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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
116,222 | 2.38809 | 1.55515 | 1.10136 | 1.6413 | 71.29 | -0.2603 | 0.0716 | 0.332 | 1,146.4656 | 0.158736 | -460.139094 | -460.130411 | -460.129467 | -460.173109 | 31.853 | COC1OCCC11CO1 | COC1OCCC12CO2 | false | CCC1CCCC12CC2 | C1CC2(CO1)CO2 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
128,280 | 2.80491 | 1.56329 | 1.01014 | 1.9043 | 73.29 | -0.2228 | -0.0427 | 0.1802 | 1,111.1423 | 0.115357 | -450.174423 | -450.166345 | -450.1654 | -450.208553 | 28.705 | CNC1=NC=NNC1=O | CNc1ncn[nH]c1=O | false | CCC1CCCCC1C | O=c1cncn[nH]1 | 126.119 | 32.1994 | -0.7934 | 4 | 2 |
8,143 | 4.19736 | 1.8592 | 1.5091 | 1.7378 | 65.45 | -0.215 | 0.0552 | 0.2701 | 861.9506 | 0.131497 | -379.934591 | -379.927382 | -379.926438 | -379.965498 | 28.282 | CC12CC1N=C(N)O2 | CC12CC1N=C(N)O2 | true | CC1CC2CC2(C)C1 | C1=NC2CC2O1 | 112.132 | 29.5174 | -0.1377 | 3 | 1 |
40,178 | 3.12904 | 1.36005 | 1.15358 | 0.1275 | 88.38 | -0.2553 | 0.0789 | 0.3342 | 1,172.9774 | 0.208787 | -351.149315 | -351.141369 | -351.140425 | -351.181421 | 33.112 | C1CC11CCC2CC2C1 | C1CC2(CC2)CC2CC12 | false | C1CC2(CC2)CC2CC12 | C1CC2(CC2)CC2CC12 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
43,029 | 3.00252 | 1.66997 | 1.23527 | 5.0459 | 72.83 | -0.2684 | -0.0087 | 0.2597 | 968.2571 | 0.102308 | -395.665473 | -395.658619 | -395.657675 | -395.696814 | 26.434 | N=C1N2CC3C2C13C#N | N#CC12C(=N)N3CC1C32 | false | CCC12C(C)C3CC1C32 | N=C1C2C3CN1C32 | 119.127 | 29.7567 | -0.19875 | 2 | 1 |
100,218 | 2.35676 | 1.1812 | 0.9496 | 1.3573 | 83.48 | -0.2579 | 0.0279 | 0.2858 | 1,312.1816 | 0.154171 | -385.822312 | -385.811574 | -385.810629 | -385.857691 | 39.499 | CCC(O)(CC#C)C#C | C#CCC(O)(C#C)CC | false | CCCC(C)(CC)CC | 122.167 | 37.5238 | 0.784 | 1 | 1 | |
44,849 | 3.63784 | 1.70514 | 1.55307 | 1.8247 | 60.23 | -0.2759 | 0.0059 | 0.2818 | 848.6274 | 0.103188 | -473.79825 | -473.792349 | -473.791405 | -473.828485 | 24.102 | N=C1OC2OC1C1OC21 | N=C1OC2OC1C1OC21 | true | CC1CC2CC1C1CC21 | N=C1OC2OC1C1OC21 | 127.099 | 26.1337 | -0.51383 | 4 | 1 |
13,873 | 3.85039 | 1.41642 | 1.09271 | 0.1289 | 82.72 | -0.2336 | 0.0312 | 0.2649 | 1,146.3793 | 0.200899 | -313.0929 | -313.084337 | -313.083392 | -313.125681 | 32.996 | CC(C)C1CC=CC1 | CC(C)C1CC=CC1 | true | CC(C)C1CCCC1 | C1=CCCC1 | 110.2 | 36.702 | 2.6086 | 0 | 0 |
