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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
124,640 | 4.34764 | 0.93675 | 0.85665 | 1.7813 | 74.46 | -0.2269 | -0.0082 | 0.2186 | 1,384.4317 | 0.147896 | -435.276002 | -435.267172 | -435.266227 | -435.3101 | 32.22 | CC(C)NC1=NOC=N1 | CC(C)Nc1ncon1 | false | CC(C)CC1CCCC1 | c1ncon1 | 127.147 | 33.0567 | 0.8899 | 4 | 1 |
27,828 | 2.04145 | 1.9307 | 0.99844 | 2.2474 | 72.14 | -0.2278 | -0.0399 | 0.1879 | 1,123.044 | 0.115115 | -450.202147 | -450.194315 | -450.193371 | -450.235028 | 28.987 | CC1=NC(O)=NC(=N)N1 | Cc1nc(O)nc(=N)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ncnc[nH]1 | 126.119 | 28.6392 | -0.70181 | 4 | 3 |
6,187 | 3.536 | 1.56484 | 1.44097 | 3.9382 | 71.65 | -0.2349 | 0.0381 | 0.2731 | 970.678 | 0.165884 | -365.127337 | -365.119152 | -365.118208 | -365.159545 | 31.547 | CC1(C)CCC(=O)N1 | CC1(C)CCC(=O)N1 | true | CC1CCC(C)(C)C1 | O=C1CCCN1 | 113.16 | 31.4557 | 0.675 | 1 | 1 |
119,497 | 4.6703 | 0.95495 | 0.90087 | 1.2317 | 83.05 | -0.2037 | 0.0853 | 0.2889 | 1,384.6246 | 0.181741 | -387.003521 | -386.994749 | -386.993805 | -387.037287 | 33.531 | COCC12CC1C1CC21 | COCC12CC1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1C1CC21 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
126,863 | 4.48352 | 0.98218 | 0.84688 | 4.4449 | 85.59 | -0.2144 | -0.0534 | 0.1609 | 1,366.3659 | 0.136492 | -414.159442 | -414.150883 | -414.149938 | -414.194315 | 30.938 | CCN=C1C=CNN=N1 | CCN=c1cc[nH]nn1 | false | CCCC1CCCCC1 | N=c1cc[nH]nn1 | 124.147 | 32.4867 | -0.2747 | 3 | 1 |
3,412 | 5.00955 | 3.2583 | 2.21992 | 4.3637 | 55.87 | -0.2529 | -0.055 | 0.1979 | 574.2908 | 0.091937 | -323.381747 | -323.37655 | -323.375606 | -323.410567 | 19.947 | O=C1C=CC2CN12 | O=C1C=CC2CN12 | true | CC1CCC2CC12 | O=C1C=CC2CN12 | 95.101 | 24.641 | -0.233 | 1 | 0 |
117,910 | 2.89947 | 1.10899 | 0.85563 | 5.0264 | 72.3 | -0.2647 | -0.0635 | 0.2012 | 1,316.174 | 0.134867 | -455.16907 | -455.159304 | -455.15836 | -455.204609 | 33.797 | CN(CCO)C(=O)C#N | CN(CCO)C(=O)C#N | true | CCCC(C)C(C)CC | 128.131 | 30.3358 | -1.03932 | 3 | 1 | |
10,443 | 2.87171 | 1.7402 | 1.2801 | 4.81 | 67.35 | -0.2787 | 0.0128 | 0.2916 | 950.7575 | 0.106112 | -341.529504 | -341.521574 | -341.52063 | -341.562185 | 28.623 | C#CCC1(CN1)C#N | C#CCC1(C#N)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 106.128 | 29.7967 | -0.12472 | 2 | 1 |
16,108 | 4.46814 | 1.63766 | 1.44274 | 1.0112 | 70.98 | -0.2274 | 0.0485 | 0.2759 | 891.2049 | 0.130809 | -346.558188 | -346.551118 | -346.550174 | -346.589158 | 27.743 | C#CC12CC1OCC2 | C#CC12CCOC1C2 | false | CCC12CCCC1C2 | C1CC2CC2O1 | 108.14 | 30.24 | 0.7986 | 1 | 0 |
68,788 | 2.26454 | 1.42588 | 1.30757 | 1.0185 | 85.76 | -0.239 | 0.0773 | 0.3163 | 1,168.1556 | 0.203428 | -388.273668 | -388.2637 | -388.262756 | -388.307268 | 39.227 | CC12CC1(O)CC2(C)C | CC1(C)CC2(O)CC12C | false | CC1(C)CC2(C)CC12C | C1CC2CC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
12,121 | 3.18421 | 1.92305 | 1.49733 | 0.0006 | 67.73 | -0.2437 | 0.0708 | 0.3145 | 899.2537 | 0.151901 | -384.902919 | -384.894704 | -384.89376 | -384.934996 | 32.389 | OC1(CC1)C1(O)CC1 | OC1(C2(O)CC2)CC1 | false | CC1(C2(C)CC2)CC1 | C1CC1C1CC1 | 114.144 | 28.3676 | 0.0362 | 2 | 2 |
86,207 | 2.35957 | 1.28562 | 0.99106 | 0.2125 | 94.82 | -0.2358 | 0.0298 | 0.2656 | 1,359.3747 | 0.229702 | -352.387996 | -352.378289 | -352.377344 | -352.421832 | 38.291 | CC1CC(C)C(C)C=C1 | CC1C=CC(C)C(C)C1 | false | CC1CCC(C)C(C)C1 | C1=CCCCC1 | 124.227 | 41.249 | 2.8546 | 0 | 0 |
