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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
132,626 | 3.19503 | 1.34399 | 0.94778 | 3.9215 | 74.02 | -0.197 | -0.01 | 0.187 | 1,147.9519 | 0.114186 | -458.15443 | -458.14661 | -458.145666 | -458.186317 | 30.743 | NC1=CN=C(F)C(N)=C1 | Nc1cnc(F)c(N)c1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 127.122 | 33.0198 | 0.3851 | 3 | 2 |
32,365 | 4.90173 | 1.01275 | 0.84375 | 6.6452 | 71.86 | -0.2287 | -0.053 | 0.1757 | 1,277.0723 | 0.114228 | -454.000231 | -453.992212 | -453.991268 | -454.03386 | 28.887 | OCC1=CNC(=O)N=C1 | O=c1ncc(CO)c[nH]1 | false | CCC1CCC(C)CC1 | O=c1nccc[nH]1 | 126.115 | 30.7805 | -0.7378 | 3 | 2 |
33,741 | 3.3735 | 1.5536 | 1.31966 | 4.8954 | 69.04 | -0.2586 | -0.0007 | 0.2579 | 948.703 | 0.114556 | -416.740255 | -416.733749 | -416.732804 | -416.7711 | 26.271 | N#CC12CC(N1)C1OC21 | N#CC12CC(N1)C1OC12 | false | CCC12CC(C1)C1CC12 | C1C2NC1C1OC21 | 122.127 | 28.5457 | -0.60832 | 3 | 1 |
53,712 | 5.44951 | 0.44403 | 0.42163 | 4.122 | 83.09 | -0.2526 | 0.0074 | 0.2599 | 2,506.6459 | 0.156091 | -423.028324 | -423.017344 | -423.0164 | -423.068306 | 35.793 | CC#CCCCOC=O | CC#CCCCOC=O | true | CCCCCCCCC | 126.155 | 34.7 | 0.9629 | 2 | 0 | |
53,491 | 3.59516 | 0.78772 | 0.75406 | 3.2304 | 80.98 | -0.2505 | -0.0287 | 0.2218 | 1,587.0011 | 0.153943 | -423.017223 | -423.005944 | -423.005 | -423.056191 | 38.379 | CC#CCC(C)(O)C=O | CC#CCC(C)(O)C=O | true | CCCCC(C)(C)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
10,044 | 3.26009 | 1.36195 | 1.0058 | 2.9014 | 67.83 | -0.2761 | 0.0081 | 0.2841 | 1,119.3498 | 0.115959 | -362.625466 | -362.616459 | -362.615515 | -362.659519 | 30.979 | COC(CC#C)C#N | C#CCC(C#N)OC | false | CCCC(CC)CC | 109.128 | 29.86 | 0.54828 | 2 | 0 | |
106,256 | 2.73192 | 1.31237 | 1.08106 | 3.1757 | 70.08 | -0.2419 | -0.0111 | 0.2308 | 1,149.2892 | 0.133346 | -458.930799 | -458.921889 | -458.920945 | -458.964648 | 32.657 | COC12CC(=O)C1C2O | COC12CC(=O)C1C2O | true | CCC12CC(C)C1C2C | O=C1CC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
128,761 | 3.19252 | 1.09548 | 0.84626 | 3.4015 | 75.84 | -0.2437 | -0.0066 | 0.2371 | 1,359.9398 | 0.146551 | -439.07234 | -439.063081 | -439.062137 | -439.107572 | 32.122 | COCC1=C(C)C=NO1 | COCc1oncc1C | false | CCCC1CCCC1C | c1cnoc1 | 127.143 | 31.953 | 1.12942 | 3 | 0 |
84,970 | 2.91755 | 1.41877 | 1.00005 | 5.3389 | 79.82 | -0.2294 | -0.0736 | 0.1557 | 1,165.1009 | 0.137496 | -418.05008 | -418.041872 | -418.040928 | -418.083374 | 30.928 | CC1NC(=N)C(=O)C=C1 | CC1C=CC(=O)C(=N)N1 | false | CC1CCC(C)C(C)C1 | N=C1NCC=CC1=O | 124.143 | 34.4714 | 0.08067 | 2 | 2 |
17,139 | 5.39813 | 1.15234 | 1.09556 | 1.4664 | 72.91 | -0.2216 | 0.084 | 0.3057 | 1,137.3818 | 0.165623 | -365.014178 | -365.006244 | -365.0053 | -365.046754 | 30.122 | OC1CN(C1)C1CC1 | OC1CN(C2CC2)C1 | false | CC1CC(C2CC2)C1 | C1CN(C2CC2)C1 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
26,675 | 2.24874 | 1.62669 | 0.95472 | 1.3123 | 74.29 | -0.1638 | 0.0499 | 0.2138 | 1,197.2429 | 0.135118 | -455.16271 | -455.15284 | -455.151896 | -455.197168 | 35.567 | CC1=C(N)C(O)=C(N)O1 | Cc1oc(N)c(O)c1N | false | CC1CC(C)C(C)C1C | c1ccoc1 | 128.131 | 33.9346 | 0.45802 | 4 | 3 |
66,165 | 3.63412 | 0.92892 | 0.87093 | 2.2207 | 75.82 | -0.251 | 0.0239 | 0.2748 | 1,378.988 | 0.170229 | -440.289297 | -440.279661 | -440.278717 | -440.324794 | 34.349 | CC1(CNC=O)COC1 | CC1(CNC=O)COC1 | true | CCCCC1(C)CCC1 | C1COC1 | 129.159 | 32.9927 | -0.2311 | 2 | 1 |
