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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
27,846 | 1.96873 | 1.8102 | 0.94403 | 4.4201 | 73.81 | -0.1962 | -0.0063 | 0.19 | 1,154.8431 | 0.11457 | -454.025575 | -454.017756 | -454.016812 | -454.05756 | 30.819 | NC1=CC(O)=CC(=O)N1 | Nc1cc(O)cc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1cccc[nH]1 | 126.115 | 33.1399 | -0.3373 | 3 | 3 |
117,065 | 4.4212 | 0.81805 | 0.69939 | 0.3164 | 67.56 | -0.2635 | -0.0533 | 0.2102 | 1,608.4288 | 0.132781 | -496.155535 | -496.145239 | -496.144295 | -496.194149 | 33.845 | CCOC(=O)C(=O)OC | CCOC(=O)C(=O)OC | true | CCCC(C)C(C)CC | 132.115 | 28.649 | -0.2775 | 4 | 0 | |
66,274 | 2.06369 | 1.64727 | 1.43263 | 2.2561 | 74.74 | -0.248 | 0.0091 | 0.2571 | 1,028.2724 | 0.136232 | -417.981854 | -417.973147 | -417.972202 | -418.014951 | 32.914 | NC1(CCOC1=N)C#C | C#CC1(N)CCOC1=N | false | CCC1(C)CCCC1C | N=C1CCCO1 | 124.143 | 34.0471 | -0.28533 | 3 | 2 |
51,742 | 2.95034 | 1.09789 | 0.88427 | 3.474 | 70.69 | -0.2705 | 0.0034 | 0.2738 | 1,296.7654 | 0.134362 | -458.949135 | -458.940671 | -458.939727 | -458.983366 | 30.486 | O=COC1CCC11CO1 | O=COC1CCC12CO2 | false | CCCC1CCC12CC2 | C1CC2(C1)CO2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
105,822 | 2.49048 | 1.54798 | 1.25462 | 1.7926 | 72.09 | -0.2227 | 0.0576 | 0.2803 | 1,069.7468 | 0.145933 | -438.963464 | -438.954923 | -438.953979 | -438.996582 | 32.36 | COC12C(O)C1N1CC21 | COC12C(O)C1N1CC12 | false | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
5,025 | 3.47783 | 2.25677 | 1.37047 | 5.7604 | 69.26 | -0.1885 | -0.0073 | 0.1812 | 837.3109 | 0.110468 | -378.782073 | -378.775416 | -378.774471 | -378.812486 | 26.371 | NC1=CNC=CC1=O | Nc1c[nH]ccc1=O | false | CC1CCCCC1C | O=c1cc[nH]cc1 | 110.116 | 31.4751 | -0.0429 | 2 | 2 |
128,245 | 2.72155 | 1.49804 | 0.97324 | 2.1133 | 80.45 | -0.2008 | -0.0483 | 0.1525 | 1,160.632 | 0.12519 | -434.037598 | -434.029397 | -434.028453 | -434.070573 | 30.385 | CNC1=CON=CC1=N | CNc1concc1=N | false | CCC1CCCCC1C | N=c1cconc1 | 125.131 | 31.9044 | 0.19577 | 4 | 2 |
76,828 | 2.90949 | 1.5924 | 1.31101 | 1.8087 | 69.83 | -0.246 | -0.0091 | 0.2369 | 990.6911 | 0.136698 | -458.922023 | -458.914454 | -458.91351 | -458.953875 | 29.767 | OC1C(O)C2=CCOC12 | OC1C2=CCOC2C1O | false | CC1C(C)C2CCCC12 | C1=C2CCC2OC1 | 128.127 | 29.8366 | -0.953 | 3 | 2 |
131,308 | 5.09307 | 1.35801 | 1.23189 | 3.5958 | 66.74 | -0.234 | -0.0198 | 0.2142 | 974.7366 | 0.103575 | -432.819737 | -432.813411 | -432.812467 | -432.850357 | 25.127 | OC1=NN2C3CC3C2=N1 | Oc1nc2n(n1)C1CC21 | false | CC1CC2C(C1)C1CC21 | c1nc2n(n1)C1CC21 | 123.115 | 28.0818 | 0.0257 | 4 | 1 |
57,901 | 3.37397 | 0.99677 | 0.82626 | 3.8693 | 77.6 | -0.2539 | -0.0075 | 0.2465 | 1,433.6187 | 0.168695 | -440.291652 | -440.281637 | -440.280693 | -440.327406 | 36.165 | CC(O)C(=O)N1CC1C | CC(O)C(=O)N1CC1C | true | CC(C)C(C)C1CC1C | C1CN1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
84,277 | 3.14288 | 1.47362 | 1.18889 | 1.6254 | 76.86 | -0.2319 | 0.019 | 0.2509 | 1,081.5229 | 0.160905 | -419.183937 | -419.175858 | -419.174914 | -419.216186 | 31.848 | CC1N=C2NCC2C1O | CC1N=C2NCC2C1O | true | CC1CC2CCC2C1C | C1CC2CNC2=N1 | 126.159 | 34.3965 | -0.6327 | 3 | 2 |
6,712 | 4.39204 | 0.90385 | 0.89224 | 3.8645 | 65.93 | -0.2737 | 0.0015 | 0.2752 | 1,331.993 | 0.140057 | -400.996221 | -400.986958 | -400.986014 | -401.031049 | 31.936 | CC(O)COCC#N | CC(O)COCC#N | true | CCCCCC(C)C | 115.132 | 28.1128 | -0.09262 | 3 | 1 | |
