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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
55,171 | 2.95241 | 1.3925 | 1.19714 | 3.9274 | 71.62 | -0.2278 | -0.0056 | 0.2222 | 1,090.4692 | 0.146669 | -439.045766 | -439.037314 | -439.03637 | -439.079628 | 31.129 | CC(=O)C1NC2COC12 | CC(=O)C1NC2COC21 | false | CC(C)C1CC2CCC21 | C1OC2CNC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
100,415 | 3.03842 | 0.72676 | 0.71261 | 0.9773 | 86.5 | -0.2352 | 0.0282 | 0.2634 | 1,744.2367 | 0.167332 | -403.129336 | -403.117985 | -403.117041 | -403.168211 | 37.975 | COC(C)=NCC#CC | CC#CCN=C(C)OC | false | CCCCCC(C)CC | 125.171 | 38.435 | 1.0745 | 2 | 0 | |
132,181 | 3.28188 | 1.38959 | 0.97624 | 2.7713 | 57.4 | -0.2559 | -0.0457 | 0.2102 | 1,036.3 | 0.065531 | -537.949523 | -537.942805 | -537.941861 | -537.981089 | 24.832 | FC1=NC(=N)C(F)=CO1 | N=c1nc(F)occ1F | false | CC1CCC(C)C(C)C1 | N=c1ccocn1 | 132.069 | 22.2737 | 0.43227 | 3 | 1 |
125,365 | 3.35323 | 1.66603 | 1.12075 | 5.074 | 71.45 | -0.2304 | -0.0389 | 0.1915 | 1,006.86 | 0.102148 | -432.856975 | -432.849697 | -432.848753 | -432.888645 | 27.32 | CC1=CNC2=C1ON=N2 | Cc1c[nH]c2nnoc12 | false | CC1CCC2CCCC12 | c1cc2onnc2[nH]1 | 123.115 | 30.8917 | 0.85932 | 3 | 1 |
58,038 | 1.94795 | 1.37657 | 0.98796 | 3.9094 | 86.65 | -0.2324 | 0.0301 | 0.2625 | 1,342.9103 | 0.20355 | -384.475194 | -384.464132 | -384.463188 | -384.511147 | 40.097 | CC(C)C(C#N)N(C)C | CC(C)C(C#N)N(C)C | true | CCC(C(C)C)C(C)C | 126.203 | 37.926 | 1.09618 | 2 | 0 | |
61,160 | 3.10137 | 1.01949 | 0.85649 | 3.0366 | 68.74 | -0.2708 | -0.0926 | 0.1782 | 1,304.1774 | 0.110596 | -453.976444 | -453.966884 | -453.96594 | -454.01249 | 31.814 | CN(CC#N)C(=O)C=O | CN(CC#N)C(=O)C=O | true | CCCC(C)C(C)CC | 126.115 | 29.314 | -0.83272 | 3 | 0 | |
2,126 | 3.86814 | 3.72985 | 1.92253 | 4.3657 | 40.67 | -0.2903 | -0.0799 | 0.2104 | 581.7938 | 0.055819 | -416.384141 | -416.378737 | -416.377793 | -416.413665 | 18.463 | O=C1OCOC1=O | O=C1OCOC1=O | true | CC1CCCC1C | O=C1OCOC1=O | 102.045 | 17.051 | -0.9561 | 4 | 0 |
78,645 | 2.51346 | 1.72668 | 1.38035 | 2.9481 | 69.1 | -0.2449 | -0.0111 | 0.2338 | 979.0666 | 0.123324 | -437.845597 | -437.837551 | -437.836607 | -437.878088 | 30.092 | CC12C3C(O)C(N13)C2=O | CC12C(=O)C3C(O)C1N32 | false | CC1C2C(C)C3(C)C1C23 | O=C1C2CC3C1N23 | 125.127 | 28.8338 | -1.2449 | 3 | 1 |
40,776 | 3.51797 | 1.10874 | 0.94952 | 0.1223 | 88.95 | -0.2551 | 0.0862 | 0.3413 | 1,332.2027 | 0.208384 | -351.146631 | -351.13843 | -351.137486 | -351.179566 | 33.135 | C1CC1C1CCC2CC12 | C1CC1C1CCC2CC21 | false | C1CC1C1CCC2CC21 | C1CC1C1CCC2CC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
1,802 | 3.85514 | 2.60329 | 1.78925 | 3.4827 | 61.08 | -0.2424 | 0.0348 | 0.2772 | 734.9678 | 0.136146 | -325.808092 | -325.80023 | -325.799286 | -325.840103 | 28.607 | CC1(CC1)C(N)=O | CC1(C(N)=O)CC1 | false | CC(C)C1(C)CC1 | C1CC1 | 99.133 | 26.5354 | 0.2718 | 1 | 1 |
116,164 | 3.01306 | 0.99385 | 0.79149 | 0.3749 | 82.07 | -0.2407 | 0.0718 | 0.3125 | 1,502.2733 | 0.206355 | -425.438395 | -425.428815 | -425.427871 | -425.472719 | 36.473 | CCC1COCC(O)C1 | CCC1COCC(O)C1 | true | CCC1CCCC(C)C1 | C1CCOCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
43,144 | 2.37888 | 2.04354 | 1.67938 | 4.3291 | 73.79 | -0.2282 | -0.0028 | 0.2254 | 900.4068 | 0.151334 | -401.948525 | -401.941874 | -401.940929 | -401.979273 | 27.65 | O=C1C2CCC1C1NC21 | O=C1C2CCC1C1NC21 | true | CC1C2CCC1C1CC21 | O=C1C2CCC1C1NC21 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