79,071 | 2.24478 | 1.99204 | 1.73091 | 0.3655 | 83.58 | -0.2036 | 0.013 | 0.2166 | 952.1648 | 0.171035 | -365.972563 | -365.964713 | -365.963769 | -366.004102 | 32.268 | CN1C2C3C=CC1(C)C23 | CN1C2C3C=CC1(C)C32 | false | CC1C2C3CCC1(C)C32 | C1=CC2C3NC1C23 | 121.183 | 36.076 | 0.8749 | 1 | 0 |
13,303 | 5.76742 | 1.27107 | 1.08603 | 4.2813 | 70.45 | -0.2254 | 0.0095 | 0.2348 | 1,048.8541 | 0.131435 | -342.787564 | -342.780124 | -342.77918 | -342.819813 | 26.913 | N#CCN1CC=CC1 | N#CCN1CC=CC1 | true | CCCC1CCCC1 | C1=CCNC1 | 108.144 | 31.193 | 0.38178 | 2 | 0 |
100,377 | 1.82609 | 1.37278 | 0.98069 | 4.1619 | 73.99 | -0.289 | -0.0121 | 0.2769 | 1,279.5394 | 0.144166 | -439.123508 | -439.113307 | -439.112363 | -439.158799 | 35.743 | CCC(C)(OC=O)C#N | CCC(C)(C#N)OC=O | false | CCCC(C)(CC)CC | 127.143 | 31.458 | 0.85168 | 3 | 0 | |
120,441 | 3.76537 | 0.73066 | 0.70756 | 0.1419 | 82.32 | -0.2521 | 0.0736 | 0.3256 | 1,692.5357 | 0.203606 | -425.414564 | -425.404062 | -425.403117 | -425.450328 | 39.159 | CC1(O)CC(CCO)C1 | CC1(O)CC(CCO)C1 | true | CCCC1CC(C)(C)C1 | C1CCC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
16,879 | 4.18786 | 1.85666 | 1.42006 | 2.3499 | 64.08 | -0.2298 | -0.0174 | 0.2124 | 861.2951 | 0.131433 | -383.742751 | -383.736066 | -383.735122 | -383.773685 | 26.045 | O=C1COC2CC2C1 | O=C1COC2CC2C1 | true | CC1CCC2CC2C1 | O=C1COC2CC2C1 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
41,744 | 3.32268 | 1.49379 | 1.37243 | 0.1648 | 88 | -0.2747 | 0.0842 | 0.3589 | 1,068.8548 | 0.211448 | -351.169227 | -351.162276 | -351.161332 | -351.200067 | 30.105 | C1CC2C3CCCC2C13 | C1CC2C3CCC2C3C1 | false | C1CC2C3CCC2C3C1 | C1CC2C3CCC2C3C1 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
88,817 | 2.8439 | 1.44188 | 1.05555 | 4.1473 | 74.12 | -0.2417 | 0.02 | 0.2617 | 1,141.078 | 0.148269 | -439.088264 | -439.080119 | -439.079175 | -439.121292 | 30.898 | OC1CC1N1CCC1=O | O=C1CCN1C1CC1O | false | CC1CCC1C1CC1C | O=C1CCN1C1CC1 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
31,113 | 3.54782 | 1.12315 | 0.87493 | 1.9593 | 67.81 | -0.1631 | 0.0577 | 0.2208 | 1,253.6561 | 0.12443 | -475.045498 | -475.036668 | -475.035724 | -475.078768 | 33.08 | OCC1=C(O)NC(O)=C1 | OCc1cc(O)[nH]c1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 129.115 | 30.0451 | -0.0818 | 3 | 4 |
33,309 | 7.18504 | 0.6449 | 0.59965 | 5.9754 | 98.84 | -0.2481 | -0.0666 | 0.1815 | 1,768.6989 | 0.125701 | -363.627094 | -363.618851 | -363.617907 | -363.660749 | 29.77 | N#CC#CC1=CCCC1 | N#CC#CC1=CCCC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 117.151 | 35.323 | 1.62368 | 1 | 0 |
90,292 | 2.91102 | 1.38006 | 1.2237 | 1.2375 | 85.29 | -0.2256 | 0.0101 | 0.2357 | 1,142.8635 | 0.182282 | -387.073104 | -387.064445 | -387.063501 | -387.106187 | 33.582 | CC1CC2=CC(C)OC12 | CC1C=C2CC(C)C2O1 | false | CC1CC2CC(C)C2C1 | C1=C2CCC2OC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
131,043 | 4.70129 | 1.14186 | 0.91872 | 4.3899 | 70.29 | -0.2411 | -0.0741 | 0.1671 | 1,156.2762 | 0.090961 | -448.954458 | -448.947215 | -448.946271 | -448.987175 | 25.621 | O=CNC1=CN=NC=N1 | O=CNc1cnncn1 | false | CCCC1CCCCC1 | c1cnncn1 | 124.103 | 29.5137 | -0.5601 | 4 | 1 |
20,417 | 6.27731 | 1.51682 | 1.29687 | 5.1698 | 64.18 | -0.2281 | 0.0062 | 0.2343 | 899.4067 | 0.10961 | -374.862572 | -374.856069 | -374.855125 | -374.893822 | 23.914 | C1CN1C1=CN=NN1 | c1nn[nH]c1N1CC1 | false | C1CCC(C2CC2)C1 | c1nn[nH]c1N1CC1 | 110.12 | 28.5957 | -0.3753 | 3 | 1 |
107,591 | 2.66236 | 1.55457 | 1.13017 | 1.628 | 75.53 | -0.1984 | -0.0148 | 0.1836 | 1,114.3713 | 0.160588 | -419.194206 | -419.185657 | -419.184713 | -419.227282 | 32.549 | CNC12CC1NCC2=O | CNC12CC1NCC2=O | true | CCC12CC1CCC2C | O=C1CNC2CC12 | 126.159 | 33.2054 | -1.1108 | 3 | 2 |
