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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
38,189 | 4.29615 | 1.021 | 0.92069 | 2.0909 | 74.43 | -0.2435 | 0.0736 | 0.317 | 1,279.489 | 0.159615 | -422.956026 | -422.948035 | -422.947091 | -422.989967 | 29.569 | C1OCC1C1CC2OC12 | C1OCC1C1CC2OC21 | false | C1CC(C2CC3CC32)C1 | C1OCC1C1CC2OC21 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
51,589 | 6.01979 | 0.62684 | 0.60617 | 2.2937 | 74.93 | -0.2562 | -0.0336 | 0.2226 | 1,750.5643 | 0.134683 | -418.000837 | -417.99146 | -417.990516 | -418.037 | 32.152 | O=CCC1NC1CC#N | N#CCC1NC1CC=O | false | CCCC1CC1CCC | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
88,574 | 3.58509 | 1.08335 | 0.98027 | 2.0532 | 78.21 | -0.2369 | 0.0187 | 0.2556 | 1,282.841 | 0.160591 | -419.199557 | -419.190912 | -419.189967 | -419.233954 | 31.301 | CC1NC1C1=NCCO1 | CC1NC1C1=NCCO1 | true | CC1CC1C1CCCC1 | C1COC(C2CN2)=N1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
56,413 | 3.94935 | 0.65346 | 0.57952 | 3.4184 | 83.48 | -0.2691 | 0.0108 | 0.2799 | 1,834.2318 | 0.121342 | -363.560298 | -363.550204 | -363.549259 | -363.59814 | 34.801 | CC(C#C)C#CCC#N | C#CC(C)C#CCC#N | false | CCCCCC(C)CC | 117.151 | 36.003 | 1.17278 | 1 | 0 | |
28,671 | 5.97665 | 1.04674 | 0.89074 | 4.9262 | 72.84 | -0.2692 | -0.077 | 0.1922 | 1,172.5111 | 0.079957 | -431.735325 | -431.728502 | -431.727557 | -431.766824 | 25.357 | OC1=NC=C(N=C1)C#N | N#Cc1cnc(O)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 121.099 | 28.4118 | 0.05388 | 4 | 1 |
65,445 | 3.81431 | 0.81984 | 0.76388 | 3.0894 | 75.23 | -0.2628 | -0.0393 | 0.2236 | 1,477.7861 | 0.132983 | -417.993044 | -417.983514 | -417.98257 | -418.028313 | 33.344 | CC1(CN1CC=O)C#N | CC1(C#N)CN1CC=O | false | CCCC1CC1(C)CC | C1CN1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
68,101 | 3.2712 | 1.27142 | 1.07189 | 5.4192 | 76.34 | -0.2619 | -0.0122 | 0.2496 | 1,132.1741 | 0.123858 | -400.739673 | -400.731481 | -400.730537 | -400.772381 | 30.473 | CC12CC(C1)(C#N)C2=O | CC12CC(C#N)(C1)C2=O | false | CCC12CC(C)(C1)C2C | O=C1C2CC1C2 | 121.139 | 30.394 | 0.87918 | 2 | 0 |
27,269 | 3.10865 | 1.49033 | 1.03351 | 0.7142 | 78.92 | -0.1749 | 0.0576 | 0.2325 | 1,131.125 | 0.150411 | -401.991756 | -401.983858 | -401.982914 | -402.023841 | 30.902 | OC1=C2CCCC2=CN1 | Oc1[nH]cc2c1CCC2 | false | CC1CCC2CCCC12 | c1[nH]cc2c1CCC2 | 123.155 | 34.4825 | 1.209 | 1 | 2 |
64,824 | 2.4973 | 1.4011 | 1.07015 | 2.5288 | 69.21 | -0.2484 | -0.0886 | 0.1598 | 1,149.5163 | 0.132255 | -458.959862 | -458.950502 | -458.949558 | -458.99465 | 33.116 | CC1(CC(=O)C=O)CO1 | CC1(CC(=O)C=O)CO1 | true | CCC(C)CC1(C)CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
110,237 | 1.94585 | 1.61322 | 1.05756 | 2.6695 | 80.96 | -0.2266 | -0.0175 | 0.2092 | 1,223.2785 | 0.168867 | -403.128982 | -403.119695 | -403.118751 | -403.163359 | 34.693 | CCN1C2C(=O)CC12C | CCN1C2C(=O)CC21C | false | CCC1C2C(C)CC12C | O=C1CC2NC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
36,693 | 4.67863 | 0.7915 | 0.74762 | 4.3973 | 79.65 | -0.2449 | 0.0385 | 0.2834 | 1,517.1928 | 0.160251 | -382.040358 | -382.031855 | -382.03091 | -382.074393 | 31.538 | N#CCCC1CC2CN12 | N#CCCC1CC2CN12 | true | CCCCC1CC2CC12 | C1CN2CC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
113,265 | 3.86208 | 0.78524 | 0.72927 | 4.2399 | 80.83 | -0.2665 | 0.0077 | 0.2742 | 1,626.2684 | 0.179481 | -424.244604 | -424.234311 | -424.233367 | -424.280179 | 37.013 | CCC1CC1(C)OC=O | CCC1CC1(C)OC=O | true | CCCC1(C)CC1CC | C1CC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