95,012 | 3.02173 | 1.69343 | 1.38421 | 1.1963 | 70.35 | -0.2383 | 0.0659 | 0.3042 | 957.9625 | 0.150439 | -439.007943 | -439.001013 | -439.000069 | -439.039144 | 28.277 | OC1COC2C3NC2C13 | OC1COC2C3NC2C13 | true | CC1CCC2C3CC2C13 | C1CC2C3NC2C3O1 | 127.143 | 29.9485 | -1.2837 | 3 | 2 |
74,803 | 2.74382 | 1.59591 | 1.14597 | 3.2854 | 78.72 | -0.2297 | -0.0512 | 0.1784 | 1,102.1925 | 0.147043 | -401.962907 | -401.954207 | -401.953263 | -401.99606 | 32.454 | CC1=CC2NC2(C)C1=O | CC1=CC2NC2(C)C1=O | true | CC1CC2CC2(C)C1C | O=C1C=CC2NC12 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
59,993 | 3.6471 | 0.77593 | 0.7363 | 1.3851 | 82.44 | -0.2633 | 0.0789 | 0.3422 | 1,668.4301 | 0.203725 | -425.411352 | -425.400912 | -425.399968 | -425.447347 | 38.52 | CC(C)CC(O)C1CO1 | CC(C)CC(O)C1CO1 | true | CC(C)CC(C)C1CC1 | C1CO1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
81,928 | 2.16276 | 1.9941 | 1.22802 | 2.941 | 67.82 | -0.2513 | -0.0407 | 0.2106 | 1,014.8625 | 0.135257 | -458.962078 | -458.953907 | -458.952963 | -458.994886 | 30.916 | CC1C2OC2C(=O)C1O | CC1C(O)C(=O)C2OC21 | false | CC1C(C)C2CC2C1C | O=C1CCC2OC12 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
120,686 | 2.42838 | 0.79806 | 0.63862 | 1.0512 | 89.96 | -0.2294 | 0.0546 | 0.284 | 1,815.1864 | 0.179917 | -387.043732 | -387.032858 | -387.031914 | -387.082253 | 37.174 | COCC1CC1C#CC | CC#CC1CC1COC | false | CCCC1CC1CCC | C1CC1 | 124.183 | 36.923 | 1.2922 | 1 | 0 |
58,137 | 1.81612 | 1.61656 | 1.15274 | 3.7298 | 72.74 | -0.2769 | -0.0532 | 0.2237 | 1,147.3686 | 0.143696 | -439.104361 | -439.093912 | -439.092968 | -439.139549 | 36.951 | CC(O)C(C)(C=O)C#N | CC(O)C(C)(C#N)C=O | false | CCC(C)(CC)C(C)C | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
91,106 | 3.16922 | 1.74118 | 1.3904 | 0.8044 | 76.67 | -0.223 | -0.0144 | 0.2086 | 950.695 | 0.149518 | -401.877772 | -401.870723 | -401.869778 | -401.908829 | 28.902 | OC1CN2C3CC=C1C23 | OC1CN2C3CC=C1C32 | false | CC1CC2C3CCC1C32 | C1=C2CCN3C(C1)C23 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
43,400 | 2.55936 | 1.83377 | 1.19971 | 5.623 | 73.49 | -0.2207 | -0.038 | 0.1827 | 1,005.6023 | 0.125752 | -437.893696 | -437.886145 | -437.885201 | -437.925721 | 28.979 | O=C1C=CNCC11CO1 | O=C1C=CNCC12CO2 | false | CC1CCCCC12CC2 | O=C1C=CNCC12CO2 | 125.127 | 30.8327 | -0.5586 | 3 | 1 |
59,866 | 3.03096 | 0.84121 | 0.76702 | 4.2345 | 80.4 | -0.2525 | 0.0235 | 0.276 | 1,617.8228 | 0.191635 | -441.53331 | -441.522225 | -441.521281 | -441.570784 | 39.793 | CC(C)NC(=O)C(C)O | CC(C)NC(=O)C(C)O | true | CC(C)CC(C)C(C)C | 131.175 | 34.9595 | -0.1082 | 2 | 2 | |
49,382 | 5.04839 | 1.04499 | 1.03588 | 4.2237 | 73.55 | -0.248 | -0.0214 | 0.2266 | 1,171.2315 | 0.136874 | -421.784872 | -421.777943 | -421.776999 | -421.81645 | 27.47 | O=CC1C2C1C1CC2O1 | O=CC1C2C3CC(O3)C12 | false | CCC1C2C3CC(C3)C12 | C1C2OC1C1CC21 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
108,020 | 3.86474 | 1.38483 | 1.2687 | 1.9343 | 80.36 | -0.2193 | 0.0757 | 0.295 | 1,071.6801 | 0.172604 | -365.960926 | -365.953503 | -365.952559 | -365.992761 | 30.122 | CCC12CC3C4C1C2N34 | CCC12CC3C4C1C2N34 | true | CCC12CC3C4C3C1C42 | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
118,047 | 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 | OCCC(O)C(O)C=O | O=CC(O)C(O)CCO | false | CCCC(C)C(C)CC | 134.131 | 29.7804 | -1.7105 | 4 | 3 | |
92,055 | 2.60961 | 1.5592 | 1.13974 | 3.6141 | 74.6 | -0.2428 | -0.0149 | 0.2279 | 1,108.2708 | 0.159662 | -423.04688 | -423.038651 | -423.037707 | -423.079873 | 31.411 | CC1CC2OC2CC1=O | CC1CC2OC2CC1=O | true | CC1CC2CC2CC1C | O=C1CCC2OC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