3,467 | 4.74845 | 2.37264 | 2.31129 | 0.1021 | 70.47 | -0.2802 | 0.0921 | 0.3723 | 707.7274 | 0.174535 | -273.779498 | -273.773264 | -273.772319 | -273.80906 | 25.517 | CC1C2CC1CC2 | CC1C2CCC1C2 | false | CC1C2CCC1C2 | C1CC2CC1C2 | 96.173 | 29.995 | 2.0524 | 0 | 0 |
48,072 | 2.84705 | 1.43158 | 1.11226 | 0.5787 | 69.77 | -0.2307 | -0.1051 | 0.1257 | 1,081.2505 | 0.123605 | -437.811672 | -437.803726 | -437.802782 | -437.845223 | 28.761 | O=CC(=O)C12CN(C1)C2 | O=CC(=O)C12CN(C1)C2 | true | CCC(C)C12CC(C1)C2 | C1C2CN1C2 | 125.127 | 29.944 | -0.93 | 3 | 0 |
75,766 | 2.48776 | 1.33292 | 1.16223 | 4.0929 | 66.58 | -0.2704 | -0.0215 | 0.2489 | 1,098.6027 | 0.111429 | -453.974433 | -453.965465 | -453.964521 | -454.008198 | 32.018 | CC1(OC(=O)C1N)C#N | CC1(C#N)OC(=O)C1N | false | CCC1(C)CC(C)C1C | O=C1CCO1 | 126.115 | 28.0854 | -0.84722 | 4 | 1 |
72,825 | 2.72037 | 1.58001 | 1.29692 | 4.2495 | 72.72 | -0.2551 | 0.0046 | 0.2597 | 1,036.8693 | 0.148589 | -439.082481 | -439.074495 | -439.073551 | -439.115222 | 30.141 | CC12COC1C(=N)OC2 | CC12COC(=N)C1OC2 | false | CC1CCC2(C)CCC12 | N=C1OCC2COC12 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
80,639 | 2.84678 | 1.59276 | 1.28511 | 5.8366 | 71.87 | -0.2565 | 0.033 | 0.2895 | 999.6553 | 0.138885 | -417.989736 | -417.98245 | -417.981506 | -418.021475 | 28.827 | OC1C2CC(N2)C1C#N | N#CC1C2CC(N2)C1O | false | CCC1C2CC(C2)C1C | C1CC2CC1N2 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
90,840 | 3.19774 | 1.89459 | 1.46101 | 1.7308 | 78.8 | -0.2111 | 0.0762 | 0.2873 | 935.9747 | 0.161074 | -381.934544 | -381.927705 | -381.926761 | -381.965401 | 28.443 | CN1CC2C3N4CC13C24 | CN1CC2C3N4CC31C24 | false | CC1CC2C3C4CC13C24 | C1NC23CN4C2C1C43 | 122.171 | 33.133 | -0.6332 | 2 | 0 |
95,459 | 2.80032 | 1.17133 | 0.93721 | 4.0063 | 85.18 | -0.2495 | 0.0041 | 0.2536 | 1,299.5695 | 0.171606 | -366.051134 | -366.042094 | -366.04115 | -366.085381 | 33.519 | CC1CCC=C1CC#N | CC1CCC=C1CC#N | true | CCCC1CCCC1C | C1=CCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
112,933 | 6.17888 | 0.59366 | 0.57104 | 0.1583 | 97.11 | -0.2358 | 0.0578 | 0.2937 | 2,052.4379 | 0.204339 | -351.132263 | -351.121539 | -351.120594 | -351.170058 | 38.056 | CCC1CC(C1)C#CC | CC#CC1CC(CC)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
78,544 | 2.4214 | 1.56159 | 1.25879 | 2.2265 | 83.98 | -0.1941 | 0.0721 | 0.2662 | 1,134.5025 | 0.180428 | -383.169343 | -383.160047 | -383.159102 | -383.202628 | 35.89 | CN1C2C3(C)NC3C12C | CN1C2C3(C)NC3C21C | false | CC1C2C3(C)CC3C12C | N1C2C1C1NC21 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
102,459 | 2.8034 | 0.88257 | 0.75465 | 1.8442 | 75.79 | -0.2425 | -0.0168 | 0.2257 | 1,576.5545 | 0.179857 | -461.37647 | -461.365528 | -461.364583 | -461.413514 | 38.384 | CCC(=O)C(CO)CO | CCC(=O)C(CO)CO | true | CCC(C)C(CC)CC | 132.159 | 32.9596 | -0.4337 | 3 | 2 | |
32,446 | 3.23974 | 1.2177 | 0.89503 | 2.48 | 76.94 | -0.1783 | 0.055 | 0.2333 | 1,292.2588 | 0.146018 | -439.10687 | -439.096786 | -439.095842 | -439.142051 | 35.485 | COC1=CNC(C)=C1O | COc1c[nH]c(C)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 127.143 | 33.7465 | 1.03732 | 2 | 2 |
122,409 | 5.28058 | 0.58888 | 0.55773 | 4.2759 | 77.25 | -0.2466 | 0.0373 | 0.2838 | 1,944.1246 | 0.170087 | -440.305247 | -440.29539 | -440.294446 | -440.341224 | 35.096 | OCCCC1CC(=O)N1 | O=C1CC(CCCO)N1 | false | CCCCC1CC(C)C1 | O=C1CCN1 | 129.159 | 32.8675 | -0.3526 | 2 | 2 |