5,520 | 2.94394 | 1.81574 | 1.22674 | 1.6904 | 79.08 | -0.1895 | 0.0508 | 0.2403 | 1,038.4708 | 0.166038 | -327.977758 | -327.969081 | -327.968137 | -328.011558 | 31.686 | CCC1=C(C)C=CN1 | CCc1[nH]ccc1C | false | CCC1CCCC1C | c1cc[nH]c1 | 109.172 | 34.9077 | 1.88552 | 0 | 1 |
43,103 | 2.60249 | 2.10376 | 1.58602 | 3.4146 | 71.77 | -0.2377 | -0.0056 | 0.2321 | 882.4682 | 0.139191 | -417.964181 | -417.957598 | -417.956654 | -417.995281 | 26.322 | N=C1C2OCC3CN1C23 | N=C1C2OCC3CN1C32 | false | CC1C2CCC3CC1C32 | N=C1C2OCC3CN1C32 | 124.143 | 31.4507 | -0.32353 | 2 | 1 |
25,607 | 7.43971 | 0.74428 | 0.67945 | 2.702 | 64.5 | -0.2302 | -0.0353 | 0.1949 | 1,516.7307 | 0.099668 | -473.840965 | -473.832768 | -473.831823 | -473.876058 | 27.642 | O=CCOC1=COC=N1 | O=CCOc1cocn1 | false | CCCCC1CCCC1 | c1cocn1 | 127.099 | 28.062 | 0.2523 | 4 | 0 |
6,419 | 3.01121 | 1.08959 | 0.98188 | 1.0119 | 82.46 | -0.248 | 0.0798 | 0.3279 | 1,378.8761 | 0.220478 | -351.41154 | -351.400683 | -351.399739 | -351.447931 | 38.804 | COC(C)CC(C)C | COC(C)CC(C)C | true | CCC(C)CC(C)C | 116.204 | 35.926 | 2.0674 | 1 | 0 | |
27,648 | 2.97657 | 1.29608 | 0.9132 | 5.4269 | 76.08 | -0.2507 | -0.0319 | 0.2188 | 1,226.6232 | 0.112266 | -416.877712 | -416.869113 | -416.868169 | -416.911325 | 30.15 | CC1=NC(C#N)=C(C)O1 | Cc1nc(C#N)c(C)o1 | false | CCC1CC(C)CC1C | c1cocn1 | 122.127 | 30.692 | 1.16312 | 3 | 0 |
46,930 | 3.47176 | 1.42334 | 1.10623 | 3.866 | 61.2 | -0.2863 | 0.0269 | 0.3132 | 1,033.6249 | 0.113341 | -494.899835 | -494.892527 | -494.891583 | -494.932208 | 27.102 | O=C1OCC2OC2CO1 | O=C1OCC2OC2CO1 | true | CC1CCC2CC2CC1 | O=C1OCC2OC2CO1 | 130.099 | 25.961 | -0.0794 | 4 | 0 |
35,182 | 3.30639 | 1.19548 | 1.093 | 1.1956 | 86.67 | -0.2283 | 0.0519 | 0.2803 | 1,183.5377 | 0.158568 | -348.676116 | -348.667926 | -348.666982 | -348.708734 | 32.632 | C#CC1CC11CC2CC12 | C#CC1CC12CC1CC12 | false | CCC1CC12CC1CC12 | C1C2CC3(CC3)C12 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
26,996 | 2.92289 | 1.20993 | 0.95107 | 3.3615 | 71.75 | -0.2521 | -0.0128 | 0.2393 | 1,208.9505 | 0.113098 | -416.86046 | -416.852175 | -416.851231 | -416.894479 | 29.064 | CC1=C(CC#N)OC=N1 | Cc1ncoc1CC#N | false | CCCC1CCCC1C | c1cocn1 | 122.127 | 30.557 | 1.0491 | 3 | 0 |
64,377 | 2.1018 | 1.83755 | 1.35833 | 2.9488 | 73.96 | -0.243 | 0.0572 | 0.3002 | 1,040.7641 | 0.170749 | -440.259401 | -440.250458 | -440.249514 | -440.292747 | 34.248 | CC1(O)COCC11CN1 | CC1(O)COCC12CN2 | false | CC1(C)CCCC12CC2 | C1CC2(CN2)CO1 | 129.159 | 32.1765 | -0.8904 | 3 | 2 |
16,700 | 3.32253 | 1.85385 | 1.59383 | 1.2352 | 74.29 | -0.2559 | 0.0834 | 0.3392 | 910.5109 | 0.179002 | -348.994633 | -348.987231 | -348.986287 | -349.025716 | 29.93 | CC1C2CC1C(O)C2 | CC1C2CC(O)C1C2 | false | CC1CC2CC1C2C | C1CC2CC1C2 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
92,090 | 2.60416 | 1.54032 | 1.26516 | 1.2989 | 73.84 | -0.2179 | 0.06 | 0.2779 | 1,065.1844 | 0.172714 | -440.258146 | -440.249906 | -440.248962 | -440.290468 | 32.862 | OC1CC2CN2CC1O | OC1CC2CN2CC1O | true | CC1CC2CC2CC1C | C1CCN2CC2C1 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
70,048 | 3.69062 | 1.11592 | 0.95216 | 2.2778 | 81.96 | -0.2419 | -0.0642 | 0.1777 | 1,245.161 | 0.147776 | -401.956098 | -401.947918 | -401.946973 | -401.988805 | 31.197 | CC12CC(C=O)=CC1N2 | CC12CC(C=O)=CC1N2 | true | CCC1CC2CC2(C)C1 | C1=CC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
63,635 | 2.86709 | 1.11481 | 1.03516 | 1.1727 | 79.69 | -0.2438 | 0.067 | 0.3109 | 1,279.5074 | 0.179932 | -424.192052 | -424.182341 | -424.181396 | -424.226246 | 37.811 | CC1(O)CC1C1(O)CC1 | CC1(O)CC1C1(O)CC1 | true | CC1(C)CC1C1(C)CC1 | C1CC1C1CC1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