123,872 | 5.03077 | 1.05223 | 0.89806 | 2.6379 | 79.4 | -0.1844 | 0.0311 | 0.2155 | 1,274.9735 | 0.150847 | -398.119433 | -398.111698 | -398.110754 | -398.152333 | 29.078 | C1CN(C1)C1=CNN=C1 | c1n[nH]cc1N1CCC1 | false | C1CCC(C2CCC2)C1 | c1n[nH]cc1N1CCC1 | 123.159 | 35.4177 | 0.6198 | 2 | 1 |
29,784 | 2.39863 | 1.50225 | 0.93998 | 2.0063 | 84.27 | -0.1749 | 0.0536 | 0.2285 | 1,266.0782 | 0.168873 | -403.189764 | -403.179089 | -403.178145 | -403.226424 | 37.183 | CN1C=C(O)C(C)=C1C | Cc1c(O)cn(C)c1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 125.171 | 36.5518 | 1.34754 | 2 | 1 |
125,292 | 2.67096 | 1.71784 | 1.05217 | 1.3414 | 73.18 | -0.2447 | -0.0158 | 0.2289 | 1,082.0295 | 0.125677 | -434.141035 | -434.132647 | -434.131703 | -434.174314 | 30.745 | CC1=CC=NN1C(N)=O | Cc1ccnn1C(N)=O | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 125.131 | 31.9454 | 0.11832 | 3 | 1 |
86,236 | 2.24613 | 1.33204 | 0.92852 | 4.6556 | 76.94 | -0.2302 | 0.0347 | 0.2649 | 1,279.8608 | 0.159747 | -419.214762 | -419.205598 | -419.204654 | -419.249433 | 33.416 | CN1CC(O)C(C1)C#N | CN1CC(O)C(C#N)C1 | false | CCC1CC(C)CC1C | C1CCNC1 | 126.159 | 32.6068 | -0.56752 | 3 | 1 |
89,783 | 2.33013 | 1.46269 | 1.02612 | 4.0023 | 81.88 | -0.2263 | 0.0248 | 0.2511 | 1,218.3576 | 0.170108 | -403.150388 | -403.141319 | -403.140375 | -403.184598 | 33.766 | CC1CC2(CC2)N1C=O | CC1CC2(CC2)N1C=O | true | CCC1C(C)CC12CC2 | C1CC2(CC2)N1 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
16,453 | 4.17736 | 1.93814 | 1.72195 | 2.5455 | 67.11 | -0.2103 | 0.0733 | 0.2837 | 808.5168 | 0.143095 | -363.780849 | -363.774175 | -363.773231 | -363.811198 | 27.099 | OC12CC1N1CCC21 | OC12CC1N1CCC12 | false | CC12CC1C1CCC12 | C1CN2C1C1CC12 | 111.144 | 28.4658 | -0.4223 | 2 | 1 |
56,335 | 5.11798 | 0.54889 | 0.52899 | 4.4225 | 74.49 | -0.2455 | -0.0175 | 0.228 | 2,027.1266 | 0.15787 | -456.395509 | -456.384997 | -456.384053 | -456.432919 | 36.168 | NC(=O)NCCCC=O | NC(=O)NCCCC=O | true | CCCCCCC(C)C | 130.147 | 32.8841 | -0.3662 | 2 | 2 | |
91,787 | 2.50136 | 1.66538 | 1.19549 | 1.8696 | 75.58 | -0.2393 | -0.021 | 0.2182 | 1,090.9271 | 0.157775 | -423.042824 | -423.033919 | -423.032975 | -423.076361 | 33.305 | CC1OC2CC2(C)C1=O | CC1OC2CC2(C)C1=O | true | CC1CC2CC2(C)C1C | O=C1COC2CC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
89,645 | 4.2203 | 1.02614 | 0.95772 | 2.9039 | 79.38 | -0.2264 | 0.0763 | 0.3027 | 1,288.455 | 0.171756 | -403.087959 | -403.079669 | -403.078725 | -403.121172 | 32.617 | OC1CC2(NC12)C1CC1 | OC1CC2(C3CC3)NC12 | false | CC1CC2(C3CC3)CC12 | C1CC1C12CCC1N2 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
130,502 | 4.2089 | 1.71998 | 1.22101 | 0.3844 | 67.42 | -0.2713 | -0.083 | 0.1883 | 897.6851 | 0.081556 | -431.693953 | -431.688381 | -431.687437 | -431.72393 | 21.797 | O1N=CC2=C1C=NC=N2 | c1ncc2oncc2n1 | false | C1CCC2CCCC2C1 | c1ncc2oncc2n1 | 121.099 | 29.599 | 0.6178 | 4 | 0 |
124,144 | 6.55072 | 0.75275 | 0.68089 | 3.1471 | 86.6 | -0.2347 | -0.0223 | 0.2123 | 1,644.1675 | 0.124536 | -396.948714 | -396.939567 | -396.938622 | -396.984602 | 31.294 | CC#CC1=NC(C)=NN1 | CC#Cc1nc(C)n[nH]1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 121.143 | 33.6717 | 0.48452 | 2 | 1 |
94,202 | 2.75258 | 1.20419 | 1.09019 | 1.557 | 78.14 | -0.2466 | 0.0836 | 0.3302 | 1,228.7626 | 0.180891 | -424.186839 | -424.177406 | -424.176461 | -424.221597 | 34.921 | CC1OCC1(C)C1CO1 | CC1OCC1(C)C1CO1 | true | CC1CCC1(C)C1CC1 | C1OCC1C1CO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