113,577 | 3.65591 | 0.93935 | 0.88363 | 1.4167 | 86.58 | -0.2208 | 0.0882 | 0.309 | 1,464.426 | 0.206035 | -388.290843 | -388.281454 | -388.280509 | -388.326281 | 35.345 | CCC1CC11CCCO1 | CCC1CC12CCCO2 | false | CCC1CC12CCCC2 | C1COC2(C1)CC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
24,254 | 4.08452 | 1.58144 | 1.24564 | 3.75 | 74.46 | -0.2048 | 0.0245 | 0.2293 | 967.3282 | 0.128842 | -396.930464 | -396.924124 | -396.92318 | -396.961015 | 25.839 | C1C2N1CC1=C2NC=N1 | c1nc2c([nH]1)C1CN1C2 | false | C1CC2CC3CC3C2C1 | c1nc2c([nH]1)C1CN1C2 | 121.143 | 31.7387 | 0.28 | 2 | 1 |
82,760 | 2.36108 | 2.15457 | 1.57392 | 2.1997 | 70.2 | -0.2313 | 0.0562 | 0.2876 | 901.9126 | 0.149371 | -439.023651 | -439.01646 | -439.015516 | -439.054652 | 29.865 | OC1C2CC3N2CC13O | OC1C2CC3N2CC13O | true | CC1C2CC3C2CC13C | C1C2CN3C1CC23 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
76,747 | 2.3817 | 1.59494 | 1.38948 | 2.5742 | 70.66 | -0.2416 | 0.0429 | 0.2844 | 1,037.1939 | 0.15836 | -460.11943 | -460.1107 | -460.109756 | -460.152598 | 33.39 | CC12COC1C(O)C2O | CC12COC1C(O)C2O | true | CC1C(C)C2(C)CCC12 | C1CC2OCC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
40,350 | 3.76623 | 1.35788 | 1.24393 | 1.1097 | 83.29 | -0.2193 | 0.016 | 0.2353 | 1,079.0628 | 0.172494 | -365.942763 | -365.93541 | -365.934466 | -365.974587 | 30.425 | C1CN1C12CC(C1)C=C2 | C1=CC2(N3CC3)CC1C2 | false | C1CC2(C3CC3)CC1C2 | C1=CC2(N3CC3)CC1C2 | 121.183 | 36.168 | 1.0206 | 1 | 0 |
117,732 | 2.23097 | 1.07101 | 0.94381 | 2.7441 | 78.88 | -0.2547 | -0.04 | 0.2147 | 1,378.4582 | 0.153967 | -422.998159 | -422.987242 | -422.986298 | -423.03444 | 38.498 | CCCC(O)(C=O)C#C | C#CC(O)(C=O)CCC | false | CCCC(C)(CC)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
118,027 | 3.38815 | 0.82899 | 0.78896 | 6.0637 | 72.46 | -0.2594 | 0.0293 | 0.2887 | 1,489.2721 | 0.158921 | -456.342604 | -456.332578 | -456.331634 | -456.377979 | 36.314 | NC(CCO)C(O)C#N | N#CC(O)C(N)CCO | false | CCCC(C)C(C)CC | 130.147 | 31.298 | -1.41942 | 4 | 3 | |
50,993 | 2.03175 | 1.31882 | 0.92017 | 4.0175 | 74.77 | -0.2707 | 0.0004 | 0.2711 | 1,282.302 | 0.1326 | -421.795351 | -421.786073 | -421.785129 | -421.830034 | 33.631 | O=COC1(CC#C)CC1 | C#CCC1(OC=O)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 124.139 | 32.564 | 0.7153 | 2 | 0 |