56,030 | 3.856 | 0.84214 | 0.77376 | 3.2964 | 82.16 | -0.2429 | 0.0356 | 0.2785 | 1,549.7885 | 0.194881 | -404.408654 | -404.398454 | -404.39751 | -404.447159 | 35.796 | NC(=O)CC1CCCC1 | NC(=O)CC1CCCC1 | true | CC(C)CC1CCCC1 | C1CCCC1 | 127.187 | 35.7694 | 1.052 | 1 | 1 |
95,449 | 2.89499 | 1.22214 | 1.00951 | 1.7115 | 85.68 | -0.2329 | 0.0103 | 0.2432 | 1,262.4361 | 0.183121 | -387.085699 | -387.076941 | -387.075997 | -387.119308 | 33.262 | CC1CCC=C1C1CO1 | CC1CCC=C1C1CO1 | true | CC1CCCC1C1CC1 | C1=C(C2CO2)CCC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
123,133 | 4.21104 | 0.52746 | 0.48575 | 2.3067 | 87.37 | -0.2594 | 0.0784 | 0.3378 | 2,337.4139 | 0.226451 | -426.624221 | -426.61252 | -426.611576 | -426.662859 | 41.237 | CC(C)CCOCCO | CC(C)CCOCCO | true | CCCCCCC(C)C | 132.203 | 37.3598 | 1.0414 | 2 | 1 | |
33,558 | 2.24014 | 1.6063 | 1.21221 | 3.34 | 77.29 | -0.249 | -0.0139 | 0.2351 | 1,060.0485 | 0.112176 | -379.633221 | -379.624931 | -379.623987 | -379.666144 | 30.917 | C#CC1(NCC=C1)C#N | C#CC1(C#N)C=CCN1 | false | CCC1(CC)CCCC1 | C1=CCNC1 | 118.139 | 34.3197 | 0.04138 | 2 | 1 |
52,378 | 5.12638 | 0.60167 | 0.55549 | 3.6282 | 70.9 | -0.2806 | -0.0734 | 0.2071 | 1,849.7868 | 0.108583 | -457.758528 | -457.748806 | -457.747862 | -457.795385 | 32.363 | O=COCCC(=O)C#C | C#CC(=O)CCOC=O | false | CCCCCC(C)CC | 126.111 | 30.473 | -0.2482 | 3 | 0 | |
85,236 | 2.6992 | 1.5947 | 1.14932 | 3.86 | 72.43 | -0.2402 | 0.0133 | 0.2534 | 1,094.7527 | 0.147213 | -439.121176 | -439.112555 | -439.111611 | -439.154131 | 32.517 | CC1NC(=O)C2(C)OC12 | CC1NC(=O)C2(C)OC12 | true | CC1CC(C)C2(C)CC12 | O=C1NCC2OC12 | 127.143 | 30.8827 | -0.3378 | 2 | 1 |
75,890 | 2.38857 | 1.56473 | 1.2017 | 2.6903 | 66.9 | -0.2457 | 0.0056 | 0.2513 | 1,071.2731 | 0.147373 | -476.260966 | -476.251888 | -476.250944 | -476.294379 | 34.087 | CC1(O)COC(=O)C1N | CC1(O)COC(=O)C1N | true | CC1CCC(C)(C)C1C | O=C1CCCO1 | 131.131 | 29.5582 | -1.3785 | 4 | 2 |
127,803 | 3.02228 | 1.45652 | 1.155 | 5.7406 | 68.37 | -0.2499 | -0.0088 | 0.2411 | 1,049.928 | 0.113381 | -450.112785 | -450.10467 | -450.103726 | -450.146121 | 28.556 | CN1N=NC=C1OC=N | Cn1nncc1OC=N | false | CCCC1CCCC1C | c1c[nH]nn1 | 126.119 | 30.4147 | -0.19903 | 5 | 1 |
8,193 | 2.74545 | 2.22772 | 1.65831 | 2.1411 | 68.23 | -0.2274 | 0.0705 | 0.2979 | 865.3664 | 0.151558 | -384.899684 | -384.891351 | -384.890407 | -384.931572 | 31.847 | CC1(O)C2COC12C | CC1(O)C2COC21C | false | CC1(C)C2CCC21C | C1OC2CC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
29,292 | 5.58379 | 0.99212 | 0.89747 | 2.1808 | 73.84 | -0.201 | 0.0018 | 0.2028 | 1,274.9784 | 0.126546 | -434.068194 | -434.060316 | -434.059372 | -434.100964 | 29.562 | NC1=COC(=N1)C1CN1 | Nc1coc(C2CN2)n1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CN2)n1 | 125.131 | 31.6591 | -0.0989 | 4 | 2 |
70,297 | 3.51129 | 1.29688 | 1.17434 | 2.7631 | 78.42 | -0.2397 | 0.0827 | 0.3224 | 1,129.9075 | 0.171712 | -403.12603 | -403.117978 | -403.117034 | -403.158226 | 32.141 | CC12CC3(CO3)CC1N2 | CC12CC3(CO3)CC1N2 | true | CC12CC1CC1(CC1)C2 | C1OC12CC1NC1C2 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
122,475 | 3.07964 | 0.79763 | 0.68248 | 0.5706 | 83.06 | -0.2325 | 0.031 | 0.2635 | 1,672.5375 | 0.168311 | -403.062732 | -403.052594 | -403.05165 | -403.09888 | 36.074 | COCCN1CC1C#C | C#CC1CN1CCOC | false | CCCCC1CC1CC | C1CN1 | 125.171 | 36.07 | -0.0498 | 2 | 0 |
58,802 | 3.46182 | 1.04437 | 0.98401 | 2.2546 | 78.09 | -0.2464 | 0.0775 | 0.3239 | 1,315.2241 | 0.180708 | -424.1974 | -424.187963 | -424.187019 | -424.231642 | 35.871 | CC(C)C12CC(O)C1O2 | CC(C)C12CC(O)C1O2 | true | CC1CC2(C(C)C)CC12 | C1CC2OC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