110,161 | 2.63613 | 1.1985 | 0.90265 | 2.6718 | 77.66 | -0.2365 | 0.0064 | 0.2429 | 1,294.2172 | 0.13467 | -417.949952 | -417.940837 | -417.939892 | -417.984196 | 33.104 | CNC1C(OC1=N)C#C | C#CC1OC(=N)C1NC | false | CCC1CC(C)C1CC | N=C1CCO1 | 124.143 | 34.2804 | -0.41633 | 3 | 2 |
48,013 | 4.13139 | 0.73141 | 0.65911 | 2.8122 | 75.63 | -0.2733 | -0.0702 | 0.2031 | 1,609.6813 | 0.099534 | -436.651273 | -436.64262 | -436.641675 | -436.686708 | 29.173 | N=C1OCC1C#CC=O | N=C1OCC1C#CC=O | true | CCCCC1CCC1C | N=C1CCO1 | 123.111 | 31.0087 | -0.18763 | 3 | 1 |
58,296 | 3.24264 | 0.83637 | 0.70337 | 0.9934 | 93.66 | -0.2292 | 0.0858 | 0.315 | 1,719.806 | 0.238913 | -369.588817 | -369.577786 | -369.576842 | -369.625415 | 40.984 | CC(C)C(C)CN1CC1 | CC(C)C(C)CN1CC1 | true | CC(C)C(C)CC1CC1 | C1CN1 | 127.231 | 40.442 | 1.5941 | 1 | 0 |
103,310 | 2.44041 | 1.55496 | 1.13845 | 2.4155 | 75.56 | -0.2439 | 0.0081 | 0.252 | 1,110.9288 | 0.158298 | -422.983215 | -422.974496 | -422.973551 | -423.016376 | 33.448 | CC1(CO)C2CC1C2=O | CC1(CO)C2CC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1C2 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
131,313 | 5.56248 | 1.38889 | 1.11139 | 2.9078 | 61.25 | -0.2293 | -0.0059 | 0.2234 | 973.2461 | 0.080665 | -468.824227 | -468.818107 | -468.817163 | -468.854681 | 23.817 | OC1=NN2C=COC2=N1 | Oc1nc2occn2n1 | false | CC1CC2CCCC2C1 | c1nc2occn2n1 | 125.087 | 26.9178 | 0.0279 | 5 | 1 |
106,499 | 2.41427 | 1.65534 | 1.27699 | 2.2921 | 78.12 | -0.2405 | 0.0751 | 0.3156 | 1,083.5261 | 0.183141 | -424.203582 | -424.194992 | -424.194047 | -424.236665 | 33.633 | COC12CC(C1)CC2O | COC12CC(CC1O)C2 | false | CCC12CC(CC1C)C2 | C1CC2CC1C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
43,056 | 3.40576 | 2.00011 | 1.76302 | 3.682 | 67.39 | -0.2387 | -0.0197 | 0.219 | 796.0395 | 0.11569 | -416.750587 | -416.744844 | -416.7439 | -416.780547 | 23.889 | O=C1C2C3C4C(CN13)N24 | O=C1C2C3C4C(CN13)N24 | true | CC1C2CC3C4C1C2C34 | O=C1C2C3C4C(CN13)N24 | 122.127 | 28.704 | -1.3542 | 2 | 0 |
125,437 | 4.01137 | 0.99284 | 0.86488 | 1.7599 | 72.61 | -0.2692 | -0.0218 | 0.2474 | 1,324.7679 | 0.111138 | -416.787965 | -416.779331 | -416.778387 | -416.822436 | 30.344 | CC1=NC(CC#C)=NO1 | C#CCc1noc(C)n1 | false | CCCC1CCC(C)C1 | c1ncon1 | 122.127 | 31.572 | 0.55372 | 3 | 0 |
76,664 | 2.9643 | 1.03964 | 0.8924 | 5.1135 | 75.68 | -0.2272 | 0.0422 | 0.2694 | 1,355.8848 | 0.170127 | -440.306528 | -440.296534 | -440.295589 | -440.34177 | 36.749 | CC1C(O)C1CC(N)=O | CC1C(O)C1CC(N)=O | true | CC(C)CC1C(C)C1C | C1CC1 | 129.159 | 32.4722 | -0.5114 | 2 | 2 |
73,374 | 2.45828 | 2.24169 | 1.61291 | 1.8963 | 73.54 | -0.2252 | 0.0848 | 0.31 | 904.8974 | 0.161284 | -423.013397 | -423.00653 | -423.005586 | -423.04415 | 28.844 | CC12COC3C(CC13)O2 | CC12COC3C(CC31)O2 | false | CC12CCC3C(CC31)C2 | C1OC2C3CC2C1O3 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
38,370 | 2.13399 | 2.02329 | 1.30993 | 2.1424 | 77.47 | -0.2536 | 0.0696 | 0.3231 | 1,038.9466 | 0.18555 | -424.204866 | -424.197262 | -424.196318 | -424.236647 | 30.76 | C1C2CC1COCOC2 | C1OCC2CC(CO1)C2 | false | C1CCC2CC(CC1)C2 | C1OCC2CC(CO1)C2 | 128.171 | 32.985 | 1.0169 | 2 | 0 |
46,630 | 2.90731 | 1.60428 | 1.09532 | 3.5914 | 78.23 | -0.2281 | 0.0104 | 0.2384 | 1,086.8679 | 0.150865 | -402.004384 | -401.99698 | -401.996036 | -402.036372 | 28.945 | O=C1NCC2=CCCC12 | O=C1NCC2=CCCC12 | true | CC1CCC2CCCC12 | O=C1NCC2=CCCC12 | 123.155 | 33.8167 | 0.4526 | 1 | 1 |
116,835 | 12.87561 | 0.36367 | 0.35604 | 2.7625 | 94.34 | -0.2299 | -0.0163 | 0.2137 | 2,904.2713 | 0.133298 | -421.761912 | -421.751106 | -421.750162 | -421.800126 | 35.815 | OCCC#CC#CCO | OCC#CC#CCCO | false | CCCCCCCCC | 124.139 | 34.3406 | -0.6321 | 2 | 2 | |