107,640 | 2.5199 | 1.53951 | 1.14323 | 3.7702 | 74.18 | -0.2341 | 0.0501 | 0.2843 | 1,117.8149 | 0.171998 | -440.258005 | -440.249393 | -440.248449 | -440.291025 | 33.533 | OCC12CN1CCC2O | OCC12CN1CCC2O | true | CCC12CC1CCC2C | C1CC2CN2C1 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
70,535 | 2.79165 | 1.49986 | 1.12188 | 4.2138 | 72.19 | -0.2417 | 0.0336 | 0.2753 | 1,103.4859 | 0.148373 | -439.122014 | -439.113783 | -439.112839 | -439.154835 | 31.332 | CC12CC(=O)NCC1O2 | CC12CC(=O)NCC1O2 | true | CC1CCC2CC2(C)C1 | O=C1CC2OC2CN1 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
90,021 | 3.43806 | 1.09586 | 0.963 | 2.9056 | 73.02 | -0.2466 | 0.0305 | 0.2771 | 1,236.3262 | 0.14774 | -439.091737 | -439.083192 | -439.082248 | -439.125289 | 32.004 | OC1CC2(CNC2=O)C1 | O=C1NCC12CC(O)C2 | false | CC1CC2(CCC2C)C1 | O=C1NCC12CCC2 | 127.143 | 30.6835 | -0.7427 | 2 | 2 |
7,551 | 3.47941 | 1.12035 | 1.08253 | 1.7685 | 75.23 | -0.2228 | 0.0809 | 0.3037 | 1,226.8565 | 0.186812 | -366.229174 | -366.219461 | -366.218517 | -366.263543 | 35.364 | CN1CC1(C)CCO | CN1CC1(C)CCO | true | CCCC1(C)CC1C | C1CN1 | 115.176 | 32.7378 | 0.0729 | 2 | 1 |
81,687 | 3.24592 | 1.26773 | 1.21483 | 0.1818 | 81.84 | -0.2069 | 0.0845 | 0.2914 | 1,174.1715 | 0.195491 | -404.317857 | -404.309434 | -404.30849 | -404.350397 | 33.654 | CC1C2CN1CC(C)O2 | CC1CN2CC(O1)C2C | false | CC1CC2CC(C1)C2C | C1CN2CC(C2)O1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
1,571 | 6.06909 | 1.09287 | 0.98659 | 1.2822 | 71.32 | -0.2624 | 0.0787 | 0.3411 | 1,233.9153 | 0.192959 | -312.12682 | -312.117231 | -312.116287 | -312.161168 | 33.726 | CCCC(C)CO | CCCC(C)CO | true | CCCC(C)CC | 102.177 | 31.1578 | 1.4149 | 1 | 1 | |
16,279 | 3.29842 | 1.78493 | 1.43776 | 1.2652 | 76.4 | -0.2221 | 0.0312 | 0.2533 | 928.0812 | 0.141524 | -326.653886 | -326.646113 | -326.645169 | -326.685567 | 30.061 | CC1CC2NC12C#C | C#CC12NC1CC2C | false | CCC12CC1CC2C | C1CC2NC12 | 107.156 | 32.2687 | 0.37 | 1 | 1 |
89,525 | 2.26076 | 1.80989 | 1.30737 | 0.9266 | 77.6 | -0.2408 | 0.0848 | 0.3256 | 1,076.2714 | 0.182658 | -424.231505 | -424.222897 | -424.221953 | -424.264234 | 33.511 | CC1OC2(C)CCOC12 | CC1OC2(C)CCOC12 | true | CC1CC2(C)CCCC12 | C1CC2OCC2O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
28,994 | 3.16537 | 1.49563 | 1.01571 | 3.1204 | 81.18 | -0.2356 | -0.0517 | 0.1839 | 1,082.3521 | 0.102023 | -399.579205 | -399.571842 | -399.570898 | -399.610903 | 28.546 | OC1=CN=CC=C1C#C | C#Cc1ccncc1O | false | CCC1CCCCC1C | c1ccncc1 | 119.123 | 33.8368 | 0.7685 | 2 | 1 |
49,479 | 3.05305 | 1.53142 | 1.20854 | 5.5231 | 76.41 | -0.2386 | -0.0111 | 0.2276 | 1,043.0219 | 0.138137 | -418.013828 | -418.006411 | -418.005467 | -418.046182 | 28.347 | N=CN1C2CC(C2)C1=O | N=CN1C(=O)C2CC1C2 | false | CCC1C2CC(C2)C1C | O=C1NC2CC1C2 | 124.143 | 32.1417 | 0.21427 | 2 | 1 |
116,217 | 2.19721 | 1.55139 | 1.03875 | 1.2558 | 78.84 | -0.2448 | 0.0741 | 0.3188 | 1,218.2777 | 0.182541 | -424.200184 | -424.191227 | -424.190283 | -424.234666 | 33.454 | COC1COCC11CC1 | COC1COCC12CC2 | false | CCC1CCCC12CC2 | C1CC2(CC2)CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
47,258 | 2.37819 | 1.72535 | 1.11231 | 4.8904 | 73.29 | -0.2337 | -0.0581 | 0.1756 | 1,066.9712 | 0.125981 | -437.935058 | -437.927193 | -437.926249 | -437.967901 | 29.307 | O=C1CCC=CNC1=O | O=C1CCC=CNC1=O | true | CC1CCCCCC1C | O=C1CCC=CNC1=O | 125.127 | 31.5237 | -0.0208 | 2 | 1 |
60,291 | 4.52131 | 0.58002 | 0.56629 | 2.0253 | 87.99 | -0.2533 | -0.021 | 0.2323 | 2,024.6033 | 0.180885 | -420.448242 | -420.437732 | -420.436788 | -420.484806 | 37.142 | CC(C)CN=CNC=O | CC(C)CN=CNC=O | true | CCCCCCC(C)C | 128.175 | 37.3967 | 0.4167 | 2 | 1 | |