93,810 | 2.99385 | 1.38003 | 1.01174 | 3.1773 | 64.89 | -0.2796 | -0.0027 | 0.2768 | 1,152.3405 | 0.135381 | -496.138185 | -496.129717 | -496.128773 | -496.171457 | 31.377 | CC1OCC(O)C(=O)O1 | CC1OCC(O)C(=O)O1 | true | CC1CCC(C)C(C)C1 | O=C1CCOCO1 | 132.115 | 27.5128 | -0.7333 | 4 | 1 |
112,076 | 1.98508 | 1.5763 | 0.96056 | 3.4739 | 78.33 | -0.2414 | -0.0141 | 0.2272 | 1,241.4339 | 0.158196 | -423.031279 | -423.022165 | -423.021221 | -423.066324 | 32.543 | COC1C=CCC1C=O | COC1C=CCC1C=O | true | CCC1CCCC1CC | C1=CCCC1 | 126.155 | 34.108 | 0.7764 | 2 | 0 |
21,540 | 3.72253 | 1.96892 | 1.28902 | 1.1074 | 61.59 | -0.2384 | -0.0511 | 0.1873 | 840.1996 | 0.074698 | -389.772759 | -389.766121 | -389.765177 | -389.803591 | 24.201 | NC1=C(NN=N1)C#N | N#Cc1[nH]nnc1N | false | CCC1CCCC1C | c1c[nH]nn1 | 109.092 | 25.5101 | -0.74142 | 4 | 2 |
63,622 | 2.6106 | 1.12268 | 1.07116 | 0.05 | 92.86 | -0.2383 | 0.0814 | 0.3197 | 1,350.9052 | 0.227289 | -352.339306 | -352.329007 | -352.328062 | -352.373975 | 40.176 | CC1(C)CC1C1(C)CC1 | CC1(C)CC1C1(C)CC1 | true | CC1(C)CC1C1(C)CC1 | C1CC1C1CC1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
107,968 | 2.65884 | 1.37277 | 1.32266 | 1.8392 | 86.57 | -0.2233 | 0.0909 | 0.3142 | 1,150.7641 | 0.193565 | -367.132463 | -367.123609 | -367.122664 | -367.165666 | 34.579 | CCC12CC3N1CC23C | CCC12CC3N1CC32C | false | CCC12CC3C1CC32C | C1C2C3CN2C13 | 123.199 | 36.24 | 1.243 | 1 | 0 |
87,429 | 3.5158 | 1.40144 | 1.33096 | 2.3327 | 71.72 | -0.2285 | 0.0671 | 0.2957 | 1,004.7572 | 0.135537 | -421.720095 | -421.712885 | -421.711941 | -421.751612 | 29.073 | OC1CC11C2C3OC1C23 | OC1CC12C1OC3C1C32 | false | CC1CC12C1CC3C1C32 | C1CC12C1OC3C1C32 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
100,368 | 2.16441 | 1.19933 | 1.08172 | 4.7847 | 71.93 | -0.2731 | 0.0053 | 0.2784 | 1,221.3889 | 0.13123 | -458.936736 | -458.926483 | -458.925539 | -458.972496 | 36.147 | CC(CO)(OC=O)C#C | C#CC(C)(CO)OC=O | false | CCCC(C)(CC)CC | 128.127 | 31.4728 | -0.4564 | 3 | 1 | |
18,221 | 4.05962 | 2.01673 | 1.56627 | 0.9592 | 61.28 | -0.247 | -0.0365 | 0.2105 | 788.7729 | 0.108012 | -378.702468 | -378.695922 | -378.694977 | -378.733597 | 24.016 | O=CC1N=CN2CC12 | O=CC1N=CN2CC12 | true | CCC1CCC2CC12 | C1=NCC2CN12 | 110.116 | 28.838 | -0.72 | 3 | 0 |
23,367 | 1.82593 | 1.45651 | 0.94785 | 0.6709 | 85.89 | -0.2323 | 0.0133 | 0.2455 | 1,344.1404 | 0.192451 | -404.299746 | -404.289556 | -404.288612 | -404.334801 | 38.288 | CC(C)C(=NO)C1CC1 | CC(C)C(=NO)C1CC1 | true | CCC(C(C)C)C1CC1 | C1CC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
14,447 | 3.31404 | 2.48559 | 2.00494 | 0.2579 | 75.93 | -0.217 | 0.0093 | 0.2263 | 768.6541 | 0.15525 | -310.621228 | -310.614857 | -310.613913 | -310.651127 | 26.773 | CC12CC3C1C=CC23 | CC12CC3C1C=CC32 | false | CC12CC3C1CCC32 | C1=CC2C3CC2C13 | 106.168 | 32.334 | 1.8284 | 0 | 0 |
19,886 | 4.00488 | 1.90165 | 1.57879 | 0.9897 | 73.97 | -0.2137 | 0.0418 | 0.2554 | 837.6115 | 0.130192 | -309.351509 | -309.344766 | -309.343822 | -309.38203 | 27.455 | C#CC1C2C3CC3C12 | C#CC1C2C3CC3C12 | true | CCC1C2C3CC3C12 | C1C2C1C1CC21 | 104.152 | 30.9 | 1.1315 | 0 | 0 |
30,988 | 3.31763 | 1.19916 | 0.90675 | 4.4033 | 64.96 | -0.1885 | 0.0294 | 0.218 | 1,205.6691 | 0.113045 | -491.125924 | -491.117181 | -491.116237 | -491.15956 | 31.608 | NC1=C(CO)NC(=O)O1 | Nc1oc(=O)[nH]c1CO | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 130.103 | 29.6639 | -0.9576 | 4 | 3 |
44,702 | 3.44852 | 1.33174 | 1.08585 | 3.0945 | 69.55 | -0.2484 | -0.0359 | 0.2124 | 1,081.8885 | 0.125327 | -437.931569 | -437.924272 | -437.923327 | -437.963819 | 27.847 | O=C1CC2CC(=O)CN12 | O=C1CC2CC(=O)N2C1 | false | CC1CC2CC(C)C2C1 | O=C1CC2CC(=O)N2C1 | 125.127 | 29.742 | -0.4399 | 2 | 0 |