20,002 | 4.10368 | 1.38017 | 1.18048 | 4.379 | 66.3 | -0.2418 | -0.0152 | 0.2267 | 1,015.6196 | 0.129494 | -383.71104 | -383.703387 | -383.702443 | -383.74352 | 27.672 | O=CC1CC1C1CO1 | O=CC1CC1C1CO1 | true | CCC1CC1C1CC1 | C1CC1C1CO1 | 112.128 | 27.401 | 0.2202 | 2 | 0 |
57,603 | 3.29591 | 0.96248 | 0.91203 | 0.6348 | 91.25 | -0.2557 | 0.0536 | 0.3093 | 1,414.3771 | 0.202953 | -351.115659 | -351.105231 | -351.104286 | -351.150685 | 39.973 | CC(C)(CC#C)C1CC1 | C#CCC(C)(C)C1CC1 | false | CCCC(C)(C)C1CC1 | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
37,222 | 3.30647 | 1.59778 | 1.29197 | 1.8177 | 78.33 | -0.224 | 0.0082 | 0.2322 | 1,004.7056 | 0.149854 | -401.884048 | -401.877003 | -401.876058 | -401.915454 | 28.405 | C1CC=C2C3NC3C2O1 | C1=C2C3NC3C2OCC1 | false | C1CCC2C(C1)C1CC21 | C1=C2C3NC3C2OCC1 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
86,980 | 6.4259 | 0.65029 | 0.62893 | 1.3075 | 86.29 | -0.2491 | 0.0356 | 0.2847 | 1,817.4012 | 0.179938 | -387.035293 | -387.025362 | -387.024418 | -387.070881 | 36.375 | CC1CC(C1)OCC#C | C#CCOC1CC(C)C1 | false | CCCCC1CC(C)C1 | C1CCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
100,698 | 3.05968 | 0.75342 | 0.64501 | 1.8663 | 91.59 | -0.2478 | 0.0402 | 0.288 | 1,841.347 | 0.202069 | -388.274341 | -388.262374 | -388.26143 | -388.313099 | 41.705 | CCC(C)C(O)C#CC | CC#CC(O)C(C)CC | false | CCCC(C)C(C)CC | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
103,707 | 2.92418 | 1.16068 | 0.95364 | 1.6981 | 86.03 | -0.255 | 0.0284 | 0.2834 | 1,324.824 | 0.177789 | -387.053017 | -387.042224 | -387.041279 | -387.088718 | 39.63 | CCC1(C)OC1(C)C#C | C#CC1(C)OC1(C)CC | false | CCC1(C)CC1(C)CC | C1CO1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
93,577 | 4.32777 | 0.90159 | 0.81845 | 1.7926 | 87.2 | -0.2314 | 0.0119 | 0.2433 | 1,472.8799 | 0.182913 | -387.088896 | -387.080087 | -387.079143 | -387.122723 | 33.316 | CC1CCC(=C1)C1CO1 | CC1C=C(C2CO2)CC1 | false | CC1CCC(C2CC2)C1 | C1=C(C2CO2)CCC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
22,445 | 2.12874 | 1.13302 | 0.92366 | 0.4539 | 84.13 | -0.2473 | 0.0076 | 0.2549 | 1,386.6245 | 0.16721 | -403.081598 | -403.070856 | -403.069912 | -403.117685 | 38.974 | CCC(=NO)C(C)C#C | C#CC(C)C(CC)=NO | false | CCC(C)C(CC)CC | 125.171 | 37.5095 | 1.4959 | 2 | 1 | |
81,211 | 3.27949 | 1.37647 | 1.29056 | 2.8221 | 70.82 | -0.2415 | -0.0377 | 0.2038 | 1,007.1917 | 0.123921 | -437.750471 | -437.743346 | -437.742402 | -437.781902 | 28.754 | OC1C2NC11CC(=O)C21 | O=C1CC23NC(C2O)C13 | false | CC1CC23CC(C2C)C13 | O=C1CC23CC(N2)C13 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
107,673 | 3.10968 | 1.29671 | 1.08669 | 1.9461 | 78.48 | -0.2369 | 0.0877 | 0.3246 | 1,192.682 | 0.182966 | -424.204016 | -424.195403 | -424.194459 | -424.237039 | 33.377 | COC12CC1OCCC2 | COC12CCCOC1C2 | false | CCC12CCCCC1C2 | C1COC2CC2C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
108,848 | 3.02593 | 1.16345 | 0.91606 | 3.8052 | 83.38 | -0.2396 | -0.0188 | 0.2208 | 1,340.5491 | 0.170992 | -403.215721 | -403.206272 | -403.205328 | -403.2503 | 34.75 | CCC1=CC(C)NC1=O | CCC1=CC(C)NC1=O | true | CCC1CC(C)CC1C | O=C1C=CCN1 | 125.171 | 35.9787 | 0.8411 | 1 | 1 |
104,673 | 1.91191 | 1.69737 | 1.10947 | 1.8626 | 85.03 | -0.2333 | 0.0833 | 0.3166 | 1,225.0312 | 0.204715 | -388.222279 | -388.21286 | -388.211916 | -388.256556 | 36.251 | CCC1(CC)C2CC1O2 | CCC1(CC)C2CC1O2 | true | CCC1(CC)C2CC1C2 | C1C2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