51,319 | 3.74017 | 1.12351 | 0.89201 | 2.3923 | 74.32 | -0.2412 | -0.0205 | 0.2206 | 1,257.6388 | 0.137789 | -455.177792 | -455.169775 | -455.168831 | -455.210833 | 29.595 | O=CNC1=NCCOC1 | O=CNC1=NCCOC1 | true | CCCC1CCCCC1 | C1=NCCOC1 | 128.131 | 32.3207 | -0.8389 | 3 | 1 |
10,539 | 2.94846 | 1.40305 | 1.06801 | 1.6257 | 74.28 | -0.2602 | 0.026 | 0.2862 | 1,156.5092 | 0.150988 | -347.753387 | -347.744404 | -347.74346 | -347.787172 | 32.665 | CCCC1(CO1)C#C | C#CC1(CCC)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 110.156 | 32.424 | 1.1887 | 1 | 0 |
122,756 | 5.14912 | 0.54877 | 0.50259 | 3.5399 | 84.82 | -0.2493 | -0.0382 | 0.2111 | 2,158.0444 | 0.16999 | -399.353103 | -399.342308 | -399.341363 | -399.390928 | 36.945 | CCCCNC(=N)C#N | CCCCNC(=N)C#N | true | CCCCCC(C)CC | 125.175 | 36.2504 | 0.87695 | 2 | 2 | |
117,233 | 2.41208 | 1.10515 | 0.89564 | 1.4339 | 78.18 | -0.2609 | 0.0119 | 0.2728 | 1,402.849 | 0.16886 | -440.276894 | -440.266896 | -440.265952 | -440.312625 | 35.579 | CCOC(=N)C1OC1C | CCOC(=N)C1OC1C | true | CCCC(C)C1CC1C | C1CO1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
36,101 | 3.71711 | 1.1541 | 1.04916 | 2.9962 | 77.6 | -0.2031 | 0.0423 | 0.2454 | 1,170.2399 | 0.134715 | -380.717046 | -380.709067 | -380.708122 | -380.749883 | 31.277 | C#CCC12NC1C1NC21 | C#CCC12NC1C1NC12 | false | CCCC12CC1C1CC12 | N1C2C1C1NC21 | 120.155 | 33.8164 | -0.9257 | 2 | 2 |
90,541 | 4.23948 | 1.0696 | 0.98375 | 2.1998 | 78.54 | -0.2192 | 0.0319 | 0.251 | 1,224.261 | 0.146851 | -401.85672 | -401.848281 | -401.847337 | -401.890496 | 32.258 | OC1CN2C(CC12)C#C | C#CC1CC2C(O)CN12 | false | CCC1CC2C(C)CC12 | C1CN2CCC12 | 123.155 | 33.7388 | -0.563 | 2 | 1 |
58,075 | 1.81951 | 1.45746 | 1.26811 | 0.948 | 82.93 | -0.2555 | 0.0267 | 0.2821 | 1,167.748 | 0.154333 | -385.821935 | -385.811338 | -385.810394 | -385.85662 | 39.842 | CC(O)C(C)(C#C)C#C | C#CC(C)(C#C)C(C)O | false | CCC(C)(CC)C(C)C | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
121,279 | 4.00273 | 0.89602 | 0.80592 | 1.416 | 78.67 | -0.25 | 0.0839 | 0.3339 | 1,465.8793 | 0.18332 | -424.214455 | -424.205597 | -424.204653 | -424.248471 | 33.381 | OCCC1OCC2CC12 | OCCC1OCC2CC21 | false | CCCC1CCC2CC12 | C1OCC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
5,853 | 2.86953 | 1.35045 | 1.19508 | 1.4242 | 81.11 | -0.259 | 0.0675 | 0.3265 | 1,195.0564 | 0.220411 | -351.419918 | -351.409218 | -351.408274 | -351.454588 | 40.213 | CCC(O)C(C)(C)C | CCC(O)C(C)(C)C | true | CCC(C)C(C)(C)C | 116.204 | 35.7528 | 1.8034 | 1 | 1 | |
131,406 | 6.05781 | 0.95408 | 0.87141 | 2.4019 | 66 | -0.2534 | -0.0215 | 0.2318 | 1,259.3682 | 0.101042 | -473.79064 | -473.78322 | -473.782276 | -473.823292 | 27.326 | OC1=NOC(=C1)C1CO1 | Oc1cc(C2CO2)on1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CO2)on1 | 127.099 | 26.8608 | 0.4515 | 4 | 1 |
126,329 | 1.97279 | 1.75344 | 0.99322 | 6.2308 | 77.17 | -0.2622 | -0.0275 | 0.2347 | 1,165.7132 | 0.126377 | -396.974364 | -396.966077 | -396.965133 | -397.008001 | 29.962 | CCC1=CNN=C1C#N | CCc1c[nH]nc1C#N | false | CCC1CCCC1CC | c1cn[nH]c1 | 121.143 | 32.6807 | 0.84378 | 2 | 1 |
119,125 | 2.35908 | 1.22743 | 0.91492 | 3.517 | 80.33 | -0.2393 | -0.0068 | 0.2325 | 1,351.1729 | 0.179804 | -424.226925 | -424.216711 | -424.215767 | -424.262605 | 36.752 | COCC1(CC1)C(C)=O | COCC1(C(C)=O)CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
12,179 | 3.68358 | 1.53999 | 1.19722 | 1.9779 | 60.61 | -0.2595 | -0.0422 | 0.2173 | 953.7233 | 0.104668 | -419.684371 | -419.676415 | -419.675471 | -419.717304 | 27.755 | OC1C(CC1=O)C=O | O=CC1CC(=O)C1O | false | CCC1CC(C)C1C | O=C1CCC1 | 114.1 | 25.1848 | -0.8648 | 3 | 1 |