79,712 | 2.70745 | 1.68636 | 1.32862 | 2.1705 | 74.32 | -0.2361 | 0.0725 | 0.3086 | 1,004.9398 | 0.160842 | -422.971228 | -422.963594 | -422.96265 | -423.002712 | 31.437 | OC1C2C3CC3C1C2O | OC1C2C(O)C1C1CC12 | false | CC1C2C(C)C1C1CC12 | C1C2CC1C1CC21 | 126.155 | 30.5906 | -0.3961 | 2 | 2 |
38,704 | 2.82538 | 2.26534 | 1.70745 | 1.2267 | 66.77 | -0.2327 | 0.004 | 0.2366 | 816.948 | 0.127258 | -437.849674 | -437.843677 | -437.842733 | -437.879634 | 25.537 | C1C2OC3CC12N=CO3 | C1=NC23CC(O1)OC2C3 | false | C1CC2CC3CC3(C1)C2 | C1=NC23CC(O1)OC2C3 | 125.127 | 30.203 | 0.3024 | 3 | 0 |
96,658 | 2.50531 | 1.23665 | 0.88974 | 4.8934 | 77.29 | -0.2447 | -0.0474 | 0.1973 | 1,287.2706 | 0.124097 | -430.263795 | -430.25408 | -430.253136 | -430.299209 | 34.087 | CN=C(N)NC(=N)C#N | CN=C(N)NC(=N)C#N | true | CCC(C)CC(C)CC | 125.135 | 34.0218 | -0.97865 | 3 | 3 | |
68,409 | 2.46852 | 1.84264 | 1.39575 | 1.7383 | 81.65 | -0.2525 | 0.0935 | 0.346 | 1,020.9387 | 0.183658 | -387.068848 | -387.061046 | -387.060101 | -387.100579 | 32.145 | CC12CC(C1)CC21CO1 | CC12CC(C1)CC21CO1 | true | CC12CC(C1)CC21CC1 | C1C2CC1C1(CO1)C2 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
121,719 | 2.95573 | 0.73181 | 0.63967 | 3.8784 | 71.67 | -0.2447 | -0.024 | 0.2207 | 1,730.4897 | 0.145202 | -476.257013 | -476.246682 | -476.245738 | -476.294957 | 34.936 | OCCNC(=O)CC=O | O=CCC(=O)NCCO | false | CCCCC(C)CCC | 131.131 | 30.7765 | -1.3161 | 3 | 2 | |
132,785 | 2.38296 | 1.82694 | 1.03479 | 4.5639 | 64.53 | -0.2361 | -0.0101 | 0.226 | 1,026.763 | 0.089644 | -502.054897 | -502.04769 | -502.046745 | -502.086426 | 27.746 | NC1=C(F)C(F)=NC=C1 | Nc1ccnc(F)c1F | false | CC1CCCC(C)C1C | c1ccncc1 | 130.097 | 28.5654 | 0.942 | 2 | 1 |
31,809 | 4.61862 | 0.99147 | 0.87985 | 0.7631 | 83.7 | -0.2184 | -0.0257 | 0.1927 | 1,350.7145 | 0.149981 | -398.205919 | -398.197448 | -398.196504 | -398.239511 | 31.791 | CCC1=CN=C(N)N=C1 | CCc1cnc(N)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 123.159 | 35.8224 | 0.6212 | 3 | 1 |
130,256 | 2.39725 | 1.8687 | 1.05308 | 6.3542 | 58.35 | -0.2636 | -0.0556 | 0.208 | 1,014.6639 | 0.077524 | -505.970881 | -505.963276 | -505.962332 | -506.003275 | 27.229 | NC1=NOC(=O)N1C=O | Nc1noc(=O)n1C=O | false | CCC1C(C)CCC1C | O=c1[nH]cno1 | 129.075 | 27.3239 | -1.5432 | 6 | 1 |
30,768 | 3.02791 | 1.19708 | 0.92297 | 0.9782 | 83.54 | -0.1749 | 0.0554 | 0.2302 | 1,324.9586 | 0.170028 | -403.187006 | -403.176899 | -403.175955 | -403.222974 | 35.988 | CCC1=C(O)N(C)C=C1 | CCc1ccn(C)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 125.171 | 36.4558 | 1.2931 | 2 | 1 |
126,748 | 4.88176 | 0.89428 | 0.7989 | 4.6942 | 74.66 | -0.2523 | 0.0046 | 0.2569 | 1,447.5674 | 0.148927 | -435.293953 | -435.284973 | -435.284029 | -435.328968 | 31.674 | CCN1C=NC(CO)=N1 | CCn1cnc(CO)n1 | false | CCC1CCC(CC)C1 | c1nc[nH]n1 | 127.147 | 31.6188 | -0.2097 | 4 | 1 |
108,581 | 2.58676 | 1.33172 | 1.19262 | 2.2303 | 77.61 | -0.2328 | 0.0772 | 0.31 | 1,173.0568 | 0.183298 | -424.217731 | -424.208977 | -424.208033 | -424.250998 | 33.835 | CCC12COCC1C2O | CCC12COCC1C2O | true | CCC12CCCC1C2C | C1OCC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
53,294 | 2.77668 | 0.88166 | 0.73112 | 2.1145 | 86.27 | -0.2406 | 0.0305 | 0.2711 | 1,610.535 | 0.157174 | -385.830985 | -385.821301 | -385.820357 | -385.867283 | 34.216 | CC#CC1OC1C1CC1 | CC#CC1OC1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1C1CO1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