104,495 | 2.83567 | 1.33911 | 1.08875 | 3.5571 | 76.82 | -0.2535 | -0.0287 | 0.2248 | 1,153.4745 | 0.159373 | -423.002151 | -422.993749 | -422.992805 | -423.035145 | 32.16 | OCC1(C=O)C2CCC12 | O=CC1(CO)C2CCC21 | false | CCC1(CC)C2CCC21 | C1CC2CC12 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
84,507 | 3.07006 | 1.85465 | 1.49579 | 2.6306 | 72.86 | -0.2396 | -0.0174 | 0.2223 | 904.1244 | 0.137437 | -421.735507 | -421.728924 | -421.72798 | -421.766042 | 27.862 | OC1C=CC23CC(O2)C13 | OC1C=CC23CC(O2)C13 | true | CC1CCC23CC(C2)C13 | C1=CC23CC(O2)C3C1 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
127,128 | 4.01918 | 1.11854 | 0.88868 | 1.1264 | 71.96 | -0.1901 | 0.0464 | 0.2365 | 1,274.085 | 0.136995 | -451.350459 | -451.341441 | -451.340496 | -451.384223 | 32.441 | CN(C)C1=NNC(O)=N1 | CN(C)c1n[nH]c(O)n1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 128.135 | 32.3745 | -0.4237 | 4 | 2 |
83,347 | 2.21289 | 1.97635 | 1.58831 | 1.8069 | 74.52 | -0.2344 | -0.0044 | 0.2299 | 952.6489 | 0.160359 | -423.022562 | -423.014897 | -423.013953 | -423.053983 | 31.463 | CC12COC(C=C1)C2O | CC12C=CC(OC1)C2O | false | CC1C2CCC1(C)CC2 | C1=CC2CC1CO2 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
28,108 | 5.15776 | 1.27208 | 1.02692 | 2.158 | 80.49 | -0.1782 | 0.0213 | 0.1995 | 1,125.121 | 0.126598 | -400.796823 | -400.789441 | -400.788497 | -400.828442 | 28.729 | CC1=CC2=C(O1)C=CN2 | Cc1cc2[nH]ccc2o1 | false | CC1CC2CCCC2C1 | c1cc2occc2[nH]1 | 121.139 | 35.3017 | 2.06932 | 1 | 1 |
67,872 | 2.67924 | 1.69988 | 1.3941 | 1.9108 | 71.09 | -0.2584 | -0.008 | 0.2504 | 964.57 | 0.124901 | -437.892019 | -437.884426 | -437.883482 | -437.923953 | 29.272 | OC12C=CCC1OC2=N | N=C1OC2CC=CC12O | false | CC1CC2CCCC12C | N=C1OC2CC=CC12 | 125.127 | 31.3065 | 0.05347 | 3 | 2 |
122,410 | 5.03301 | 0.61621 | 0.58137 | 4.8009 | 72.91 | -0.2711 | 0.0121 | 0.2832 | 1,866.9826 | 0.158071 | -460.188701 | -460.179188 | -460.178244 | -460.224406 | 33.55 | OCCCC1CC(=O)O1 | O=C1CC(CCCO)O1 | false | CCCCC1CC(C)C1 | O=C1CCO1 | 130.143 | 30.8168 | 0.0744 | 3 | 1 |
93,696 | 3.11325 | 1.17617 | 1.09066 | 0.0778 | 82.16 | -0.2301 | 0.0879 | 0.318 | 1,268.5898 | 0.204816 | -425.442399 | -425.432828 | -425.431884 | -425.475893 | 37.383 | CC1COC(C)(C)CO1 | CC1COC(C)(C)CO1 | true | CC1CCC(C)(C)CC1 | C1COCCO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
42,157 | 3.84909 | 1.12561 | 0.90024 | 5.8862 | 71.01 | -0.2724 | -0.109 | 0.1634 | 1,216.0947 | 0.100095 | -432.848451 | -432.839951 | -432.839007 | -432.882421 | 29.585 | N=C(C(=O)C#N)N1CC1 | N#CC(=O)C(=N)N1CC1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 123.115 | 29.9197 | -0.62805 | 3 | 1 |
23,239 | 2.91892 | 1.40318 | 1.11294 | 0.9298 | 68.96 | -0.251 | -0.0261 | 0.2249 | 1,082.8519 | 0.123337 | -474.92382 | -474.915527 | -474.914583 | -474.957307 | 30.506 | ON=C1C(O)C2COC12 | ON=C1C(O)C2COC12 | true | CCC1C(C)C2CCC12 | N=C1CC2COC12 | 129.115 | 28.4583 | -0.7939 | 4 | 2 |
95,526 | 2.16389 | 1.54533 | 1.119 | 0.7155 | 89.55 | -0.2424 | 0.0198 | 0.2622 | 1,190.4806 | 0.182836 | -349.944096 | -349.935139 | -349.934195 | -349.977331 | 35.073 | CC1CCC=CC1C#C | C#CC1C=CCCC1C | false | CCC1CCCCC1C | C1=CCCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
48,391 | 2.32184 | 1.72352 | 1.2419 | 3.4687 | 70.16 | -0.2721 | -0.0671 | 0.205 | 1,007.3853 | 0.11176 | -416.768992 | -416.761028 | -416.760084 | -416.80178 | 29.164 | O=CC1(CC2CN12)C#N | N#CC1(C=O)CC2CN21 | false | CCC1(CC)CC2CC21 | C1CN2CC12 | 122.127 | 29.519 | -0.46442 | 3 | 0 |