39,437 | 2.40148 | 1.91116 | 1.32129 | 1.4148 | 81.94 | -0.2398 | 0.0896 | 0.3294 | 1,034.9731 | 0.185091 | -387.070783 | -387.063341 | -387.062397 | -387.102309 | 30.824 | C1C2OCCC3CCC123 | C1CC2CCC23CC3O1 | false | C1CC2CCC23CC3C1 | C1CC2CCC23CC3O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
41,381 | 2.55474 | 1.89069 | 1.77928 | 0.653 | 66.06 | -0.2538 | 0.0363 | 0.29 | 875.0681 | 0.137315 | -458.89972 | -458.892897 | -458.891953 | -458.930737 | 27.208 | C1OC23COC12COC3 | C1OCC23COC12CO3 | false | C1CC23CCC2(C1)CC3 | C1OCC23COC12CO3 | 128.127 | 28.185 | -0.4454 | 3 | 0 |
103,201 | 3.05123 | 1.51475 | 1.27735 | 0.5251 | 73.36 | -0.2271 | 0.0667 | 0.2939 | 1,049.38 | 0.158215 | -422.952525 | -422.944394 | -422.94345 | -422.984948 | 32.26 | CCC1(O)C2C3OC1C23 | CCC1(O)C2OC3C2C31 | false | CCC1(C)C2CC3C2C31 | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
109,053 | 3.41376 | 1.20834 | 1.06999 | 1.7147 | 80.76 | -0.2268 | 0.0239 | 0.2507 | 1,221.8968 | 0.172294 | -403.15903 | -403.150566 | -403.149622 | -403.192476 | 32.07 | CCC1=NC2CC2CO1 | CCC1=NC2CC2CO1 | true | CCC1CCC2CC2C1 | C1=NC2CC2CO1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
41,271 | 3.48337 | 1.88163 | 1.50261 | 2.0877 | 74.15 | -0.212 | 0.0714 | 0.2834 | 893.9481 | 0.150264 | -401.848256 | -401.842027 | -401.841083 | -401.878479 | 26.468 | C1OC23CN4CC(C12)C34 | C1OC23CN4CC(C12)C43 | false | C1C2CC34CCC3C1C24 | C1OC23CN4CC(C12)C43 | 123.155 | 31.024 | -0.3008 | 2 | 0 |
44,207 | 3.7165 | 1.20028 | 1.14099 | 2.7113 | 77.27 | -0.2409 | -0.0235 | 0.2174 | 1,132.3417 | 0.147783 | -401.908565 | -401.900929 | -401.899985 | -401.940895 | 29.777 | O=C1CN2C1C21CCC1 | O=C1CN2C1C21CCC1 | true | CC1CC2C1C21CCC1 | O=C1CN2C1C21CCC1 | 123.155 | 32.083 | 0.176 | 2 | 0 |
93,087 | 2.36192 | 1.50109 | 1.0811 | 2.1337 | 82.96 | -0.2396 | 0.0149 | 0.2545 | 1,194.4533 | 0.170774 | -403.158266 | -403.149126 | -403.148181 | -403.192618 | 33.853 | CC1OC=NCC(C)=C1 | CC1=CC(C)OC=NC1 | false | CC1CCCCC(C)C1 | C1=CCOC=NC1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
56,718 | 2.02566 | 1.41082 | 1.25101 | 0.2282 | 76.51 | -0.2556 | 0.0156 | 0.2712 | 1,116.7724 | 0.120947 | -400.636107 | -400.626703 | -400.625759 | -400.670283 | 34.909 | OC(C#C)C1(CN1)C#C | C#CC(O)C1(C#C)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 121.139 | 34.4065 | -1.0443 | 2 | 2 |
91,101 | 3.07554 | 1.65445 | 1.32234 | 0.525 | 87.54 | -0.2195 | 0.0006 | 0.2201 | 1,043.9893 | 0.185276 | -349.923892 | -349.916595 | -349.915651 | -349.955071 | 30.723 | CC1CC2C3CC=C1C23 | CC1CC2C3CC=C1C32 | false | CC1CC2C3CCC1C32 | C1=C2CCC3C(C1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
60,600 | 3.77514 | 1.01005 | 0.88081 | 1.0491 | 71.44 | -0.2436 | 0.069 | 0.3126 | 1,339.0986 | 0.1588 | -460.112815 | -460.104046 | -460.103102 | -460.147192 | 31.969 | OC(C1CO1)C1CCO1 | OC(C1CCO1)C1CO1 | false | CC(C1CCC1)C1CC1 | C1CC(CC2CO2)O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
88,949 | 2.85333 | 0.91901 | 0.86324 | 1.1921 | 93.55 | -0.2206 | 0.0792 | 0.2998 | 1,562.5252 | 0.238 | -369.596508 | -369.585429 | -369.584485 | -369.632259 | 42.079 | CC1CN1CC(C)(C)C | CC1CN1CC(C)(C)C | true | CC1CC1CC(C)(C)C | C1CN1 | 127.231 | 40.49 | 1.7366 | 1 | 0 |
28,247 | 5.09708 | 1.33266 | 1.07189 | 1.7431 | 61.42 | -0.1785 | 0.0143 | 0.1928 | 1,029.7151 | 0.090958 | -489.860334 | -489.853356 | -489.852412 | -489.891622 | 26.338 | NC1=NC2=C(OCO2)O1 | Nc1nc2c(o1)OCO2 | false | CC1CC2CCCC2C1 | c1nc2c(o1)OCO2 | 128.087 | 27.0384 | -0.0145 | 5 | 1 |