62,353 | 3.87405 | 1.12232 | 1.10853 | 2.8554 | 73.85 | -0.2437 | -0.021 | 0.2227 | 1,120.6761 | 0.109972 | -420.572298 | -420.564088 | -420.563144 | -420.60489 | 31.467 | OC1(C#C)C2CC(=O)C12 | C#CC1(O)C2CC(=O)C21 | false | CCC1(C)C2CC(C)C21 | O=C1CC2CC12 | 122.123 | 30.3868 | -0.4305 | 2 | 1 |
70,181 | 3.69813 | 1.35916 | 1.13618 | 4.6168 | 74.02 | -0.2362 | -0.0395 | 0.1967 | 1,060.1874 | 0.124661 | -437.876969 | -437.869363 | -437.868419 | -437.908939 | 29.928 | OC12CC1OC(=N)C=C2 | N=C1C=CC2(O)CC2O1 | false | CC1CCC2(C)CC2C1 | N=C1C=CC2CC2O1 | 125.127 | 31.3065 | 0.05347 | 3 | 2 |
102,154 | 2.45484 | 1.18638 | 0.89037 | 3.1975 | 74.96 | -0.24 | 0.0207 | 0.2606 | 1,318.4416 | 0.144703 | -439.072045 | -439.061839 | -439.060895 | -439.107665 | 36.604 | COC(CC#C)C(N)=O | C#CCC(OC)C(N)=O | false | CCCC(CC)C(C)C | 127.143 | 33.4414 | -0.49 | 2 | 1 | |
4,860 | 5.19138 | 1.4822 | 1.20757 | 1.4901 | 56.53 | -0.2114 | 0.0292 | 0.2406 | 944.8267 | 0.095682 | -435.755731 | -435.748515 | -435.747571 | -435.787701 | 25.62 | COC1=CN=C(O)O1 | COc1cnc(O)o1 | false | CCC1CCC(C)C1 | c1cocn1 | 115.088 | 24.7198 | 0.3888 | 4 | 1 |
129,102 | 5.04787 | 1.28956 | 1.03559 | 2.9756 | 69.96 | -0.2166 | -0.0239 | 0.1926 | 1,060.64 | 0.10349 | -432.85568 | -432.848971 | -432.848027 | -432.886822 | 26.088 | N=C1CC2=C(N1)C=NO2 | N=C1Cc2oncc2N1 | false | CC1CC2CCCC2C1 | N=C1Cc2oncc2N1 | 123.115 | 31.5564 | 0.61987 | 3 | 2 |
34,978 | 4.23816 | 1.35597 | 1.29846 | 2.7837 | 71.45 | -0.2607 | 0.0226 | 0.2834 | 975.8828 | 0.127063 | -400.718338 | -400.711957 | -400.711013 | -400.749166 | 25.865 | N#CC1C2CC3OC2C13 | N#CC1C2CC3OC2C31 | false | CCC1C2CC3CC2C31 | C1C2CC3C1OC23 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
53,670 | 2.91376 | 0.83639 | 0.74516 | 2.8395 | 79.67 | -0.2342 | 0.0307 | 0.265 | 1,595.0259 | 0.155967 | -422.962376 | -422.951961 | -422.951016 | -423.000683 | 36.08 | CC#CCOC1CC1O | CC#CCOC1CC1O | true | CCCCCC1CC1C | C1CC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
87,034 | 2.15661 | 1.67207 | 1.10338 | 1.8043 | 68.14 | -0.2618 | -0.0064 | 0.2554 | 1,073.9817 | 0.112135 | -453.982658 | -453.974067 | -453.973123 | -454.015777 | 32.117 | NC(=O)C1(CC1O)C#N | N#CC1(C(N)=O)CC1O | false | CCC1(C(C)C)CC1C | C1CC1 | 126.115 | 27.8642 | -1.25372 | 3 | 2 |
120,306 | 2.82617 | 1.12485 | 1.0189 | 1.4575 | 79.62 | -0.2213 | 0.0747 | 0.2961 | 1,317.8099 | 0.180447 | -424.179507 | -424.169901 | -424.168957 | -424.214462 | 35.1 | CCOC1C2COC12C | CCOC1C2COC21C | false | CCCC1C2CCC12C | C1OC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
14,509 | 3.35865 | 2.24133 | 1.58345 | 2.8348 | 61.55 | -0.234 | -0.0441 | 0.1899 | 797.3145 | 0.118166 | -399.72183 | -399.714588 | -399.713643 | -399.753948 | 26.965 | OC1(C=O)C2CC1N2 | O=CC1(O)C2CC1N2 | false | CCC1(C)C2CC1C2 | C1C2CC1N2 | 113.116 | 26.3425 | -1.3395 | 3 | 2 |
112,371 | 2.28249 | 1.46846 | 0.94184 | 2.2676 | 71.29 | -0.2722 | -0.0052 | 0.2671 | 1,225.6602 | 0.136873 | -455.21914 | -455.210651 | -455.209707 | -455.25281 | 31.105 | CCC1OC(=O)NC1=N | CCC1OC(=O)NC1=N | true | CCC1CC(C)CC1C | N=C1COC(=O)N1 | 128.131 | 31.4224 | 0.48207 | 3 | 2 |
75,582 | 2.42692 | 1.55089 | 1.00297 | 3.04 | 80.19 | -0.2371 | -0.0503 | 0.1869 | 1,192.0938 | 0.159531 | -423.050098 | -423.041484 | -423.04054 | -423.083742 | 32.23 | CC1=CCCOCC1=O | CC1=CCCOCC1=O | true | CC1CCCCCC1C | O=C1C=CCCOC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
33,776 | 3.85211 | 1.4426 | 1.25136 | 4.8278 | 68.9 | -0.2732 | -0.015 | 0.2582 | 972.9961 | 0.115128 | -416.811871 | -416.805181 | -416.804237 | -416.842852 | 26.512 | N#CC12CC(C1)OC=N2 | N#CC12CC(C1)OC=N2 | true | CCC12CCCC(C1)C2 | C1=NC2CC(C2)O1 | 122.127 | 30.943 | 0.46968 | 3 | 0 |