31,602 | 3.30959 | 1.10289 | 0.85235 | 0.9044 | 65.7 | -0.1794 | 0.0255 | 0.205 | 1,276.9838 | 0.112326 | -491.107238 | -491.098148 | -491.097204 | -491.14136 | 32.551 | OCC1=NC(O)=C(O)N1 | OCc1nc(O)c(O)[nH]1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 130.103 | 27.8401 | -0.6868 | 4 | 4 |
99,493 | 1.87505 | 1.32653 | 0.9763 | 5.4533 | 70.89 | -0.26 | -0.0093 | 0.2506 | 1,287.4034 | 0.133977 | -455.168111 | -455.157808 | -455.156864 | -455.204537 | 34.499 | CNC(=O)C(OC)C#N | CNC(=O)C(C#N)OC | false | CCC(C)C(CC)CC | 128.131 | 30.4767 | -0.72902 | 3 | 1 | |
46,569 | 3.07309 | 1.70879 | 1.35285 | 1.9106 | 72.18 | -0.2412 | -0.0312 | 0.21 | 956.774 | 0.136978 | -421.764375 | -421.757645 | -421.756701 | -421.79543 | 27.476 | O=C1COC23CC(C2)C13 | O=C1COC23CC(C2)C13 | true | CC1CCC23CC(C2)C13 | O=C1COC23CC(C2)C13 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
116,163 | 2.3688 | 1.25351 | 0.87405 | 0.3501 | 82.76 | -0.2308 | 0.0906 | 0.3215 | 1,405.6989 | 0.205703 | -425.440028 | -425.430459 | -425.429515 | -425.474241 | 36.249 | CCC1COCC(C)O1 | CCC1COCC(C)O1 | true | CCC1CCCC(C)C1 | C1COCCO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
102,042 | 2.88497 | 1.01342 | 0.87136 | 2.7824 | 70.75 | -0.2224 | -0.0413 | 0.1811 | 1,393.3942 | 0.144277 | -476.243336 | -476.232784 | -476.23184 | -476.280098 | 35.236 | CNC(C=O)C(=O)OC | CNC(C=O)C(=O)OC | true | CCC(C)C(CC)CC | 131.131 | 30.9277 | -1.0537 | 4 | 1 | |
126,974 | 6.00362 | 0.71916 | 0.65792 | 2.2415 | 74.65 | -0.2343 | -0.0239 | 0.2103 | 1,688.6078 | 0.148319 | -435.259566 | -435.250731 | -435.249786 | -435.29467 | 30.838 | CCNCC1=NC=NO1 | CCNCc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 127.147 | 31.6787 | 0.1791 | 4 | 1 |
6,307 | 3.84079 | 1.23644 | 1.06979 | 1.5371 | 68.12 | -0.2662 | 0.0108 | 0.2769 | 1,133.7978 | 0.126575 | -383.746941 | -383.737582 | -383.736638 | -383.782012 | 32.248 | CC(OC(C)=O)C#C | C#CC(C)OC(C)=O | false | CCC(C)CC(C)C | 112.128 | 30.061 | 0.5712 | 2 | 0 | |
131,233 | 4.27943 | 0.99507 | 0.85036 | 2.8929 | 69.93 | -0.2303 | -0.0064 | 0.2239 | 1,284.2949 | 0.100716 | -432.822316 | -432.814277 | -432.813333 | -432.855815 | 29.351 | OC1=CN(CC#C)N=N1 | C#CCn1cc(O)nn1 | false | CCCC1CCC(C)C1 | c1c[nH]nn1 | 123.115 | 30.5198 | -0.3831 | 4 | 1 |
117,461 | 4.70626 | 0.72242 | 0.66493 | 4.0316 | 74.67 | -0.2478 | 0.0106 | 0.2584 | 1,705.1042 | 0.158455 | -456.378892 | -456.368701 | -456.367756 | -456.415783 | 35.012 | CCOC(=N)CNC=O | CCOC(=N)CNC=O | true | CCCCC(C)CCC | 130.147 | 33.4194 | -0.25383 | 3 | 2 | |
132,611 | 3.15956 | 1.3909 | 0.96656 | 2.0874 | 69.54 | -0.1995 | -0.0155 | 0.184 | 1,114.9331 | 0.101953 | -478.039928 | -478.032439 | -478.031495 | -478.071583 | 29.358 | NC1=CC=C(O)C(F)=N1 | Nc1ccc(O)c(F)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
126,083 | 4.69732 | 1.34459 | 1.09612 | 3.9261 | 63.91 | -0.2338 | -0.0036 | 0.2301 | 1,042.2946 | 0.101481 | -473.792902 | -473.785949 | -473.785005 | -473.824707 | 26.351 | CC1OC2=CON=C2O1 | CC1Oc2conc2O1 | false | CC1CC2CCCC2C1 | c1onc2c1OCO2 | 127.099 | 27.221 | 0.7918 | 4 | 0 |
50,140 | 3.84295 | 1.14039 | 0.95109 | 5.2395 | 79.72 | -0.2477 | -0.0195 | 0.2281 | 1,235.1529 | 0.136188 | -418.012521 | -418.004079 | -418.003135 | -418.046049 | 30.629 | N=CN1CC2(CC2)C1=O | N=CN1CC2(CC2)C1=O | true | CCC1CC2(CC2)C1C | O=C1NCC12CC2 | 124.143 | 32.1637 | 0.21587 | 2 | 1 |
124,829 | 4.32091 | 0.91923 | 0.79147 | 2.8082 | 73.93 | -0.2566 | -0.0036 | 0.253 | 1,424.8529 | 0.147127 | -439.084416 | -439.075661 | -439.074717 | -439.118633 | 32.225 | CC(O)CC1=NOC=C1 | CC(O)Cc1ccon1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 127.143 | 31.8878 | 0.5979 | 3 | 1 |