98,249 | 2.57075 | 1.24055 | 0.92782 | 4.9594 | 66.07 | -0.2383 | -0.0093 | 0.229 | 1,257.4882 | 0.134901 | -492.340142 | -492.330019 | -492.329075 | -492.375901 | 35.22 | COC(=O)C(N)C(N)=O | COC(=O)C(N)C(N)=O | true | CCC(C)C(C)C(C)C | 132.119 | 29.1858 | -2.028 | 4 | 2 | |
123,755 | 4.71106 | 1.09209 | 0.98049 | 3.321 | 74.62 | -0.2334 | 0.0174 | 0.2508 | 1,205.9274 | 0.139111 | -418.007134 | -417.999638 | -417.998694 | -418.040208 | 27.68 | C1CC(O1)C1=CC=NN1 | c1cc(C2CCO2)[nH]n1 | false | C1CCC(C2CCC2)C1 | c1cc(C2CCO2)[nH]n1 | 124.143 | 31.8977 | 0.8711 | 2 | 1 |
76,917 | 2.52715 | 1.21522 | 1.11633 | 1.5104 | 86.38 | -0.2511 | 0.0804 | 0.3315 | 1,271.4883 | 0.203778 | -388.262295 | -388.252147 | -388.251203 | -388.296775 | 38.168 | CC1C(C2CO2)C1(C)C | CC1C(C2CO2)C1(C)C | true | CC1C(C2CC2)C1(C)C | C1CC1C1CO1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
60,664 | 2.99565 | 0.97526 | 0.81423 | 7.2138 | 75.39 | -0.2407 | 0.0084 | 0.2491 | 1,434.5452 | 0.157512 | -456.402162 | -456.391922 | -456.390978 | -456.437719 | 36.78 | CC([NH+]=C(C)N)C([O-])=O | CC(N)=[NH+]C(C)C(=O)[O-] | false | CC(C)CC(C)C(C)C | 130.147 | 30.3001 | -3.4175 | 2 | 2 | |
118,227 | 3.52743 | 0.61795 | 0.60295 | 0.8909 | 93.99 | -0.2504 | 0.0805 | 0.3308 | 2,063.5956 | 0.249135 | -390.696302 | -390.684166 | -390.683222 | -390.734247 | 43.463 | COCC(C)CC(C)C | COCC(C)CC(C)C | true | CCCC(C)CC(C)C | 130.231 | 40.495 | 2.315 | 1 | 0 | |
68,494 | 3.08155 | 1.32846 | 1.1309 | 1.4882 | 74.26 | -0.2597 | -0.0114 | 0.2484 | 1,085.843 | 0.123847 | -400.735341 | -400.727226 | -400.726281 | -400.768011 | 30.206 | CC12CC(C1C#N)C2=O | CC12CC(C1=O)C2C#N | false | CCC1C2CC1(C)C2C | O=C1C2CC1C2 | 121.139 | 30.324 | 0.73508 | 2 | 0 |
54,651 | 3.92891 | 1.08272 | 0.86518 | 2.1786 | 69.83 | -0.2317 | -0.044 | 0.1877 | 1,250.8086 | 0.113459 | -454.024987 | -454.016932 | -454.015987 | -454.05786 | 30.287 | NC(=O)C1=CCC(=O)N1 | NC(=O)C1=CCC(=O)N1 | true | CC1CCC(C(C)C)C1 | O=C1CC=CN1 | 126.115 | 30.0371 | -1.1245 | 2 | 2 |
7,499 | 3.67384 | 1.28026 | 1.15117 | 2.0683 | 71.59 | -0.2433 | 0.0769 | 0.3202 | 1,135.0772 | 0.175463 | -386.108489 | -386.099345 | -386.098401 | -386.142701 | 32.343 | COCC1(C)COC1 | COCC1(C)COC1 | true | CCCC1(C)CCC1 | C1COC1 | 116.16 | 30.802 | 0.6693 | 2 | 0 |
104,167 | 3.06509 | 1.01178 | 0.97506 | 1.4221 | 88.73 | -0.2382 | 0.0794 | 0.3176 | 1,428.5076 | 0.228012 | -389.518346 | -389.507993 | -389.507049 | -389.553648 | 39.293 | CCC1(C)CC(C)CO1 | CCC1(C)CC(C)CO1 | true | CCC1(C)CCC(C)C1 | C1CCOC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
48,425 | 2.39369 | 1.4674 | 1.19433 | 3.5547 | 73.72 | -0.2544 | -0.0358 | 0.2186 | 1,086.2958 | 0.134296 | -421.853111 | -421.844549 | -421.843604 | -421.887335 | 30.745 | O=CC1(CC=CC1)C=O | O=CC1(C=O)CC=CC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 124.139 | 32.935 | 0.7206 | 2 | 0 |
131,373 | 3.49407 | 1.64266 | 1.11737 | 1.6047 | 70.01 | -0.192 | 0.0175 | 0.2095 | 992.9208 | 0.104187 | -432.89425 | -432.886821 | -432.885876 | -432.92664 | 27.874 | OC1=NNC2=C1NC=C2 | Oc1n[nH]c2cc[nH]c12 | false | CC1CCC2CCCC12 | c1cc2[nH]ncc2[nH]1 | 123.115 | 32.1092 | 0.5966 | 2 | 3 |
68,978 | 3.5088 | 1.0435 | 0.94479 | 3.4765 | 76.71 | -0.2449 | 0.0275 | 0.2724 | 1,274.4325 | 0.146507 | -401.926925 | -401.918125 | -401.917181 | -401.960902 | 32.439 | CC12CC1(CC#N)CO2 | CC12CC1(CC#N)CO2 | true | CCCC12CCC1(C)C2 | C1OC2CC12 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
64,912 | 2.24894 | 1.44745 | 1.0539 | 3.6666 | 76.81 | -0.2457 | -0.0226 | 0.2231 | 1,162.6189 | 0.131256 | -421.786095 | -421.776272 | -421.775328 | -421.820448 | 35.986 | CC1(CC1(O)C#C)C=O | C#CC1(O)CC1(C)C=O | false | CCC1(C)CC1(C)CC | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