105,945 | 4.37628 | 1.37237 | 1.3043 | 0.4358 | 74.69 | -0.2176 | 0.0788 | 0.2964 | 1,024.543 | 0.148334 | -401.833607 | -401.826443 | -401.825499 | -401.865281 | 28.418 | COC12C3C1N1CC3C21 | COC12C3C4CN(C41)C32 | false | CCC12C3C4CC3C1C42 | C1C2C3C4C2N1C34 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
98,922 | 2.94225 | 0.94954 | 0.83037 | 1.3268 | 77.68 | -0.2537 | -0.075 | 0.1787 | 1,428.0393 | 0.131634 | -421.826346 | -421.81619 | -421.815246 | -421.863402 | 34.919 | CCC(=O)CC(=O)C#C | C#CC(=O)CC(=O)CC | false | CCC(C)CC(C)CC | 124.139 | 33.755 | 0.5579 | 2 | 0 | |
35,656 | 3.67997 | 1.01236 | 0.88803 | 3.5767 | 80.47 | -0.256 | -0.052 | 0.204 | 1,275.912 | 0.11316 | -379.643723 | -379.635456 | -379.634512 | -379.677195 | 30.245 | C#CC1NCC(=C1)C#N | C#CC1C=C(C#N)CN1 | false | CCC1CCC(CC)C1 | C1=CCNC1 | 118.139 | 34.3197 | 0.04138 | 2 | 1 |
665 | 5.91086 | 3.28043 | 3.20017 | 0.1799 | 59.83 | -0.2481 | 0.0932 | 0.3413 | 534.5684 | 0.144219 | -234.469383 | -234.46358 | -234.462636 | -234.498209 | 22.427 | CC1C2CCC12 | CC1C2CCC12 | true | CC1C2CCC12 | C1CC2CC12 | 82.146 | 25.378 | 1.6623 | 0 | 0 |
28,043 | 4.15862 | 0.96871 | 0.8523 | 2.7808 | 73.27 | -0.2012 | 0.0183 | 0.2195 | 1,310.8978 | 0.112764 | -416.80167 | -416.793419 | -416.792474 | -416.835425 | 30.497 | OC1=CN(CC#C)C=N1 | C#CCn1cnc(O)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 122.127 | 32.7248 | 0.2219 | 3 | 1 |
55,697 | 3.23002 | 1.09245 | 1.08112 | 3.0374 | 68.01 | -0.2492 | 0.0485 | 0.2977 | 1,203.6347 | 0.146263 | -476.248098 | -476.23885 | -476.237906 | -476.282313 | 33.823 | CC1(COC1)OC(N)=O | CC1(OC(N)=O)COC1 | false | CC(C)CC1(C)CCC1 | C1COC1 | 131.131 | 29.8924 | -0.1294 | 3 | 1 |
75,684 | 2.94214 | 1.3022 | 1.07537 | 3.5673 | 70.44 | -0.26 | -0.0626 | 0.1974 | 1,126.2356 | 0.122219 | -437.87399 | -437.865437 | -437.864492 | -437.907484 | 30.722 | CC1C(=O)N2CC12C=O | CC1C(=O)N2CC12C=O | true | CCC12CC1C(C)C2C | O=C1CC2CN12 | 125.127 | 29.672 | -0.584 | 2 | 0 |
131,888 | 2.80595 | 1.71032 | 1.06312 | 6.0381 | 69.31 | -0.2311 | -0.0697 | 0.1614 | 1,020.7215 | 0.08982 | -489.829281 | -489.821948 | -489.821004 | -489.861169 | 27.487 | NC1=C(OC=C1)N(=O)=O | Nc1ccoc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1ccoc1 | 128.087 | 29.7748 | 0.77 | 4 | 1 |
131,704 | 2.95355 | 1.38657 | 0.94915 | 2.3642 | 63.35 | -0.2764 | -0.0901 | 0.1863 | 1,128.1966 | 0.08831 | -489.871191 | -489.863399 | -489.862455 | -489.904471 | 27.453 | OCC1=NC(=O)C=NO1 | O=c1cnoc(CO)n1 | false | CCC1CCCC(C)C1 | O=c1cnocn1 | 128.087 | 26.4908 | -1.0779 | 5 | 1 |
129,911 | 3.09474 | 1.30877 | 0.98374 | 5.6659 | 71.26 | -0.2051 | 0.0228 | 0.228 | 1,171.0594 | 0.137084 | -451.314003 | -451.305214 | -451.30427 | -451.348006 | 32.092 | NC1=CN=NN1CCO | Nc1cnnn1CCO | false | CCCC1CCCC1C | c1c[nH]nn1 | 128.135 | 31.5202 | -1.1474 | 5 | 2 |
85,115 | 2.06338 | 1.56052 | 1.31644 | 3.6022 | 68.75 | -0.2456 | -0.0435 | 0.202 | 1,040.4611 | 0.10856 | -457.719051 | -457.7099 | -457.708956 | -457.752878 | 33.606 | OC1CC(=O)C1(O)C#C | C#CC1(O)C(=O)CC1O | false | CCC1(C)C(C)CC1C | O=C1CCC1 | 126.111 | 29.4136 | -1.3156 | 3 | 2 |
25,219 | 2.56877 | 1.84472 | 1.15664 | 3.4721 | 67.09 | -0.2637 | -0.1129 | 0.1508 | 969.4362 | 0.077086 | -472.641219 | -472.63394 | -472.632996 | -472.674013 | 25.906 | O=C1OC=CN=CC1=O | O=c1cnccoc1=O | false | CC1CCCCCC1C | O=c1cnccoc1=O | 125.083 | 29.043 | -0.605 | 4 | 0 |
72,716 | 2.71633 | 2.12663 | 1.65685 | 0.9117 | 72.39 | -0.221 | 0.0008 | 0.2218 | 858.6111 | 0.13571 | -421.684706 | -421.67795 | -421.677006 | -421.715108 | 29.218 | OC12COC11CC2C=C1 | OC12COC13C=CC2C3 | false | CC12CCC13CCC2C3 | C1=CC23CC1C2CO3 | 124.139 | 30.8798 | 0.0762 | 2 | 1 |