118,196 | 3.75398 | 0.6856 | 0.67451 | 5.8356 | 76.27 | -0.2424 | 0.0205 | 0.2629 | 1,742.3889 | 0.182026 | -457.555317 | -457.544798 | -457.543853 | -457.59211 | 37.075 | C[NH+](CCN)CC([O-])=O | C[NH+](CCN)CC(=O)[O-] | false | CCCC(C)CC(C)C | 132.163 | 30.6821 | -3.7903 | 3 | 2 | |
65,969 | 2.15562 | 1.59537 | 1.31626 | 2.5298 | 75.44 | -0.24 | -0.0302 | 0.2098 | 1,079.4223 | 0.156431 | -423.003674 | -422.994486 | -422.993542 | -423.037891 | 33.749 | CC1(OCC11CC1)C=O | CC1(C=O)OCC12CC2 | false | CCC1(C)CCC12CC2 | C1CC12COC2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
58,148 | 3.12677 | 0.93843 | 0.83179 | 2.2645 | 74.51 | -0.2499 | 0.01 | 0.2599 | 1,412.2926 | 0.146385 | -435.284748 | -435.274707 | -435.273763 | -435.320372 | 36.144 | CC(O)C(N)=NCC#N | CC(O)C(N)=NCC#N | true | CCCCC(C)C(C)C | 127.147 | 33.7832 | -0.75202 | 3 | 2 | |
101,740 | 4.36616 | 0.68663 | 0.62488 | 2.0544 | 89 | -0.2407 | 0.0691 | 0.3098 | 1,869.3519 | 0.22807 | -389.477403 | -389.466782 | -389.465838 | -389.513936 | 38.511 | CCC(C)CC1COC1 | CCC(C)CC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
2,118 | 3.73625 | 3.38927 | 1.82834 | 4.5026 | 52.59 | -0.2588 | -0.0695 | 0.1893 | 647.0257 | 0.090979 | -360.539944 | -360.533906 | -360.532962 | -360.570233 | 21.503 | N=C1OCCC1=O | N=C1OCCC1=O | true | CC1CCCC1C | N=C1OCCC1=O | 99.089 | 23.3027 | -0.04693 | 3 | 1 |
16,838 | 3.63319 | 1.7725 | 1.42131 | 1.8764 | 66.37 | -0.2515 | 0.0777 | 0.3292 | 920.3496 | 0.154437 | -384.935763 | -384.928225 | -384.92728 | -384.967424 | 29.137 | CC1CC(O)C2OC12 | CC1CC(O)C2OC12 | true | CC1CC(C)C2CC12 | C1CC2OC2C1 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
113,229 | 3.02149 | 1.08351 | 0.97664 | 1.6702 | 79.69 | -0.2194 | 0.0715 | 0.2909 | 1,323.1728 | 0.180541 | -424.179406 | -424.169807 | -424.168863 | -424.213919 | 36.199 | COC1CC1(O)C1CC1 | COC1CC1(O)C1CC1 | true | CCC1CC1(C)C1CC1 | C1CC1C1CC1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
102,826 | 2.58089 | 1.034 | 0.80502 | 4.0692 | 79.49 | -0.2435 | -0.0377 | 0.2058 | 1,453.6589 | 0.180846 | -424.21941 | -424.209645 | -424.208701 | -424.25473 | 35.641 | OCC(CC=O)C1CC1 | O=CCC(CO)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
121,666 | 2.71463 | 0.96652 | 0.76943 | 2.2665 | 70.3 | -0.2456 | 0.0187 | 0.2643 | 1,474.0078 | 0.14672 | -476.222223 | -476.212655 | -476.21171 | -476.258093 | 33.464 | OCCNC(=O)C1CO1 | O=C(NCCO)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 131.131 | 29.8355 | -1.5063 | 3 | 2 |
13,003 | 2.70953 | 2.41709 | 1.55141 | 1.3088 | 73.21 | -0.2199 | 0.028 | 0.2479 | 876.6325 | 0.153605 | -347.805852 | -347.798146 | -347.797202 | -347.837205 | 30.206 | CC1=CCC2CC12O | CC1=CCC2CC12O | true | CC1CCC2CC12C | C1=CC2CC2C1 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
100,465 | 3.54828 | 0.61778 | 0.55316 | 1.3102 | 85.23 | -0.2561 | 0.0307 | 0.2869 | 2,055.7685 | 0.178901 | -424.197179 | -424.185667 | -424.184723 | -424.23545 | 40.296 | CCC(O)C#CC(C)O | CCC(O)C#CC(C)O | true | CCC(C)CCC(C)C | 128.171 | 35.7546 | 0.1415 | 2 | 2 | |
106,374 | 2.85497 | 1.33294 | 1.15173 | 2.1904 | 77.53 | -0.2416 | 0.0763 | 0.3179 | 1,168.9427 | 0.18313 | -424.215884 | -424.207413 | -424.206468 | -424.248908 | 33.558 | CCC12CC(O1)C(O)C2 | CCC12CC(O)C(C1)O2 | false | CCC12CC(C)C(C1)C2 | C1CC2CC1O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
131,618 | 2.74219 | 1.31909 | 1.0189 | 2.3492 | 58.67 | -0.2805 | -0.0764 | 0.2041 | 1,124.5775 | 0.099211 | -507.067246 | -507.058773 | -507.057829 | -507.101334 | 29.488 | OCC(O)C1=NON=N1 | OCC(O)c1nnon1 | false | CCC(C)C1CCCC1 | c1nnon1 | 131.091 | 24.1386 | -1.5097 | 6 | 2 |