53,235 | 3.80518 | 0.84948 | 0.78361 | 3.171 | 81.14 | -0.2456 | 0.0384 | 0.2841 | 1,515.6194 | 0.157515 | -422.990487 | -422.980627 | -422.979683 | -423.026316 | 35.574 | CC#CC1CC(O)C1O | CC#CC1CC(O)C1O | true | CCCC1CC(C)C1C | C1CCC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
118,153 | 2.30388 | 1.06586 | 0.84666 | 2.911 | 82.4 | -0.2353 | 0.0737 | 0.3091 | 1,488.9186 | 0.204003 | -425.401261 | -425.390822 | -425.389877 | -425.437894 | 37.015 | CCOC(C)C1COC1 | CCOC(C)C1COC1 | true | CCCC(C)C1CCC1 | C1COC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
117,609 | 2.2616 | 1.20857 | 1.04182 | 3.1081 | 78.64 | -0.2649 | 0.0105 | 0.2754 | 1,257.0165 | 0.143995 | -401.911367 | -401.900859 | -401.899914 | -401.947036 | 36.88 | COCC(C)(C#C)C#N | C#CC(C)(C#N)COC | false | CCCC(C)(CC)CC | 123.155 | 34.429 | 0.79588 | 2 | 0 | |
70,488 | 2.68225 | 1.53106 | 1.18641 | 4.1487 | 72.39 | -0.2369 | 0.0159 | 0.2528 | 1,068.2494 | 0.147971 | -439.080246 | -439.071999 | -439.071055 | -439.113135 | 31.734 | OC12CC1CC2NC=O | O=CNC1CC2CC21O | false | CCCC1CC2CC12C | C1CC2CC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
75,049 | 2.45917 | 1.4492 | 1.04729 | 1.4715 | 88.83 | -0.2204 | -0.0208 | 0.1996 | 1,215.4201 | 0.183884 | -387.091278 | -387.082699 | -387.081755 | -387.124122 | 33.543 | CC1=CC=CCOCC1 | CC1=CC=CCOCC1 | true | CC1CCCCCCC1 | C1=CCCOCC=C1 | 124.183 | 38.333 | 1.9092 | 1 | 0 |
93,262 | 1.96228 | 1.76583 | 1.39959 | 3.9036 | 75.69 | -0.254 | 0.0337 | 0.2877 | 1,063.5478 | 0.170329 | -440.309457 | -440.300145 | -440.299201 | -440.342966 | 35.389 | CC1(C)C(O)COC1=N | CC1(C)C(=N)OCC1O | false | CC1CCC(C)C1(C)C | N=C1CCCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
22,936 | 2.77767 | 1.52298 | 1.11261 | 1.0173 | 76.26 | -0.2272 | -0.0409 | 0.1863 | 1,072.8374 | 0.123755 | -437.836311 | -437.828257 | -437.827313 | -437.868645 | 31.164 | ON=C1C=CC2CC12O | ON=C1C=CC2CC12O | true | CCC1CCC2CC12C | N=C1C=CC2CC12 | 125.127 | 31.4183 | 0.1374 | 3 | 2 |
1,038 | 7.79662 | 2.1608 | 1.70977 | 3.0669 | 53.52 | -0.2156 | 0.0162 | 0.2318 | 695.4697 | 0.090007 | -360.518768 | -360.512366 | -360.511421 | -360.549979 | 22.015 | CN=C1OC=CO1 | CN=c1occo1 | false | CCC1CCCC1 | N=c1occo1 | 99.089 | 22.461 | 0.4031 | 3 | 0 |
49,617 | 3.07611 | 1.22611 | 1.05073 | 3.4667 | 81.1 | -0.234 | -0.0164 | 0.2175 | 1,191.2295 | 0.158958 | -385.851764 | -385.843694 | -385.84275 | -385.884521 | 31.389 | O=CC1C2CC3(CC3)C12 | O=CC1C2CC3(CC3)C12 | true | CCC1C2CC3(CC3)C12 | C1C2CC3(CC3)C12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
43,701 | 7.25244 | 0.63404 | 0.60837 | 1.698 | 74.92 | -0.2514 | -0.0375 | 0.2139 | 1,723.6715 | 0.134652 | -418.008353 | -417.999475 | -417.998531 | -418.043057 | 31.418 | O=C1CN(CCC#N)C1 | N#CCCN1CC(=O)C1 | false | CCCCC1CC(C)C1 | O=C1CNC1 | 124.143 | 31.677 | -0.21522 | 3 | 0 |
130,369 | 5.7205 | 1.01286 | 0.86304 | 5.7919 | 75.74 | -0.2321 | -0.0689 | 0.1632 | 1,238.4996 | 0.090459 | -445.096688 | -445.088996 | -445.088051 | -445.129589 | 26.983 | NC=NC1=NC=NN=N1 | NC=Nc1ncnnn1 | false | CCCC1CCCCC1 | c1ncnnn1 | 124.107 | 29.9614 | -1.1149 | 5 | 1 |
28,325 | 4.57099 | 1.18568 | 0.96434 | 1.8405 | 84.7 | -0.1663 | 0.0574 | 0.2236 | 1,225.5203 | 0.163072 | -382.114592 | -382.106652 | -382.105708 | -382.146839 | 31.079 | NC1=CN2CCCC2=C1 | Nc1cc2n(c1)CCC2 | false | CC1CC2CCCC2C1 | c1cc2n(c1)CCC2 | 122.171 | 37.1654 | 1.0165 | 2 | 1 |
73,375 | 2.53865 | 2.21919 | 1.62818 | 2.2476 | 73.53 | -0.239 | 0.0946 | 0.3336 | 900.5293 | 0.161365 | -423.023035 | -423.016196 | -423.015252 | -423.053766 | 28.78 | CC12OCC3C(CC13)O2 | CC12OCC3C(CC31)O2 | false | CC12CCC3C(CC31)C2 | C1OC2OC3CC2C13 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