6,375 | 4.4793 | 0.97381 | 0.95002 | 3.2493 | 76.58 | -0.242 | 0.0368 | 0.2788 | 1,361.6878 | 0.186852 | -366.310724 | -366.300368 | -366.299424 | -366.347213 | 36.034 | CNC(=O)CC(C)C | CNC(=O)CC(C)C | true | CCC(C)CC(C)C | 115.176 | 33.5217 | 0.7785 | 1 | 1 | |
69,602 | 3.16213 | 1.28221 | 1.18317 | 1.2839 | 82.38 | -0.2398 | 0.0817 | 0.3215 | 1,151.4991 | 0.183409 | -387.076167 | -387.068 | -387.067056 | -387.108327 | 33.584 | OC12CC1C1(CC1)CC2 | OC12CCC3(CC3)C1C2 | false | CC12CCC3(CC3)C1C2 | C1CC2(CC2)C2CC12 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
59,469 | 3.02529 | 0.94869 | 0.79624 | 2.4747 | 83.04 | -0.2464 | 0.0722 | 0.3186 | 1,510.4396 | 0.192856 | -404.303844 | -404.293957 | -404.293013 | -404.339297 | 36.408 | CC(C)C1NC1C1CO1 | CC(C)C1NC1C1CO1 | true | CC(C)C1CC1C1CC1 | C1NC1C1CO1 | 127.187 | 35.2897 | 0.3816 | 2 | 1 |
29,016 | 2.68758 | 1.60243 | 1.00406 | 4.0696 | 73.96 | -0.2535 | -0.0736 | 0.1799 | 1,083.9901 | 0.102761 | -432.940591 | -432.932812 | -432.931868 | -432.973145 | 28.126 | NC1=NC=NC=C1C=O | Nc1ncncc1C=O | false | CCC1CCCCC1C | c1cncnc1 | 123.115 | 31.8319 | -0.1287 | 4 | 1 |
65,327 | 3.87409 | 1.04822 | 0.93807 | 5.0381 | 73.79 | -0.2737 | 0.0127 | 0.2864 | 1,246.3532 | 0.135185 | -417.973172 | -417.964407 | -417.963463 | -418.006778 | 31.906 | CC1(NC1C#N)C1CO1 | CC1(C2CO2)NC1C#N | false | CCC1CC1(C)C1CC1 | C1NC1C1CO1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
21,153 | 3.41938 | 1.85815 | 1.22518 | 5.3048 | 66.43 | -0.2116 | -0.0084 | 0.2032 | 959.4384 | 0.117445 | -395.964852 | -395.956367 | -395.955423 | -395.998456 | 29.015 | CNC1=C(C)N=NO1 | CNc1onnc1C | false | CCC1CCCC1C | c1conn1 | 113.12 | 28.5817 | 0.41972 | 4 | 1 |
107,163 | 4.55015 | 0.99034 | 0.93905 | 1.4885 | 72.48 | -0.2564 | 0.0698 | 0.3262 | 1,271.5365 | 0.14743 | -439.01091 | -439.00262 | -439.001676 | -439.044181 | 31.462 | OCC12CC3(CO3)C1N2 | OCC12CC3(CO3)C1N2 | true | CCC12CC1C1(CC1)C2 | C1OC12CC1NC12 | 127.143 | 30.0405 | -1.138 | 3 | 2 |
59,087 | 1.8043 | 1.39939 | 1.05773 | 3.0222 | 80.33 | -0.2384 | -0.0169 | 0.2215 | 1,279.9133 | 0.180217 | -424.223042 | -424.212819 | -424.211874 | -424.258863 | 37.357 | CC(O)C1C(C)C1C=O | CC(O)C1C(C)C1C=O | true | CCC1C(C)C1C(C)C | C1CC1 | 128.171 | 33.8888 | 0.4482 | 2 | 1 |
130,245 | 5.82925 | 1.00368 | 0.91275 | 1.27 | 69.56 | -0.2376 | -0.0185 | 0.2191 | 1,241.8893 | 0.114916 | -450.104818 | -450.097201 | -450.096257 | -450.137368 | 28.364 | NC1=NOC(=N1)C1CN1 | Nc1noc(C2CN2)n1 | false | CC1CCC(C2CC2)C1 | c1noc(C2CN2)n1 | 126.119 | 29.4541 | -0.7039 | 5 | 2 |
26,413 | 4.22775 | 0.94061 | 0.84542 | 1.1432 | 77.97 | -0.2052 | 0.0254 | 0.2306 | 1,407.8516 | 0.158488 | -423.049536 | -423.040662 | -423.039717 | -423.083435 | 33.258 | CC(C)OC1=COC=C1 | CC(C)Oc1ccoc1 | false | CC(C)CC1CCCC1 | c1ccoc1 | 126.155 | 34.472 | 2.0668 | 2 | 0 |
28,142 | 4.9942 | 1.22408 | 0.98909 | 1.1272 | 80.3 | -0.1602 | 0.01 | 0.1702 | 1,136.681 | 0.126182 | -400.787173 | -400.779708 | -400.778764 | -400.818688 | 29.517 | OC1=CC2=C(N1)C=CC2 | Oc1cc2c([nH]1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cc2[nH]ccc2C1 | 121.139 | 35.1955 | 1.2896 | 1 | 2 |
108,144 | 3.37851 | 1.24956 | 1.15905 | 1.5816 | 81.34 | -0.2465 | 0.0685 | 0.315 | 1,158.3739 | 0.184767 | -387.070377 | -387.062359 | -387.061414 | -387.102994 | 31.866 | OCC12CC3CCC1C23 | OCC12CC3CCC1C32 | false | CCC12CC3CCC1C32 | C1CC2C3CC1C23 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