95,786 | 2.17858 | 1.71378 | 1.02449 | 3.5789 | 80.72 | -0.2264 | 0.0314 | 0.2578 | 1,206.0553 | 0.184368 | -420.445588 | -420.436421 | -420.435477 | -420.479464 | 34.272 | CC1NCCN(C)C1=O | CC1NCCN(C)C1=O | true | CC1CCCC(C)C1C | O=C1CNCCN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
60,293 | 5.17623 | 0.53404 | 0.50941 | 4.4728 | 82.53 | -0.2389 | -0.0192 | 0.2197 | 2,167.007 | 0.166341 | -440.296221 | -440.285374 | -440.28443 | -440.334213 | 36.975 | CC(C)OC=NCC=O | CC(C)OC=NCC=O | true | CCCCCCC(C)C | 129.159 | 35.644 | 0.6386 | 3 | 0 | |
80,015 | 2.88183 | 1.82783 | 1.63182 | 3.019 | 69.55 | -0.2445 | -0.009 | 0.2355 | 881.0973 | 0.138488 | -421.794657 | -421.78831 | -421.787366 | -421.82488 | 27.452 | OC1C2C=CC1C1OC21 | OC1C2C=CC1C1OC21 | true | CC1C2CCC1C1CC21 | C1=CC2CC1C1OC21 | 124.139 | 30.7878 | -0.0695 | 2 | 1 |
91,926 | 2.47669 | 1.46782 | 1.03127 | 1.5859 | 70.28 | -0.2596 | 0.0704 | 0.3299 | 1,156.5647 | 0.160063 | -460.152763 | -460.144469 | -460.143524 | -460.185429 | 32.495 | OC1CC2OC2C(O)C1 | OC1CC(O)C2OC2C1 | false | CC1CC(C)C2CC2C1 | C1CCC2OC2C1 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
4,368 | 3.86365 | 1.84999 | 1.25242 | 4.3372 | 68.52 | -0.2068 | -0.0093 | 0.1975 | 902.5925 | 0.109579 | -378.778292 | -378.771515 | -378.770571 | -378.80882 | 26.68 | NC1=CN=CC(O)=C1 | Nc1cncc(O)c1 | false | CC1CCCC(C)C1 | c1ccncc1 | 110.116 | 30.3142 | 0.3694 | 3 | 2 |
107,569 | 3.17209 | 1.25924 | 1.04069 | 1.491 | 83.65 | -0.2334 | 0.0328 | 0.2661 | 1,211.4239 | 0.183865 | -387.090247 | -387.081684 | -387.08074 | -387.123259 | 33.498 | OCC12CC1CC=CC2 | OCC12CC=CCC1C2 | false | CCC12CCCCC1C2 | C1=CCC2CC2C1 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
110,701 | 2.39287 | 1.52022 | 1.3132 | 0.9697 | 83.75 | -0.2174 | 0.0219 | 0.2393 | 1,116.417 | 0.182703 | -387.074344 | -387.065589 | -387.064645 | -387.107533 | 33.651 | COC1C2C=CC(C)C12 | COC1C2C=CC(C)C21 | false | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 124.183 | 36.081 | 1.4533 | 1 | 0 |
95,521 | 2.54524 | 1.61289 | 1.2747 | 2.6653 | 77.37 | -0.2413 | 0.0028 | 0.2441 | 1,060.1302 | 0.159262 | -423.009684 | -423.001553 | -423.000609 | -423.042048 | 31.785 | CC1OCC=CC11CO1 | CC1OCC=CC12CO2 | false | CC1CCCCC12CC2 | C1=CC2(COC1)CO2 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
76,554 | 2.30557 | 1.43457 | 1.2238 | 1.8268 | 71.37 | -0.2167 | 0.0361 | 0.2528 | 1,122.7454 | 0.157184 | -460.108406 | -460.099085 | -460.098141 | -460.142548 | 34.681 | CC1COC11C(O)C1O | CC1COC12C(O)C2O | false | CC1CCC12C(C)C2C | C1CC2(CC2)O1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
17,311 | 2.589 | 2.43939 | 1.66086 | 1.1588 | 70.86 | -0.2052 | 0.0796 | 0.2848 | 856.0262 | 0.153017 | -347.718005 | -347.710363 | -347.709418 | -347.749429 | 30.19 | CC1C2C3CC3C12O | CC1C2C3CC3C12O | true | CC1C2C3CC3C12C | C1C2C1C1CC21 | 110.156 | 29.2008 | 0.6331 | 1 | 1 |
119,538 | 3.02319 | 1.06796 | 0.87448 | 2.0089 | 80.6 | -0.2427 | -0.0199 | 0.2228 | 1,391.049 | 0.170009 | -403.131164 | -403.122045 | -403.121101 | -403.165693 | 33.643 | CCCC12CN1CC2=O | CCCC12CN1CC2=O | true | CCCC12CC1CC2C | O=C1CN2CC12 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
67,727 | 2.92074 | 1.81404 | 1.30906 | 0.0441 | 86.92 | -0.2155 | 0.0097 | 0.2252 | 1,038.716 | 0.182418 | -349.90879 | -349.900821 | -349.899877 | -349.940385 | 33.217 | CC12C=CC3(C)C1CC23 | CC12C=CC3(C)C1CC23 | true | CC12CCC3(C)C1CC23 | C1=CC2C3CC2C13 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