109,980 | 2.13797 | 1.36753 | 0.95426 | 4.9739 | 80.52 | -0.2263 | 0.0216 | 0.248 | 1,288.4405 | 0.171068 | -399.307566 | -399.297869 | -399.296925 | -399.34235 | 35.292 | CNC1C(C)NC1C#N | CNC1C(C)NC1C#N | true | CCC1CC(C)C1CC | C1CNC1 | 125.175 | 34.8464 | -0.54172 | 3 | 2 |
70,706 | 2.32263 | 1.86418 | 1.22198 | 2.6202 | 71.84 | -0.2238 | -0.0296 | 0.1942 | 1,040.741 | 0.148345 | -439.087066 | -439.078884 | -439.07794 | -439.119683 | 31.256 | CC12OC1CNCC2=O | CC12OC1CNCC2=O | true | CC1CCCC2CC12C | O=C1CNCC2OC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
40,587 | 5.49249 | 0.99849 | 0.98233 | 1.7748 | 84.07 | -0.2284 | 0.0853 | 0.3137 | 1,281.9516 | 0.172261 | -365.893506 | -365.886155 | -365.885211 | -365.925645 | 29.53 | C1CC1C1C2C3CN2C13 | C1CC1C1C2C3CN2C31 | false | C1CC1C1C2C3CC2C31 | C1CC1C1C2C3CN2C31 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
123,690 | 4.09905 | 1.56949 | 1.23023 | 3.0077 | 66.44 | -0.2586 | -0.0175 | 0.2412 | 941.4869 | 0.103326 | -436.657522 | -436.651503 | -436.650558 | -436.687909 | 24.137 | C1C2OC2C2=CON=C12 | c1onc2c1C1OC1C2 | false | C1CC2CC3CC3C2C1 | c1onc2c1C1OC1C2 | 123.111 | 27.821 | 0.6706 | 3 | 0 |
16,009 | 4.22207 | 1.83381 | 1.48983 | 2.0102 | 69.99 | -0.2316 | 0.0262 | 0.2578 | 868.879 | 0.144458 | -363.866325 | -363.859583 | -363.858639 | -363.897117 | 26.548 | C1CC11CCOC=N1 | C1=NC2(CCO1)CC2 | false | C1CCC2(CC1)CC2 | C1=NC2(CCO1)CC2 | 111.144 | 31.026 | 0.9676 | 2 | 0 |
84,708 | 3.01877 | 1.68165 | 1.15626 | 2.8853 | 75.39 | -0.2062 | -0.0077 | 0.1985 | 1,036.5416 | 0.138293 | -418.016638 | -418.008999 | -418.008055 | -418.048917 | 28.889 | OC1C=CN2CCN=C12 | OC1C=CN2CCN=C12 | true | CC1CCC2CCCC12 | C1=CN2CCN=C2C1 | 124.143 | 34.1548 | -0.4113 | 3 | 1 |
75,887 | 2.32115 | 1.57433 | 1.19737 | 1.4758 | 70.61 | -0.252 | -0.0306 | 0.2214 | 1,089.0138 | 0.157456 | -460.197619 | -460.18848 | -460.187536 | -460.230974 | 35.14 | CC1(O)CCC(=O)C1O | CC1(O)CCC(=O)C1O | true | CC1CCC(C)(C)C1C | O=C1CCCC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
59,745 | 2.6684 | 1.33225 | 1.09951 | 3.5627 | 75.18 | -0.2458 | 0.0277 | 0.2735 | 1,185.471 | 0.172466 | -440.340358 | -440.331444 | -440.330499 | -440.373941 | 33.878 | CC(O)C1CCNC1=O | CC(O)C1CCNC1=O | true | CC(C)C1CCCC1C | O=C1CCCN1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
117,354 | 2.34157 | 0.94496 | 0.80993 | 2.9526 | 80.3 | -0.2335 | 0.0351 | 0.2686 | 1,566.6363 | 0.191904 | -441.516335 | -441.50525 | -441.504306 | -441.553906 | 38.903 | COCC(=O)NC(C)C | COCC(=O)NC(C)C | true | CCCC(C)CC(C)C | 131.175 | 35.1547 | 0.1574 | 2 | 1 | |
62,911 | 3.70138 | 1.10979 | 0.95041 | 3.2254 | 77.27 | -0.2359 | -0.0274 | 0.2085 | 1,263.7586 | 0.156636 | -422.964092 | -422.955244 | -422.9543 | -422.997457 | 33.487 | O=CC1C2OC1C2(C)C | CC1(C)C2OC1C2C=O | false | CCC1C2CC1C2(C)C | C1C2CC1O2 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
90,583 | 3.51591 | 1.31759 | 1.03479 | 3.6124 | 75.86 | -0.2378 | -0.0262 | 0.2117 | 1,148.4639 | 0.135244 | -421.807485 | -421.799575 | -421.798631 | -421.840056 | 29.97 | CC1OC2C1=CCC2=O | CC1OC2C(=O)CC=C12 | false | CC1CC2C(C)CCC12 | O=C1CC=C2COC12 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
93,093 | 2.18303 | 1.65192 | 0.98921 | 1.7943 | 77.36 | -0.2407 | 0.0183 | 0.259 | 1,220.7102 | 0.170648 | -440.301724 | -440.292728 | -440.291784 | -440.335397 | 33.687 | CC1CN=COC(C)O1 | CC1CN=COC(C)O1 | true | CC1CCCCC(C)C1 | C1=NCCOCO1 | 129.159 | 34.453 | 0.796 | 3 | 0 |