18,632 | 3.23667 | 2.07573 | 1.79221 | 3.6652 | 60.59 | -0.2437 | 0.0141 | 0.2578 | 782.13 | 0.121106 | -399.822083 | -399.815438 | -399.814494 | -399.852752 | 25.912 | OC1C2CNC(=O)C12 | O=C1NCC2C(O)C12 | false | CC1CCC2C(C)C12 | O=C1NCC2CC12 | 113.116 | 25.9965 | -1.2769 | 2 | 2 |
82,142 | 3.20167 | 1.10692 | 0.95959 | 4.6328 | 78.65 | -0.2353 | 0.0274 | 0.2627 | 1,279.4209 | 0.158974 | -419.1536 | -419.144728 | -419.143784 | -419.188211 | 32.451 | CC1C2NC2C1OC=N | CC1C2NC2C1OC=N | true | CCCC1C(C)C2CC12 | C1CC2NC12 | 126.159 | 33.5324 | -0.03123 | 3 | 2 |
5,070 | 3.28231 | 1.98808 | 1.25728 | 1.6174 | 68.17 | -0.1824 | 0.0394 | 0.2218 | 939.2789 | 0.130847 | -379.94572 | -379.937202 | -379.936258 | -379.978614 | 30.963 | CC1=C(N)OC=C1N | Cc1c(N)coc1N | false | CC1CCC(C)C1C | c1ccoc1 | 112.132 | 32.2698 | 0.75242 | 3 | 2 |
75,121 | 3.22179 | 1.2195 | 0.92726 | 3.2111 | 80.96 | -0.2056 | 0.0191 | 0.2247 | 1,265.3997 | 0.162192 | -419.267074 | -419.258554 | -419.25761 | -419.300221 | 32.546 | CC1=CNC(=O)NCC1 | CC1=CNC(=O)NCC1 | true | CC1CCCC(C)CC1 | O=C1NC=CCCN1 | 126.159 | 34.9084 | 0.5931 | 1 | 2 |
94,243 | 3.21348 | 1.11873 | 1.03405 | 2.6416 | 71.56 | -0.2481 | -0.0438 | 0.2043 | 1,226.6923 | 0.15636 | -460.156797 | -460.147365 | -460.146421 | -460.191567 | 34.305 | CC1OCC1(O)CC=O | CC1OCC1(O)CC=O | true | CCCC1(C)CCC1C | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
45,806 | 2.61828 | 1.66869 | 1.23401 | 3.6846 | 76.95 | -0.2293 | -0.006 | 0.2234 | 1,034.6108 | 0.149464 | -401.947512 | -401.939891 | -401.938947 | -401.980033 | 29.9 | O=C1CC=CC2NC2C1 | O=C1CC=CC2NC2C1 | true | CC1CCCC2CC2C1 | O=C1CC=CC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
87,319 | 2.16509 | 1.31955 | 0.94125 | 4.9263 | 74.48 | -0.2762 | -0.0513 | 0.2249 | 1,256.1292 | 0.134236 | -418.011174 | -418.001774 | -418.00083 | -418.046117 | 33.06 | CC1NC1(CC#N)C=O | CC1NC1(C=O)CC#N | false | CCCC1(CC)CC1C | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
65,812 | 2.82834 | 1.17535 | 1.03975 | 2.2804 | 76.06 | -0.2444 | 0.0247 | 0.2691 | 1,223.1233 | 0.156382 | -422.954188 | -422.944752 | -422.943808 | -422.988764 | 34.786 | CC1(COC1)OCC#C | C#CCOC1(C)COC1 | false | CCCCC1(C)CCC1 | C1COC1 | 126.155 | 34.009 | 0.4251 | 2 | 0 |
17,875 | 3.48064 | 2.16966 | 2.02912 | 3.2227 | 56.96 | -0.2309 | -0.0335 | 0.1974 | 723.3151 | 0.108242 | -419.648863 | -419.642665 | -419.64172 | -419.679128 | 23.785 | O=C1C2CC1OCO2 | O=C1C2CC1OCO2 | true | CC1C2CCCC1C2 | O=C1C2CC1OCO2 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
35,749 | 3.96129 | 1.04404 | 0.95174 | 3.1398 | 76.58 | -0.2546 | 0.0293 | 0.2839 | 1,254.9752 | 0.148702 | -401.953955 | -401.945853 | -401.944909 | -401.987862 | 30.648 | N#CC1COC2(CC2)C1 | N#CC1COC2(CC2)C1 | true | CCC1CCC2(CC2)C1 | C1COC2(C1)CC2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
66,861 | 2.59481 | 2.10223 | 1.85269 | 1.5289 | 69.46 | -0.2264 | 0.0616 | 0.288 | 837.7313 | 0.137471 | -421.768513 | -421.762074 | -421.761129 | -421.798822 | 27.457 | OC12C3C4OC1CC2C34 | OC12C3CC1C1C(O3)C12 | false | CC12C3CC4C(C1C3)C42 | C1C2OC3C4C1C2C34 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
1,321 | 4.82908 | 1.87884 | 1.68118 | 4.3317 | 65.9 | -0.2812 | 0.0318 | 0.313 | 798.1374 | 0.135985 | -288.657055 | -288.649459 | -288.648515 | -288.68824 | 27.959 | CC1(C)CC1C#N | CC1(C)CC1C#N | true | CCC1CC1(C)C | C1CC1 | 95.145 | 27.501 | 1.55608 | 1 | 0 |
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