -0.2788 | -0.0017 | 0.2772 | 652.22 | 0.073313 | -301.382062 | -301.375865 | -301.37492 | -301.412562 | 20.073 | O=CNCC#N | N#CCNC=O | false | CCCCCC | 84.078 | 19.6797 | -0.74402 | 2 | 1 | |
33,532 | 2.27008 | 1.47558 | 1.11967 | 1.4643 | 80.65 | -0.2517 | 0.0393 | 0.291 | 1,160.0222 | 0.158154 | -385.815074 | -385.806243 | -385.805298 | -385.848876 | 33.258 | C#CC1(COC1)C1CC1 | C#CC1(C2CC2)COC1 | false | CCC1(C2CC2)CCC1 | C1CC1C1COC1 | 122.167 | 34.809 | 1.0462 | 1 | 0 |
94,951 | 3.51568 | 1.35632 | 1.17431 | 3.4137 | 70.76 | -0.2321 | 0.0057 | 0.2378 | 1,078.5126 | 0.149736 | -439.117339 | -439.109605 | -439.108661 | -439.149646 | 29.646 | CC1CNC2C1OC2=O | CC1CNC2C(=O)OC12 | false | CC1CC2C(C)CCC12 | O=C1OC2CCNC12 | 127.143 | 30.8347 | -0.4803 | 3 | 1 |
30,847 | 2.29212 | 1.44257 | 0.91549 | 1.1989 | 78.16 | -0.1835 | 0.0272 | 0.2107 | 1,286.4591 | 0.148008 | -435.297764 | -435.288184 | -435.28724 | -435.332412 | 33.984 | CNC1=C(N)N=C(C)O1 | CNc1oc(C)nc1N | false | CCC1CC(C)CC1C | c1cocn1 | 127.147 | 35.1991 | 0.60692 | 4 | 2 |
1,925 | 4.60054 | 2.74164 | 2.39843 | 1.7581 | 63.42 | -0.2348 | 0.0844 | 0.3193 | 648.2453 | 0.149988 | -309.702237 | -309.696182 | -309.695238 | -309.731606 | 24.498 | CC12CC(C1)OC2 | CC12COC(C1)C2 | false | CC12CCC(C1)C2 | C1OC2CC1C2 | 98.145 | 27.081 | 1.1853 | 1 | 0 |
24,322 | 4.04979 | 1.61617 | 1.15517 | 4.8738 | 82.36 | -0.1932 | -0.0303 | 0.1629 | 983.5834 | 0.117946 | -379.746988 | -379.740899 | -379.739955 | -379.777203 | 25.213 | N1C=C2C=CN=CC2=C1 | c1cc2c[nH]cc2cn1 | false | C1CCC2CCCC2C1 | c1cc2c[nH]cc2cn1 | 118.139 | 36.0937 | 1.5629 | 1 | 1 |
48,862 | 3.6069 | 1.39321 | 1.36412 | 2.8626 | 77.94 | -0.2473 | -0.0199 | 0.2275 | 1,010.6104 | 0.161785 | -385.914992 | -385.907963 | -385.907018 | -385.94652 | 28.669 | O=CC12CC3C(C1)C3C2 | O=CC12CC3C(C1)C3C2 | true | CCC12CC3C(C1)C3C2 | C1C2CC3C1C3C2 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.