9,342 | 7.49614 | 0.70371 | 0.65627 | 3.0251 | 72.48 | -0.266 | -0.0231 | 0.2429 | 1,717.496 | 0.174361 | -386.167046 | -386.157054 | -386.15611 | -386.203497 | 34.39 | CCCCC(=O)CO | CCCCC(=O)CO | true | CCCCC(C)CC | 116.16 | 31.6178 | 0.738 | 2 | 1 | |
40,927 | 3.72428 | 1.29705 | 1.18128 | 2.853 | 77.91 | -0.2102 | 0.0686 | 0.2788 | 1,117.744 | 0.171988 | -403.080749 | -403.07293 | -403.071986 | -403.113867 | 30.136 | C1CC2(CN3CCC23)O1 | C1CC2(CN3CCC32)O1 | false | C1CC2(C1)CC1CCC12 | C1CC2(CN3CCC32)O1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
62,165 | 2.27076 | 1.00705 | 0.80185 | 4.8024 | 76.71 | -0.2602 | 0.0144 | 0.2746 | 1,475.0234 | 0.157098 | -456.336737 | -456.326488 | -456.325544 | -456.373459 | 35.136 | CC(COC=N)OC=N | CC(COC=N)OC=N | true | CCCCC(C)CCC | 130.147 | 34.0664 | 0.62224 | 4 | 2 | |
34,605 | 3.8202 | 1.18681 | 0.98597 | 4.5404 | 76.48 | -0.2664 | -0.0404 | 0.226 | 1,161.498 | 0.125989 | -400.766364 | -400.758934 | -400.75799 | -400.79851 | 28.214 | N#CC1=CCC2OC2C1 | N#CC1=CCC2OC2C1 | true | CCC1CCC2CC2C1 | C1=CCC2OC2C1 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
129,658 | 2.44046 | 1.91561 | 1.07637 | 5.6883 | 68.63 | -0.2246 | -0.0781 | 0.1465 | 1,010.3765 | 0.089275 | -486.05387 | -486.046039 | -486.045094 | -486.085973 | 29.536 | NC1=C(N)C(=O)ON=N1 | Nc1nnoc(=O)c1N | false | CC1CCCC(C)C1C | O=c1ccnno1 | 128.091 | 29.3928 | -1.4058 | 6 | 2 |
79,038 | 3.51078 | 1.58169 | 1.34435 | 0.1926 | 86.43 | -0.2606 | 0.095 | 0.3556 | 1,036.4136 | 0.184861 | -349.881826 | -349.874739 | -349.873795 | -349.912845 | 29.931 | CC1C2C3C4CCC13C24 | CC1C2C3C4CCC13C42 | false | CC1C2C3C4CCC13C42 | C1CC23CC4C2C1C43 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
36,320 | 4.10924 | 1.08833 | 0.94673 | 5.15 | 77.32 | -0.2494 | -0.0047 | 0.2447 | 1,215.9216 | 0.138009 | -380.865284 | -380.857647 | -380.856702 | -380.897907 | 29.153 | N#CCC1C=CC2NC12 | N#CCC1C=CC2NC12 | true | CCCC1CCC2CC12 | C1=CC2NC2C1 | 120.155 | 33.5717 | 0.42648 | 2 | 1 |
41,336 | 2.83125 | 1.75812 | 1.45497 | 0.098 | 87.8 | -0.26 | 0.0807 | 0.3408 | 1,019.9688 | 0.210652 | -351.163889 | -351.156895 | -351.155951 | -351.19469 | 30.724 | C1CC23CCC(CC12)C3 | C1CC23CCC2CC1C3 | false | C1CC23CCC2CC1C3 | C1CC23CCC2CC1C3 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
98,516 | 2.33484 | 1.47371 | 0.96631 | 2.2633 | 68.35 | -0.2568 | -0.058 | 0.1988 | 1,192.4841 | 0.122093 | -475.036666 | -475.02743 | -475.026485 | -475.071622 | 32.022 | CNC(=O)C1(CO1)C=O | CNC(=O)C1(C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 129.115 | 28.8137 | -1.2997 | 3 | 1 |
123,228 | 10.12666 | 0.38079 | 0.37572 | 2.9208 | 85.82 | -0.2496 | -0.0206 | 0.229 | 2,856.4261 | 0.20233 | -425.435522 | -425.424035 | -425.423091 | -425.474366 | 38.579 | CCOCCCCC=O | CCOCCCCC=O | true | CCCCCCCCC | 130.187 | 36.408 | 1.3921 | 2 | 0 | |
35,069 | 3.74543 | 1.41974 | 1.36549 | 1.0808 | 81.05 | -0.2179 | -0.0535 | 0.1643 | 979.5783 | 0.123615 | -363.441513 | -363.434436 | -363.433492 | -363.472864 | 28.67 | C#CC1C=C2CC3C2N13 | C#CC1C=C2CC3C2N13 | true | CCC1CC2CC3C1C23 | C1=C2CC3C2N3C1 | 117.151 | 34.736 | 0.3847 | 1 | 0 |
89,290 | 1.99809 | 1.7588 | 1.11299 | 3.336 | 80.71 | -0.2115 | -0.0175 | 0.194 | 1,164.423 | 0.169206 | -403.126932 | -403.117945 | -403.117001 | -403.16049 | 33.962 | CN1CC2(C)CC(=O)C12 | CN1CC2(C)CC(=O)C12 | true | CC1CC2(C)CC(C)C12 | O=C1CC2CNC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
85,901 | 2.72967 | 1.38742 | 1.21887 | 3.0296 | 70.31 | -0.2567 | 0.0654 | 0.3221 | 1,099.5124 | 0.157676 | -460.150301 | -460.141408 | -460.140463 | -460.183295 | 34.429 | CC1(O)CC(O)C2OC12 | CC1(O)CC(O)C2OC21 | false | CC1CC(C)(C)C2CC12 | C1CC2OC2C1 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