62,613 | 3.84083 | 1.50453 | 1.25429 | 1.5065 | 83.04 | -0.2111 | -0.004 | 0.207 | 1,052.0511 | 0.171258 | -365.931241 | -365.923397 | -365.922453 | -365.963118 | 31.926 | CC1(C)C2C3C=CC2N13 | CC1(C)C2C3C=CC2N31 | false | CC1(C)C2C3CCC2C31 | C1=CC2C3CN2C13 | 121.183 | 36.124 | 1.0174 | 1 | 0 |
79,175 | 2.68298 | 1.89995 | 1.4811 | 1.3472 | 67.17 | -0.2433 | -0.0357 | 0.2075 | 904.2593 | 0.125743 | -437.855562 | -437.84849 | -437.847546 | -437.887241 | 27.61 | OC1C2C3CC(N23)C1=O | O=C1C(O)C2C3CC1N32 | false | CC1C(C)C2C3CC1C32 | O=C1CC2C3CC1N23 | 125.127 | 28.8338 | -1.2449 | 3 | 1 |
110,272 | 2.66316 | 1.37536 | 1.15648 | 3.7989 | 72.75 | -0.2424 | -0.0274 | 0.215 | 1,128.9707 | 0.146693 | -439.050918 | -439.042224 | -439.04128 | -439.084326 | 32.397 | CC1C2N1C(CO)C2=O | CC1C2C(=O)C(CO)N12 | false | CCC1C(C)C2C(C)C12 | O=C1CN2CC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
19,290 | 3.41985 | 1.75769 | 1.41476 | 1.8163 | 66.73 | -0.2497 | 0.0733 | 0.323 | 935.0007 | 0.153361 | -384.900922 | -384.893104 | -384.89216 | -384.932976 | 29.729 | CCC1C2OC2C1O | CCC1C(O)C2OC12 | false | CCC1C(C)C2CC12 | C1CC2OC12 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
27,373 | 1.98131 | 1.96427 | 0.9986 | 6.3588 | 70.06 | -0.2574 | -0.0452 | 0.2122 | 1,139.3128 | 0.111435 | -454.01786 | -454.009358 | -454.008414 | -454.051972 | 29.753 | CC1=NC(=O)N=C(C)O1 | Cc1nc(=O)nc(C)o1 | false | CC1CC(C)CC(C)C1 | O=c1ncocn1 | 126.115 | 30.042 | 0.04664 | 4 | 0 |
66,943 | 2.58647 | 1.94404 | 1.3921 | 2.8781 | 75.25 | -0.2406 | 0.0795 | 0.3201 | 969.495 | 0.147634 | -401.867938 | -401.86041 | -401.859466 | -401.899571 | 29.779 | CC12C3CC(N13)C21CO1 | CC12C3CC(N31)C21CO1 | false | CC12C3CC(C31)C21CC1 | C1C2C3N2C1C31CO1 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
70,911 | 2.73529 | 1.69082 | 1.2937 | 2.4062 | 74.51 | -0.2266 | 0.068 | 0.2946 | 1,028.6594 | 0.159206 | -422.997387 | -422.98949 | -422.988545 | -423.029126 | 31.896 | CC12CC3(O)COC1C23 | CC12CC3(O)COC1C32 | false | CC12CCC3C1C3(C)C2 | C1OC2C3CC1C32 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
85,306 | 2.49281 | 1.85432 | 1.33352 | 4.2949 | 67.79 | -0.2487 | -0.0014 | 0.2473 | 982.5921 | 0.137029 | -458.983129 | -458.975761 | -458.974817 | -459.014887 | 28.695 | CC1OC(=O)C2CC1O2 | CC1OC(=O)C2CC1O2 | true | CC1CC(C)C2CC1C2 | O=C1OCC2CC1O2 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
2,500 | 4.51369 | 2.23839 | 1.49634 | 5.1121 | 51.59 | -0.2644 | -0.0498 | 0.2146 | 738.6691 | 0.077313 | -376.604739 | -376.597743 | -376.596799 | -376.636213 | 23 | N=CN(C=O)C=O | N=CN(C=O)C=O | true | CCC(CC)CC | 100.077 | 22.7507 | -0.79173 | 3 | 1 | |
21,918 | 5.22631 | 1.79 | 1.42242 | 3.6486 | 60.24 | -0.2614 | -0.0035 | 0.2579 | 816.2163 | 0.097642 | -394.729775 | -394.723546 | -394.722602 | -394.760307 | 23.085 | OC1CN2N=NC=C12 | OC1Cn2nncc21 | false | CC1CC2CCCC12 | c1nnn2c1CC2 | 111.104 | 24.9818 | -0.6749 | 4 | 1 |
16,005 | 3.98638 | 1.95378 | 1.57132 | 2.1685 | 64.89 | -0.2465 | 0.0246 | 0.2711 | 825.3714 | 0.133321 | -379.901813 | -379.895147 | -379.894202 | -379.932665 | 25.493 | C1NC11COC=NC1 | C1=NCC2(CN2)CO1 | false | C1CCC2(CC1)CC2 | C1=NCC2(CN2)CO1 | 112.132 | 30.0447 | -0.6131 | 3 | 1 |
4,157 | 2.67711 | 1.63885 | 1.07757 | 0.7493 | 75.64 | -0.2408 | 0.0085 | 0.2493 | 1,123.4515 | 0.16428 | -365.018586 | -365.009783 | -365.008839 | -365.052241 | 32.218 | CCC1CCC1=NO | CCC1CCC1=NO | true | CCC1CCC1CC | N=C1CCC1 | 113.16 | 32.2365 | 1.6366 | 2 | 1 |
19,090 | 3.53012 | 2.36261 | 2.30126 | 0 | 76.84 | -0.2701 | 0.09 | 0.36 | 751.5001 | 0.182869 | -311.814419 | -311.808919 | -311.807975 | -311.843531 | 25.076 | C1C2CC1C1CC2C1 | C1C2CC1C1CC2C1 | true | C1C2CC1C1CC2C1 | C1C2CC1C1CC2C1 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