69,958 | 2.37784 | 1.78186 | 1.32886 | 0.3173 | 88.72 | -0.2246 | 0.0874 | 0.312 | 1,092.9442 | 0.205922 | -351.115252 | -351.106665 | -351.105721 | -351.147505 | 35.289 | CC12CC1C1CCC21C | CC12CCC1C1CC12C | false | CC12CCC1C1CC12C | C1CC2C1C1CC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
38,929 | 2.76253 | 2.0367 | 1.4663 | 1.8089 | 73.31 | -0.2455 | 0.0695 | 0.315 | 927.2191 | 0.162388 | -422.995788 | -422.989086 | -422.988142 | -423.026869 | 27.695 | C1C2CC3OCOC1C23 | C1OC2CC3CC(O1)C32 | false | C1CC2CC3CC(C1)C23 | C1OC2CC3CC(O1)C32 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
105,947 | 4.08702 | 1.3681 | 1.29531 | 2.3088 | 74.53 | -0.2281 | 0.0697 | 0.2979 | 1,023.5657 | 0.149351 | -401.852592 | -401.84551 | -401.844566 | -401.884333 | 28.346 | OCC12C3C1C1CC3N21 | OCC12C3C4CC(C31)N42 | false | CCC12C3C4CC3C1C42 | C1C2C3C4C1N2C34 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
28,666 | 5.81511 | 1.01594 | 0.86484 | 0.4696 | 83.31 | -0.226 | -0.0301 | 0.1958 | 1,242.452 | 0.102309 | -399.591513 | -399.58418 | -399.583236 | -399.623239 | 28.46 | OC1=NC=C(C=C1)C#C | C#Cc1ccc(O)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 119.123 | 33.8368 | 0.7685 | 2 | 1 |
19,250 | 3.16453 | 2.00052 | 1.54983 | 1.6839 | 68.02 | -0.2348 | -0.0262 | 0.2086 | 863.1733 | 0.141269 | -363.821916 | -363.814151 | -363.813206 | -363.854595 | 28.4 | CC1C(C=O)C2CN12 | CC1C(C=O)C2CN12 | true | CCC1C(C)C2CC12 | C1CN2CC12 | 111.144 | 29.51 | -0.1122 | 2 | 0 |
112,570 | 3.59415 | 0.90641 | 0.87235 | 1.2897 | 88.01 | -0.2423 | 0.0213 | 0.2636 | 1,490.3511 | 0.204596 | -388.311968 | -388.302013 | -388.301068 | -388.34667 | 38.121 | CCC1CC(C)(O)C=C1 | CCC1C=CC(C)(O)C1 | false | CCC1CCC(C)(C)C1 | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
127,899 | 2.65453 | 1.63264 | 1.01772 | 3.7056 | 74.08 | -0.2419 | -0.0804 | 0.1615 | 1,092.7593 | 0.099208 | -466.095096 | -466.086687 | -466.085743 | -466.128369 | 30.349 | CN=C1N=NON=C1N | CN=c1nnonc1N | false | CCC1CCCCC1C | N=c1cnonn1 | 127.107 | 27.9924 | -1.4227 | 6 | 1 |
58,843 | 3.03298 | 1.26045 | 1.1767 | 2.2055 | 78.86 | -0.2272 | 0.0072 | 0.2344 | 1,155.1835 | 0.171108 | -403.132736 | -403.123953 | -403.123009 | -403.166131 | 33.867 | CC(O)C12CC=CC1N2 | CC(O)C12CC=CC1N2 | true | CC(C)C12CCCC1C2 | C1=CC2NC2C1 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
65,225 | 2.65649 | 1.41723 | 1.09626 | 2.3994 | 79.44 | -0.2634 | 0.0256 | 0.2889 | 1,166.455 | 0.171007 | -403.138419 | -403.129677 | -403.128733 | -403.171912 | 33.322 | CC1(CC1)C1COC1=N | CC1(C2COC2=N)CC1 | false | CC1CCC1C1(C)CC1 | N=C1OCC1C1CC1 | 125.171 | 34.5097 | 1.41017 | 2 | 1 |
48,498 | 3.61893 | 1.58596 | 1.38036 | 4.0528 | 69.21 | -0.2476 | -0.024 | 0.2236 | 921.3594 | 0.112919 | -420.548776 | -420.54238 | -420.541436 | -420.579784 | 25.331 | O=CC12C3C1C1C3OC21 | O=CC12C3OC4C3C1C42 | false | CCC12C3CC4C3C1C42 | O1C2C3C1C1C2C31 | 122.123 | 27.628 | -0.1715 | 2 | 0 |
45,543 | 4.39268 | 1.2586 | 1.02157 | 5.952 | 77.19 | -0.2142 | 0.0008 | 0.215 | 1,126.4728 | 0.14013 | -418.063948 | -418.056834 | -418.05589 | -418.095356 | 28.414 | O=C1NC2CCNC2=C1 | O=C1C=C2NCCC2N1 | false | CC1CC2CCCC2C1 | O=C1C=C2NCCC2N1 | 124.143 | 32.6334 | -0.638 | 2 | 2 |
67,863 | 2.52262 | 1.69936 | 1.42038 | 4.1157 | 72.93 | -0.2508 | -0.0075 | 0.2433 | 985.3848 | 0.136657 | -421.8733 | -421.865645 | -421.8647 | -421.905297 | 29.366 | CC12C=CCC1OC2=O | CC12C=CCC1OC2=O | true | CC1CC2CCCC12C | O=C1OC2CC=CC12 | 124.139 | 31.744 | 0.878 | 2 | 0 |