29,708 | 2.38707 | 1.53111 | 0.94935 | 0.9269 | 84.23 | -0.1684 | 0.0666 | 0.235 | 1,257.2309 | 0.169141 | -403.193701 | -403.183221 | -403.182276 | -403.229428 | 37.045 | CN1C(O)=CC(C)=C1C | Cc1cc(O)n(C)c1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 125.171 | 36.5518 | 1.34754 | 2 | 1 |
81,076 | 2.71707 | 1.46432 | 1.20408 | 2.6693 | 75.36 | -0.2556 | 0.0667 | 0.3223 | 1,088.4093 | 0.159405 | -422.946393 | -422.938396 | -422.937451 | -422.979077 | 31.242 | OC1C2CC1(C2)C1CO1 | OC1C2CC1(C1CO1)C2 | false | CC1C2CC1(C1CC1)C2 | C1OC1C12CC(C1)C2 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
37,656 | 2.79858 | 2.60296 | 2.25292 | 1.7251 | 74.72 | -0.2286 | 0.0878 | 0.3165 | 752.2637 | 0.153411 | -364.795144 | -364.790141 | -364.789197 | -364.824113 | 23.553 | C1C2C3C4C3N3C2C3C14 | C1C2C3C4C1C1C2N1C34 | false | C1C2C3C4C1C1C2C1C34 | C1C2C3C4C1C1C2N1C34 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
33,289 | 6.19885 | 0.70886 | 0.70886 | 5.5378 | 92.04 | -0.2792 | -0.0418 | 0.2373 | 1,577.1485 | 0.125884 | -363.554726 | -363.547151 | -363.546207 | -363.587455 | 28.721 | N#CC#CC12CC(C1)C2 | N#CC#CC12CC(C1)C2 | true | CCCCC12CC(C1)C2 | C1C2CC1C2 | 117.151 | 33.163 | 1.31348 | 1 | 0 |
76,325 | 2.01517 | 1.53538 | 1.1899 | 1.3305 | 78.73 | -0.234 | -0.0226 | 0.2114 | 1,181.6483 | 0.178873 | -424.24177 | -424.23108 | -424.230135 | -424.277375 | 38.567 | CC1C(O)C(C)(C)C1=O | CC1C(=O)C(C)(C)C1O | false | CC1C(C)C(C)(C)C1C | O=C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
16,020 | 3.9445 | 1.84909 | 1.51858 | 1.7535 | 67.39 | -0.2506 | 0.0887 | 0.3393 | 876.3726 | 0.155614 | -384.928682 | -384.921824 | -384.92088 | -384.959436 | 27.43 | C1CC11CCOCO1 | C1CC2(CC2)OCO1 | false | C1CCC2(CC1)CC2 | C1CC2(CC2)OCO1 | 114.144 | 28.486 | 0.9134 | 2 | 0 |
124,624 | 4.3497 | 0.89828 | 0.88791 | 1.6781 | 70.09 | -0.2725 | -0.0675 | 0.205 | 1,361.4298 | 0.121483 | -471.135588 | -471.126843 | -471.125899 | -471.170387 | 30.932 | CC(C)N=C1ON=NO1 | CC(C)N=c1onno1 | false | CC(C)CC1CCCC1 | N=c1onno1 | 129.119 | 27.263 | -0.0283 | 5 | 0 |
73,048 | 3.29289 | 1.03707 | 0.92556 | 4.0745 | 76.22 | -0.2647 | 0.0384 | 0.3032 | 1,283.7599 | 0.147432 | -401.928841 | -401.920206 | -401.919262 | -401.96267 | 32.393 | OC12CCC1C2CC#N | N#CCC1C2CCC12O | false | CCCC1C2CCC12C | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
39,991 | 4.18748 | 1.39002 | 1.2835 | 2.1034 | 71.24 | -0.2342 | 0.0815 | 0.3157 | 995.2214 | 0.136854 | -421.74079 | -421.734275 | -421.733331 | -421.771642 | 26.879 | C1OC11CC2C3OC2C13 | C1OC12CC1C3OC1C32 | false | C1C2C3CC4(CC4)C2C13 | C1OC12CC1C3OC1C32 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
6,074 | 5.21551 | 1.03465 | 0.87059 | 7.5305 | 61.15 | -0.2434 | 0.0213 | 0.2648 | 1,232.1423 | 0.119311 | -433.1682 | -433.159784 | -433.15884 | -433.201838 | 30.369 | NC(=[NH2+])NCC([O-])=O | NC(=[NH2+])NCC(=O)[O-] | false | CC(C)CCC(C)C | 117.108 | 24.1295 | -4.6003 | 2 | 3 | |
24,524 | 3.90653 | 1.71004 | 1.18939 | 3.6045 | 84.84 | -0.1991 | -0.0479 | 0.1512 | 965.7741 | 0.11824 | -379.748043 | -379.742066 | -379.741121 | -379.778149 | 24.854 | N1C=CC=C2C=CN=C12 | c1c[nH]c2nccc-2c1 | false | C1CCC2CCCC2C1 | c1c[nH]c2nccc-2c1 | 118.139 | 35.2097 | 1.5145 | 1 | 1 |
76,021 | 2.72129 | 1.20044 | 1.08615 | 2.4623 | 75.66 | -0.276 | -0.0252 | 0.2508 | 1,161.9277 | 0.122327 | -396.922255 | -396.912833 | -396.911888 | -396.956376 | 33.249 | CN1C(C#N)C1(C)C#N | CN1C(C#N)C1(C)C#N | true | CCC1C(C)C1(C)CC | C1CN1 | 121.143 | 31.182 | 0.10626 | 3 | 0 |
47,917 | 1.89418 | 1.67086 | 1.15149 | 2.7149 | 84.67 | -0.2332 | -0.009 | 0.2242 | 1,196.4904 | 0.208228 | -388.330206 | -388.321496 | -388.320552 | -388.363283 | 34.432 | O=C1CCCCCCC1 | O=C1CCCCCCC1 | true | CC1CCCCCCC1 | O=C1CCCCCCC1 | 126.199 | 37.326 | 2.2998 | 1 | 0 |