30,652 | 3.61303 | 1.03091 | 0.86385 | 1.3081 | 81.05 | -0.235 | 0.0095 | 0.2445 | 1,390.1749 | 0.171146 | -403.194962 | -403.185784 | -403.18484 | -403.229883 | 33.401 | CCC(C)C1=NC=CO1 | CCC(C)c1ncco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 125.171 | 35.209 | 2.1881 | 2 | 0 |
75,594 | 2.46848 | 1.63331 | 1.02508 | 0.868 | 72.92 | -0.2321 | -0.0649 | 0.1672 | 1,124.093 | 0.137079 | -455.156682 | -455.148445 | -455.147501 | -455.189944 | 31.129 | NC1=NCCOCC1=O | NC1=NCCOCC1=O | true | CC1CCCCCC1C | O=C1C=NCCOC1 | 128.131 | 32.3154 | -1.0571 | 4 | 1 |
42,100 | 3.39002 | 1.21486 | 1.15384 | 1.2677 | 84.66 | -0.2385 | 0.0806 | 0.3191 | 1,210.0082 | 0.208643 | -388.321931 | -388.313517 | -388.312573 | -388.356664 | 32.744 | C1CCC2(C1)CCCO2 | C1CCC2(C1)CCCO2 | true | C1CCC2(C1)CCCC2 | C1CCC2(C1)CCCO2 | 126.199 | 36.385 | 2.1096 | 1 | 0 |
65,999 | 2.84491 | 1.28749 | 1.16255 | 1.9482 | 72.84 | -0.2466 | 0.0169 | 0.2635 | 1,126.0094 | 0.149197 | -435.222128 | -435.213595 | -435.212651 | -435.255533 | 31.947 | NC1(COC1=N)C1CN1 | N=C1OCC1(N)C1CN1 | false | CC1CCC1(C)C1CC1 | N=C1OCC1C1CN1 | 127.147 | 32.3878 | -1.33683 | 4 | 3 |
8,999 | 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 | N=COCC(=O)C=O | N=COCC(=O)C=O | true | CCCCC(C)CC | 115.088 | 25.8067 | -0.62193 | 4 | 1 | |
16,236 | 3.10821 | 2.25876 | 1.55387 | 1.6343 | 68.85 | -0.2282 | 0.0238 | 0.252 | 851.3432 | 0.142952 | -363.869661 | -363.862421 | -363.861477 | -363.901366 | 27.716 | CC1OC=NC11CC1 | CC1OC=NC12CC2 | false | CC1CCCC12CC2 | C1=NC2(CC2)CO1 | 111.144 | 31.004 | 0.966 | 2 | 0 |
53,131 | 3.70635 | 1.05867 | 0.9324 | 1.781 | 85.63 | -0.213 | 0.0315 | 0.2445 | 1,311.6582 | 0.146589 | -364.688464 | -364.679926 | -364.678981 | -364.723328 | 31.658 | CC#CC1C2C3CC3N12 | CC#CC1C2C3CC3N12 | true | CCCC1C2C3CC3C12 | C1C2C1N1CC21 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
118,181 | 2.44608 | 0.86637 | 0.71679 | 1.6104 | 76.12 | -0.2656 | 0.0171 | 0.2827 | 1,641.3231 | 0.178907 | -461.405212 | -461.393954 | -461.39301 | -461.443174 | 38.55 | CC(CCO)OC(C)=O | CC(=O)OC(C)CCO | false | CCCC(C)CC(C)C | 132.159 | 32.9308 | 0.3204 | 3 | 1 | |
114,218 | 4.46594 | 0.89608 | 0.82171 | 0.1698 | 93.7 | -0.2181 | 0.0267 | 0.2448 | 1,514.788 | 0.206366 | -351.162433 | -351.153336 | -351.152392 | -351.196526 | 35.418 | CCC1CC2(CC2)C=C1 | CCC1C=CC2(CC2)C1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
86,909 | 4.67605 | 0.79927 | 0.74513 | 0.7348 | 84.2 | -0.2126 | 0.0833 | 0.296 | 1,611.5814 | 0.193181 | -404.29354 | -404.284181 | -404.283237 | -404.328595 | 34.819 | CN1CC(C1)OC1CC1 | CN1CC(OC2CC2)C1 | false | CC1CC(CC2CC2)C1 | C1CC1OC1CNC1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
26,777 | 3.60139 | 1.12802 | 0.866 | 3.6911 | 86.7 | -0.193 | -0.0061 | 0.1869 | 1,294.1648 | 0.124058 | -396.941094 | -396.931961 | -396.931016 | -396.974942 | 33.394 | CC1=C(N)NC(=N1)C#C | C#Cc1nc(C)c(N)[nH]1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 121.143 | 35.6721 | 0.28162 | 2 | 2 |
60,292 | 4.67315 | 0.59306 | 0.57922 | 3.8059 | 81.06 | -0.2697 | -0.0282 | 0.2415 | 1,959.7576 | 0.167657 | -440.315654 | -440.305079 | -440.304135 | -440.352598 | 36.39 | CC(C)CN=COC=O | CC(C)CN=COC=O | true | CCCCCCC(C)C | 129.159 | 35.346 | 0.8437 | 3 | 0 | |
116,627 | 2.90151 | 1.12932 | 0.8833 | 5.0785 | 81.3 | -0.2271 | -0.0492 | 0.1779 | 1,357.7094 | 0.159564 | -419.237415 | -419.228218 | -419.227273 | -419.272168 | 33.166 | CCN=C1NCCC1=O | CCN=C1NCCC1=O | true | CCCC1CCCC1C | N=C1NCCC1=O | 126.159 | 35.6027 | -0.0328 | 2 | 1 |