2,692 | 13.55506 | 0.81297 | 0.7855 | 0.8418 | 74.26 | -0.2576 | 0.059 | 0.3166 | 1,453.9336 | 0.169602 | -273.763107 | -273.754104 | -273.75316 | -273.796843 | 31.737 | CCCCCC#C | C#CCCCCC | false | CCCCCCC | 96.173 | 32.975 | 2.1999 | 0 | 0 | |
7,281 | 2.85217 | 1.37877 | 1.09016 | 3.6404 | 76.07 | -0.2481 | 0.0344 | 0.2825 | 1,177.6855 | 0.186946 | -366.303456 | -366.293425 | -366.292481 | -366.33902 | 35.827 | CC(C)C(C)NC=O | CC(C)C(C)NC=O | true | CCCC(C)C(C)C | 115.176 | 33.4997 | 0.7769 | 1 | 1 | |
17,704 | 5.66426 | 1.43282 | 1.39128 | 0.001 | 79.57 | -0.2786 | 0.0958 | 0.3744 | 998.6975 | 0.177337 | -311.800687 | -311.793321 | -311.792377 | -311.831765 | 29.453 | CC1C2C3C(C)C2C13 | CC1C2C3C(C)C2C13 | true | CC1C2C3C(C)C2C13 | C1C2C3CC2C13 | 108.184 | 32.288 | 1.7642 | 0 | 0 |
119,034 | 2.37148 | 0.9802 | 0.79422 | 3.0472 | 82.82 | -0.2462 | 0.069 | 0.3152 | 1,539.6001 | 0.203699 | -425.403113 | -425.3921 | -425.391156 | -425.439491 | 39.926 | CC1CC1(CO)CCO | CC1CC1(CO)CCO | true | CCCC1(CC)CC1C | C1CC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
122,600 | 4.54098 | 0.70269 | 0.63592 | 3.8976 | 73.18 | -0.269 | 0.0084 | 0.2774 | 1,750.0794 | 0.157899 | -460.180948 | -460.171392 | -460.170448 | -460.216921 | 32.95 | CCOCC1COC1=O | CCOCC1COC1=O | true | CCCCC1CCC1C | O=C1CCO1 | 130.143 | 30.942 | 0.1959 | 3 | 0 |
15,795 | 3.01828 | 1.48208 | 1.12114 | 3.4328 | 65.69 | -0.2524 | -0.0012 | 0.2511 | 1,071.0375 | 0.141157 | -400.994114 | -400.985592 | -400.984648 | -401.028164 | 29.793 | CC(OC=O)C1CN1 | CC(OC=O)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 115.132 | 28.4017 | -0.4803 | 3 | 1 |
57,850 | 2.16955 | 1.16767 | 0.96148 | 2.1299 | 84.78 | -0.2398 | -0.0192 | 0.2206 | 1,375.9433 | 0.178212 | -387.086362 | -387.075235 | -387.074291 | -387.123565 | 39.664 | CC(C)C(=O)C(C)C#C | C#CC(C)C(=O)C(C)C | false | CCC(C)C(C)C(C)C | 124.183 | 37.842 | 1.4808 | 1 | 0 | |
31,922 | 3.83255 | 1.04028 | 0.82292 | 5.4791 | 73.34 | -0.241 | -0.0272 | 0.2138 | 1,293.6869 | 0.102633 | -432.917975 | -432.909784 | -432.90884 | -432.951873 | 28.704 | OCC1=NC=C(N1)C#N | N#Cc1cnc(CO)[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 123.115 | 29.2255 | -0.22632 | 3 | 2 |
35,808 | 2.51796 | 1.73129 | 1.29549 | 1.7638 | 72.17 | -0.2556 | 0.0319 | 0.2876 | 1,004.8444 | 0.136405 | -421.762872 | -421.755115 | -421.754171 | -421.79588 | 29.278 | C#CC1OCC2COC12 | C#CC1OCC2COC21 | false | CCC1CCC2CCC12 | C1OCC2OCC12 | 124.139 | 31.803 | 0.0334 | 2 | 0 |
40,303 | 6.15354 | 0.59572 | 0.57325 | 1.4726 | 92.42 | -0.2307 | 0.0417 | 0.2725 | 1,977.899 | 0.171815 | -365.943731 | -365.934674 | -365.933729 | -365.979607 | 32.944 | C1NC1C#CC1CCC1 | C(#CC1CN1)C1CCC1 | false | C1CC(CCC2CC2)C1 | C(#CC1CN1)C1CCC1 | 121.183 | 36.9077 | 0.7617 | 1 | 1 |
63,398 | 3.88687 | 0.88653 | 0.87545 | 1.4716 | 86.84 | -0.2376 | 0.0836 | 0.3212 | 1,493.6619 | 0.20421 | -388.27688 | -388.267174 | -388.26623 | -388.311758 | 36.996 | CC1(C)CC(O1)C1CC1 | CC1(C)CC(C2CC2)O1 | false | CC1(C)CC(C2CC2)C1 | C1CC(C2CC2)O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
99,833 | 2.13134 | 1.33889 | 1.20216 | 3.6749 | 65.47 | -0.2619 | -0.0112 | 0.2507 | 1,120.812 | 0.123462 | -471.233591 | -471.223741 | -471.222797 | -471.268409 | 35.381 | NC(=O)C(N)(CO)C#N | N#CC(N)(CO)C(N)=O | false | CCC(C)(CC)C(C)C | 129.119 | 28.8116 | -2.31492 | 4 | 3 | |
128,934 | 7.35433 | 0.7448 | 0.6805 | 3.5553 | 72.73 | -0.2123 | 0.0091 | 0.2213 | 1,522.9014 | 0.115069 | -412.999939 | -412.991831 | -412.990887 | -413.033777 | 28.958 | N#CCNC1=CNN=C1 | N#CCNc1cn[nH]c1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 122.131 | 32.6904 | 0.34518 | 3 | 2 |