75,378 | 2.83218 | 1.51378 | 1.03453 | 0.3162 | 93.49 | -0.2016 | -0.005 | 0.1966 | 1,199.7052 | 0.184776 | -349.992538 | -349.984524 | -349.98358 | -350.0248 | 31.915 | CC1=CCC2CCC=C12 | CC1=CCC2CCC=C12 | true | CC1CCC2CCCC12 | C1=CC2=CCCC2C1 | 120.195 | 39.181 | 2.6728 | 0 | 0 |
15,209 | 2.56021 | 1.98475 | 1.53918 | 5.5536 | 63.26 | -0.2655 | -0.0123 | 0.2532 | 853.3305 | 0.095993 | -357.645459 | -357.637664 | -357.636719 | -357.677794 | 27.477 | NC1C(C#N)C1C#N | N#CC1C(N)C1C#N | false | CCC1C(C)C1CC | C1CC1 | 107.116 | 26.1814 | -0.39314 | 3 | 1 |
125,897 | 4.45027 | 1.21042 | 0.98872 | 4.451 | 74.93 | -0.2465 | -0.0351 | 0.2114 | 1,170.0762 | 0.136801 | -417.998969 | -417.991272 | -417.990328 | -418.031187 | 29.189 | CC1CC2=C(C1)N=NO2 | CC1Cc2nnoc2C1 | false | CC1CC2CCCC2C1 | C1Cc2nnoc2C1 | 124.143 | 30.87 | 0.8043 | 3 | 0 |
51,707 | 5.0638 | 0.80261 | 0.72159 | 1.804 | 73.17 | -0.2438 | -0.0336 | 0.2102 | 1,495.358 | 0.147811 | -439.142843 | -439.134022 | -439.133078 | -439.177795 | 31.464 | O=CCC1CNC(=O)C1 | O=CCC1CNC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CCCN1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
30,090 | 2.54671 | 1.84241 | 1.07632 | 6.2412 | 67.53 | -0.2322 | -0.0558 | 0.1765 | 1,035.782 | 0.101002 | -473.882315 | -473.874398 | -473.873454 | -473.915427 | 28.351 | CN1C=COC(=O)C1=O | Cn1ccoc(=O)c1=O | false | CC1CCCC(C)C1C | O=c1[nH]ccoc1=O | 127.099 | 30.219 | -0.6615 | 4 | 0 |
21,825 | 6.11848 | 1.49006 | 1.19824 | 0.7562 | 58.3 | -0.2358 | -0.0095 | 0.2264 | 902.5544 | 0.086425 | -410.864265 | -410.857834 | -410.85689 | -410.895268 | 23.147 | O=CNC1=CNN=N1 | O=CNc1c[nH]nn1 | false | CCCC1CCCC1 | c1c[nH]nn1 | 112.092 | 26.0694 | -0.627 | 3 | 2 |
120,232 | 2.98179 | 1.03151 | 0.85873 | 3.5242 | 79.9 | -0.2338 | -0.0181 | 0.2157 | 1,414.8334 | 0.170174 | -403.122398 | -403.113287 | -403.112343 | -403.156963 | 33.562 | CCCC1C2NC2C1=O | CCCC1C(=O)C2NC12 | false | CCCC1C(C)C2CC12 | O=C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
40,695 | 3.61719 | 0.96132 | 0.88757 | 1.765 | 83.43 | -0.2512 | 0.0903 | 0.3415 | 1,412.0606 | 0.182371 | -387.041106 | -387.032303 | -387.031359 | -387.075412 | 33.391 | C1CC1C1OC1C1CC1 | C1CC1C1OC1C1CC1 | true | C1CC1C1CC1C1CC1 | C1CC1C1OC1C1CC1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
105,103 | 2.72149 | 1.16343 | 1.00813 | 1.5744 | 81.86 | -0.2395 | 0.0728 | 0.3122 | 1,310.5982 | 0.194534 | -404.303259 | -404.293899 | -404.292955 | -404.338098 | 34.811 | CCC1(CN1)C1CCO1 | CCC1(C2CCO2)CN1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CN2)O1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
31,069 | 2.23724 | 1.45812 | 0.89764 | 2.6039 | 81.82 | -0.1788 | 0.036 | 0.2147 | 1,318.147 | 0.15842 | -419.256008 | -419.245977 | -419.245033 | -419.291881 | 34.799 | COC1=C(C)NC(C)=N1 | COc1nc(C)[nH]c1C | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 126.159 | 34.6137 | 1.03514 | 2 | 1 |
107,515 | 1.97547 | 1.64882 | 1.08481 | 2.2009 | 85.25 | -0.2259 | 0.0512 | 0.2771 | 1,196.3393 | 0.16979 | -365.939263 | -365.930075 | -365.929131 | -365.973219 | 34.959 | CCC12NC1CC2C#C | C#CC1CC2NC12CC | false | CCC1CC2CC12CC | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
71,572 | 3.24889 | 1.47506 | 1.45655 | 1.6355 | 78.34 | -0.227 | 0.0792 | 0.3063 | 1,026.3184 | 0.171465 | -403.110681 | -403.102889 | -403.101945 | -403.142293 | 31.912 | CC12CC3(C)OC1C3N2 | CC12CC3(C)OC1C3N2 | true | CC12CC3C1CC3(C)C2 | C1C2NC3C1OC23 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
99,148 | 4.01532 | 0.86312 | 0.75444 | 2.4698 | 70.18 | -0.2459 | 0.0535 | 0.2993 | 1,511.7036 | 0.145278 | -476.235221 | -476.225 | -476.224056 | -476.272597 | 34.979 | CNC(=O)OC1CC1O | CNC(=O)OC1CC1O | true | CCC(C)CC1CC1C | C1CC1 | 131.131 | 29.9525 | -0.5244 | 3 | 2 |