17,798 | 5.57569 | 1.26712 | 1.10334 | 2.5256 | 72.11 | -0.2199 | 0.0719 | 0.2919 | 1,094.0108 | 0.166435 | -365.006664 | -364.998928 | -364.997984 | -365.039851 | 27.907 | C1CN(C1)C1COC1 | C1CN(C2COC2)C1 | false | C1CC(C2CCC2)C1 | C1CN(C2COC2)C1 | 113.16 | 30.797 | 0.0909 | 2 | 0 |
95,812 | 2.31533 | 1.56829 | 1.08954 | 2.9155 | 66.62 | -0.2414 | 0.0483 | 0.2896 | 1,119.5402 | 0.159846 | -497.294947 | -497.286204 | -497.28526 | -497.32776 | 34.016 | OC1COCC(O)C1O | OC1COCC(O)C1O | true | CC1CCCC(C)C1C | C1CCOCC1 | 134.131 | 28.8394 | -1.9007 | 4 | 3 |
126,931 | 3.28667 | 1.01557 | 0.78591 | 1.7833 | 79.68 | -0.1777 | 0.0435 | 0.2212 | 1,451.5272 | 0.161137 | -415.399594 | -415.390129 | -415.389185 | -415.434218 | 34.627 | CCNC1=CNN=C1N | CCNc1c[nH]nc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.163 | 37.1638 | 0.4237 | 3 | 3 |
104,706 | 2.94208 | 1.13371 | 0.97617 | 1.6941 | 69.25 | -0.2608 | 0.0212 | 0.282 | 1,239.2749 | 0.146712 | -476.21263 | -476.203487 | -476.202543 | -476.247093 | 33.775 | OCC1(CO)CC(=N)O1 | N=C1CC(CO)(CO)O1 | false | CCC1(CC)CC(C)C1 | N=C1CCO1 | 131.131 | 30.3313 | -0.89263 | 4 | 3 |
58,488 | 2.21254 | 1.2703 | 1.06579 | 2.4549 | 82.18 | -0.2404 | 0.0379 | 0.2782 | 1,254.3083 | 0.167684 | -403.089542 | -403.07924 | -403.078296 | -403.124378 | 38.524 | CC(O)C1(C)NC1C#C | C#CC1NC1(C)C(C)O | false | CCC1CC1(C)C(C)C | C1CN1 | 125.171 | 35.8425 | -0.2691 | 2 | 2 |
90,440 | 2.49499 | 1.58362 | 1.34722 | 2.3799 | 71 | -0.2361 | 0.0444 | 0.2805 | 1,041.513 | 0.158772 | -460.116831 | -460.108254 | -460.10731 | -460.149977 | 32.957 | CC1OC2C(O)C(O)C12 | CC1OC2C(O)C(O)C12 | true | CC1CC2C(C)C(C)C12 | C1CC2OCC12 | 130.143 | 29.8386 | -0.8747 | 3 | 2 |
16,599 | 3.57709 | 1.73145 | 1.47588 | 0.7991 | 60.16 | -0.241 | 0.0609 | 0.3019 | 875.7284 | 0.130226 | -420.827422 | -420.819889 | -420.818944 | -420.858887 | 29.164 | OC1C2C1C(O)C2O | OC1C(O)C2C(O)C12 | false | CC1C(C)C2C(C)C12 | C1CC2CC12 | 116.116 | 25.0004 | -1.6713 | 3 | 3 |
54,257 | 2.30376 | 1.37749 | 1.336 | 2.0325 | 77.93 | -0.2272 | -0.0116 | 0.2156 | 1,140.389 | 0.180765 | -424.263578 | -424.253843 | -424.252899 | -424.298835 | 35.628 | CC(=O)C1(C)CCCO1 | CC(=O)C1(C)CCCO1 | true | CC(C)C1(C)CCCC1 | C1CCOC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
64,957 | 3.11714 | 1.18393 | 0.98312 | 3.4232 | 73.47 | -0.2424 | -0.0341 | 0.2083 | 1,237.1529 | 0.146107 | -439.047497 | -439.038498 | -439.037553 | -439.081933 | 32.705 | CC1(CN1)C(=O)C1CO1 | CC1(C(=O)C2CO2)CN1 | false | CC(C1CC1)C1(C)CC1 | O=C(C1CN1)C1CO1 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
68,032 | 2.66848 | 1.78619 | 1.34883 | 3.342 | 66.41 | -0.2555 | 0.0647 | 0.3202 | 956.2028 | 0.135369 | -458.906385 | -458.898985 | -458.898041 | -458.937535 | 30.792 | OC12CC(O)(C1)C1OC21 | OC12CC(O)(C1)C1OC12 | false | CC12CC(C)(C1)C1CC12 | C1C2CC1C1OC21 | 128.127 | 27.7946 | -0.9766 | 3 | 2 |
83,825 | 2.97052 | 1.47242 | 1.17981 | 1.8426 | 75.61 | -0.2263 | 0.0187 | 0.245 | 1,082.9664 | 0.161364 | -419.167408 | -419.159426 | -419.158481 | -419.199741 | 30.743 | CN1C2COC=NCC12 | CN1C2CN=COCC21 | false | CC1C2CCCCCC12 | C1=NCC2NC2CO1 | 126.159 | 34.65 | -0.2725 | 3 | 0 |
100,985 | 2.02932 | 1.49621 | 1.00982 | 3.4333 | 75.22 | -0.2225 | 0.0677 | 0.2902 | 1,251.4041 | 0.179247 | -461.328197 | -461.317824 | -461.31688 | -461.363314 | 38.692 | COC(C)C1(O)CC1O | COC(C)C1(O)CC1O | true | CCC(C)C1(C)CC1C | C1CC1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.