55,384 | 2.30818 | 1.6133 | 1.05716 | 4.9866 | 74.01 | -0.2321 | 0.0034 | 0.2354 | 1,139.671 | 0.148655 | -439.134365 | -439.125885 | -439.124941 | -439.167979 | 31.391 | CC1=CC[NH2+]C1C([O-])=O | CC1=CC[NH2+]C1C(=O)[O-] | false | CC(C)C1CCCC1C | C1=CC[NH2+]C1 | 127.143 | 29.3444 | -2.3718 | 2 | 1 |
6,316 | 3.40052 | 1.18322 | 0.99104 | 1.6016 | 69.04 | -0.2519 | -0.0234 | 0.2285 | 1,211.2662 | 0.149563 | -384.980682 | -384.970986 | -384.970042 | -385.016405 | 33.001 | CC(CC(C)=O)C=O | CC(=O)CC(C)C=O | false | CCC(C)CC(C)C | 114.144 | 30.526 | 0.8005 | 2 | 0 | |
21,130 | 7.01727 | 1.3043 | 1.1152 | 3.8557 | 66.63 | -0.2138 | 0.0102 | 0.224 | 1,053.1159 | 0.118099 | -395.979354 | -395.971112 | -395.970168 | -396.012609 | 28.536 | CN=C1NC(C)=NO1 | CN=c1[nH]c(C)no1 | false | CCC1CCC(C)C1 | N=c1[nH]cno1 | 113.12 | 27.0777 | -0.15838 | 3 | 1 |
14,666 | 4.83959 | 0.65667 | 0.60835 | 0.2777 | 85.14 | -0.2383 | 0.0493 | 0.2876 | 1,890.1908 | 0.150873 | -310.624232 | -310.613833 | -310.612889 | -310.665028 | 34.15 | CCC#CCC#CC | CC#CCC#CCC | false | CCCCCCCC | 106.168 | 36.134 | 1.8132 | 0 | 0 | |
89,637 | 4.70683 | 1.02501 | 0.96903 | 2.0202 | 79.5 | -0.2394 | 0.0757 | 0.315 | 1,294.2651 | 0.171041 | -403.088065 | -403.079582 | -403.078638 | -403.121233 | 32.519 | CC1CC2(OC12)C1CN1 | CC1CC2(C3CN3)OC12 | false | CC1CC2(C3CC3)CC12 | C1NC1C12CCC1O2 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
31,966 | 3.11487 | 1.07475 | 0.85854 | 2.614 | 80.96 | -0.1903 | 0.0253 | 0.2156 | 1,400.3041 | 0.159718 | -419.243036 | -419.23366 | -419.232716 | -419.278179 | 33.392 | CCC1=NC=C(NC)O1 | CCc1ncc(NC)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 126.159 | 35.4277 | 1.2787 | 3 | 1 |
61,301 | 4.08505 | 0.74549 | 0.70997 | 1.0414 | 85.56 | -0.2487 | 0.0533 | 0.302 | 1,665.6131 | 0.179315 | -387.036972 | -387.026777 | -387.025833 | -387.072981 | 37.498 | CC(CC#C)OC1CC1 | C#CCC(C)OC1CC1 | false | CCCC(C)CC1CC1 | C1CC1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
75,635 | 1.9484 | 1.82177 | 1.15006 | 3.8456 | 80.71 | -0.2256 | -0.0109 | 0.2147 | 1,154.5235 | 0.168562 | -403.140089 | -403.130365 | -403.129421 | -403.17419 | 35.936 | CC1C(=O)C2(C)NC12C | CC1C(=O)C2(C)NC12C | true | CC1C(C)C2(C)CC12C | O=C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
15,747 | 7.00039 | 1.0188 | 0.94467 | 2.2315 | 64.06 | -0.2642 | -0.0348 | 0.2294 | 1,181.0774 | 0.107169 | -415.863441 | -415.855671 | -415.854727 | -415.896491 | 26.914 | N=CNC(=O)C1CO1 | N=CNC(=O)C1CO1 | true | CCCC(C)C1CC1 | C1CO1 | 114.104 | 26.6664 | -0.89153 | 3 | 2 |
93,794 | 2.84199 | 1.24876 | 0.90948 | 3.69 | 83.87 | -0.2313 | 0.0348 | 0.2661 | 1,335.9378 | 0.195487 | -404.407918 | -404.398551 | -404.397607 | -404.44197 | 35.094 | CC1CCN(C)C(=O)C1 | CC1CCN(C)C(=O)C1 | true | CC1CCC(C)C(C)C1 | O=C1CCCCN1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
82,187 | 2.69162 | 1.63391 | 1.28012 | 1.6445 | 73.58 | -0.2418 | 0.0673 | 0.3092 | 1,028.4366 | 0.159639 | -422.992308 | -422.984324 | -422.98338 | -423.02422 | 32.579 | OC1C2CC2C2(O)CC12 | OC1C2CC2C2(O)CC12 | true | CC1C2CC2C2(C)CC12 | C1C2CC2C2CC12 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
122,164 | 3.08994 | 0.72839 | 0.66154 | 1.9814 | 83.02 | -0.2434 | 0.0744 | 0.3178 | 1,812.698 | 0.203004 | -425.411393 | -425.400513 | -425.399569 | -425.447651 | 40.107 | CCCCC1(O)CC1O | CCCCC1(O)CC1O | true | CCCCC1(C)CC1C | C1CC1 | 130.187 | 35.0986 | 0.6723 | 2 | 2 |
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