16,594 | 2.52045 | 2.16775 | 1.98422 | 2.6774 | 66.73 | -0.2354 | 0.0583 | 0.2936 | 827.6985 | 0.153924 | -384.904884 | -384.897134 | -384.89619 | -384.936291 | 30.444 | CC1C2C(O)C2C1O | CC1C(O)C2C(O)C12 | false | CC1C(C)C2C(C)C12 | C1CC2CC12 | 114.144 | 28.1576 | -0.3961 | 2 | 2 |
44,318 | 3.45311 | 1.94633 | 1.47153 | 4.8138 | 64.84 | -0.2481 | 0.0008 | 0.2489 | 840.0681 | 0.102035 | -436.580603 | -436.574673 | -436.573729 | -436.610667 | 24.704 | O=C1NC2C3C4OC13C24 | O=C1NC2C3C4OC13C24 | true | CC1CC2C3C4CC13C24 | O=C1NC2C3C4OC13C24 | 123.111 | 26.5147 | -1.118 | 2 | 1 |
15,402 | 4.59898 | 1.13182 | 1.0116 | 2.854 | 66.63 | -0.2652 | 0.0033 | 0.2685 | 1,138.6831 | 0.130304 | -379.893637 | -379.88546 | -379.884516 | -379.926887 | 29.144 | OCCN1CC1C#N | N#CC1CN1CCO | false | CCCC1CC1CC | C1CN1 | 112.132 | 28.0598 | -0.81352 | 3 | 1 |
26,304 | 3.51366 | 1.06777 | 0.98083 | 2.8143 | 68.3 | -0.225 | 0.0102 | 0.2352 | 1,238.2715 | 0.123314 | -475.038324 | -475.029782 | -475.028837 | -475.071969 | 31.403 | CC(O)C1=COC(=N)O1 | CC(O)c1coc(=N)o1 | false | CC1CCC(C(C)C)C1 | N=c1occo1 | 129.115 | 27.4625 | 0.40537 | 4 | 2 |
81,882 | 3.11096 | 1.33582 | 1.02774 | 2.1997 | 64.56 | -0.2464 | -0.0616 | 0.1849 | 1,093.9641 | 0.099519 | -473.789123 | -473.781094 | -473.78015 | -473.822076 | 29.014 | OC1C2NC2(C=O)C1=O | O=CC12NC1C(O)C2=O | false | CCC12CC1C(C)C2C | O=C1CC2NC12 | 127.099 | 26.7325 | -2.1605 | 4 | 2 |
81,141 | 2.44642 | 1.67668 | 1.2319 | 1.9581 | 81.87 | -0.2351 | 0.0327 | 0.2678 | 1,074.0841 | 0.158947 | -385.834366 | -385.826213 | -385.825268 | -385.866622 | 32.575 | CC1C2CC1(OC2)C#C | C#CC12CC(CO1)C2C | false | CCC12CCC(C1)C2C | C1OC2CC1C2 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
25,237 | 3.35367 | 1.6731 | 1.12452 | 7.5848 | 68.93 | -0.2375 | -0.002 | 0.2355 | 989.2376 | 0.104994 | -432.932708 | -432.925885 | -432.92494 | -432.964118 | 25.828 | O=C1NCC2=C1N=CN2 | O=C1NCc2[nH]cnc21 | false | CC1CCC2CCCC12 | O=C1NCc2[nH]cnc21 | 123.115 | 29.7579 | -0.3469 | 2 | 2 |
23,480 | 3.49333 | 1.39085 | 1.20586 | 1.1957 | 79.37 | -0.2356 | 0.0107 | 0.2463 | 1,060.4193 | 0.149093 | -401.863798 | -401.856588 | -401.855643 | -401.895355 | 29.176 | ON=C1C2CC3CC1C23 | ON=C1C2CC3CC1C32 | false | CCC1C2CC3CC1C32 | N=C1C2CC3CC1C32 | 123.155 | 32.4155 | 1.1024 | 2 | 1 |
55,816 | 3.63809 | 1.01955 | 0.92875 | 3.093 | 79.1 | -0.2336 | -0.0115 | 0.2221 | 1,316.2246 | 0.170284 | -403.117611 | -403.108699 | -403.107755 | -403.152107 | 33.069 | CC(=O)CC1C2CCN12 | CC(=O)CC1C2CCN21 | false | CC(C)CC1C2CCC21 | C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
33,999 | 3.36652 | 1.41202 | 1.19265 | 3.2184 | 70.54 | -0.2689 | 0.0012 | 0.2701 | 1,023.7235 | 0.114136 | -416.81089 | -416.803558 | -416.802613 | -416.84296 | 27.602 | N#CC12CC1CN=CO2 | N#CC12CC1CN=CO2 | true | CCC12CCCCC1C2 | C1=NCC2CC2O1 | 122.127 | 30.895 | 0.32718 | 3 | 0 |
106,248 | 2.56792 | 1.27687 | 1.0511 | 4.0184 | 80.06 | -0.2407 | 0.0117 | 0.2524 | 1,240.4336 | 0.170128 | -403.156123 | -403.146912 | -403.145967 | -403.190062 | 34.596 | CCC12NC(=O)C1C2C | CCC12NC(=O)C1C2C | true | CCC12CC(C)C1C2C | O=C1NC2CC12 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
44,885 | 2.98961 | 1.58163 | 1.37441 | 4.802 | 72.63 | -0.2351 | 0.0177 | 0.2528 | 978.0438 | 0.138415 | -417.980777 | -417.973797 | -417.972853 | -418.011959 | 28.411 | O=C1NC2CC1C21CN1 | O=C1NC2CC1C21CN1 | true | CC1CC2CC1C21CC1 | O=C1NC2CC1C21CN1 | 124.143 | 30.7714 | -1.1533 | 2 | 2 |
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