52,400 | 5.1631 | 0.59015 | 0.57658 | 3.649 | 84.76 | -0.2487 | 0.0349 | 0.2835 | 1,969.7329 | 0.194747 | -404.368264 | -404.358449 | -404.357504 | -404.40514 | 35.078 | O=CNCCC1CCC1 | O=CNCCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
6,548 | 3.04666 | 1.63741 | 1.4636 | 2.93 | 70.59 | -0.2482 | 0.0633 | 0.3115 | 979.3098 | 0.174892 | -386.1248 | -386.115702 | -386.114758 | -386.157562 | 35.337 | CC(C)(O)C1CC1O | CC(C)(O)C1CC1O | true | CC1CC1C(C)(C)C | C1CC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
112,566 | 3.53737 | 0.91252 | 0.88217 | 1.3162 | 87.86 | -0.2347 | 0.0286 | 0.2633 | 1,463.991 | 0.204934 | -388.306053 | -388.296137 | -388.295193 | -388.340656 | 37.874 | CC1(C)CC(CO)C=C1 | CC1(C)C=CC(CO)C1 | false | CCC1CCC(C)(C)C1 | C1=CCCC1 | 126.199 | 38.1138 | 1.581 | 1 | 1 |
45,481 | 3.07363 | 1.89034 | 1.67774 | 3.2408 | 64.37 | -0.2582 | 0.0151 | 0.2733 | 839.4545 | 0.11582 | -453.935356 | -453.929227 | -453.928283 | -453.965976 | 24.568 | N=C1OC2OCC3C2N13 | N=C1OC2OCC3C2N13 | true | CC1CC2CCC3C1C23 | N=C1OC2OCC3C2N13 | 126.115 | 27.9667 | -0.63953 | 3 | 1 |
49,679 | 2.68706 | 1.37188 | 1.20245 | 4.633 | 66.11 | -0.2611 | -0.0415 | 0.2195 | 1,052.8696 | 0.113139 | -457.798617 | -457.791203 | -457.790259 | -457.830997 | 27.399 | O=CC1C2COC(=O)C12 | O=CC1C2COC(=O)C12 | true | CCC1C2CCC(C)C12 | O=C1OCC2CC12 | 126.111 | 27.493 | -0.3957 | 3 | 0 |
69,525 | 2.38927 | 1.66107 | 1.31505 | 2.1423 | 71.94 | -0.2048 | 0.0585 | 0.2633 | 1,036.8627 | 0.145204 | -438.987365 | -438.978533 | -438.977589 | -439.020114 | 34.439 | CC12NC1C1(O)CC21O | CC12NC1C1(O)CC12O | false | CC12CC1C1(C)CC21C | C1C2C1C1NC21 | 127.143 | 29.8453 | -1.4036 | 3 | 3 |
37,887 | 3.19084 | 2.11956 | 1.74255 | 1.5433 | 74.4 | -0.2297 | 0.0912 | 0.3209 | 834.5646 | 0.151445 | -401.870539 | -401.864689 | -401.863744 | -401.900336 | 25.659 | C1C2C3C4CN2C13CO4 | C1C2OCC34CC(C23)N14 | false | C1CC23CC4C2CC1C43 | C1C2OCC34CC(C23)N14 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
112,442 | 3.20505 | 1.12382 | 0.95725 | 4.2009 | 71.88 | -0.2388 | -0.0163 | 0.2225 | 1,262.5014 | 0.158069 | -460.183226 | -460.174166 | -460.173222 | -460.217456 | 33.516 | COC1CC(=O)CC1O | COC1CC(=O)CC1O | true | CCC1CC(C)CC1C | O=C1CCCC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
102,095 | 2.05503 | 1.36471 | 1.04303 | 2.7873 | 72.69 | -0.2387 | -0.0319 | 0.2068 | 1,239.8006 | 0.155219 | -460.136881 | -460.126756 | -460.125811 | -460.172716 | 35.912 | COC(C=O)C1(O)CC1 | COC(C=O)C1(O)CC1 | true | CCC(CC)C1(C)CC1 | C1CC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
68,119 | 2.92793 | 1.33393 | 1.12178 | 4.3938 | 69.49 | -0.2575 | -0.0469 | 0.2106 | 1,101.3014 | 0.108832 | -457.716138 | -457.70759 | -457.706646 | -457.749561 | 30.601 | CC12CC(O1)(C=O)C2=O | CC12CC(C=O)(O1)C2=O | false | CCC12CC(C)(C1)C2C | O=C1C2CC1O2 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
74,061 | 2.76513 | 1.26647 | 0.93293 | 6.6186 | 78.03 | -0.2583 | -0.0622 | 0.1961 | 1,231.065 | 0.124108 | -400.809131 | -400.800677 | -400.799733 | -400.842907 | 30.497 | CC1=CC(=O)C(C1)C#N | CC1=CC(=O)C(C#N)C1 | false | CCC1CC(C)CC1C | O=C1C=CCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
16,519 | 3.59912 | 2.32356 | 1.81503 | 1.7217 | 70.09 | -0.2193 | 0.0911 | 0.3105 | 793.5317 | 0.155327 | -347.777342 | -347.770741 | -347.769797 | -347.807598 | 26.913 | CC12CCC3OC1C23 | CC12CCC3OC1C32 | false | CC12CCC3CC1C32 | C1CC2C3OC1C23 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.