115,045 | 2.07935 | 1.65495 | 1.00795 | 2.5386 | 68.84 | -0.2258 | -0.029 | 0.1968 | 1,143.3623 | 0.136377 | -455.151972 | -455.143392 | -455.142448 | -455.185742 | 31.028 | OCC1NC=NC1C=O | O=CC1N=CNC1CO | false | CCC1CCCC1CC | C1=NCCN1 | 128.131 | 32.3535 | -1.4537 | 4 | 2 |
102,366 | 2.02646 | 1.37235 | 1.14994 | 3.1967 | 65.48 | -0.2811 | -0.0671 | 0.2139 | 1,138.9366 | 0.121857 | -475.025464 | -475.015733 | -475.014789 | -475.060282 | 34.014 | OCC(CO)(C=O)C#N | N#CC(C=O)(CO)CO | false | CCC(CC)(CC)CC | 129.115 | 28.2816 | -1.32012 | 4 | 2 | |
35,261 | 2.3438 | 1.63178 | 1.19702 | 4.1585 | 71.67 | -0.2513 | 0.0112 | 0.2625 | 1,059.7866 | 0.137017 | -417.963047 | -417.954856 | -417.953912 | -417.99668 | 29.721 | N#CC1NC1C1CCO1 | N#CC1NC1C1CCO1 | true | CCC1CC1C1CCC1 | C1CC(C2CN2)O1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
25,106 | 3.51044 | 1.3909 | 0.99619 | 2.3198 | 78.38 | -0.2547 | -0.0894 | 0.1653 | 1,100.3728 | 0.102954 | -432.869389 | -432.862057 | -432.861112 | -432.902395 | 27.022 | N=C1OC=CC(=N)N=C1 | N=c1ccoc(=N)cn1 | false | CC1CCCC(C)CC1 | N=c1ccoc(=N)cn1 | 123.115 | 28.2124 | -0.36646 | 4 | 2 |
81,996 | 2.47331 | 1.45381 | 1.30135 | 4.2053 | 76.12 | -0.2455 | 0.0234 | 0.2689 | 1,068.8233 | 0.148212 | -398.091308 | -398.082659 | -398.081715 | -398.124165 | 33.128 | CC1C2NC2C1(N)C#N | CC1C2NC2C1(N)C#N | true | CCC1(C)C(C)C2CC21 | C1CC2NC12 | 123.159 | 32.4071 | -0.80242 | 3 | 2 |
90,472 | 2.64884 | 1.35845 | 1.18989 | 3.5957 | 79.33 | -0.2466 | 0.0095 | 0.256 | 1,145.1907 | 0.171964 | -403.166079 | -403.157669 | -403.156725 | -403.199098 | 31.972 | CC1CC2C(C1)N2C=O | CC1CC2C(C1)N2C=O | true | CCC1C2CC(C)CC12 | C1CC2NC2C1 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
92,583 | 2.63462 | 1.56296 | 1.30937 | 1.4468 | 83.5 | -0.2399 | 0.0146 | 0.2544 | 1,072.8696 | 0.184828 | -387.094806 | -387.086708 | -387.085764 | -387.127263 | 32.25 | OC1CC2CCC=CC12 | OC1CC2CCC=CC12 | true | CC1CC2CCCCC12 | C1=CC2CCC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
122,462 | 2.67251 | 0.92301 | 0.74585 | 4.0511 | 81 | -0.2604 | 0.0295 | 0.2899 | 1,576.9935 | 0.169413 | -403.146488 | -403.136549 | -403.135605 | -403.182708 | 35.145 | CCCOC1CC1C#N | CCCOC1CC1C#N | true | CCCCC1CC1CC | C1CC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
5,242 | 6.9655 | 1.16475 | 1.05637 | 1.334 | 64.22 | -0.2438 | -0.0027 | 0.2411 | 1,106.7688 | 0.119269 | -399.813716 | -399.806192 | -399.805248 | -399.846594 | 25.979 | COCC1=NC=CO1 | COCc1ncco1 | false | CCCC1CCCC1 | c1cocn1 | 113.116 | 27.216 | 0.821 | 3 | 0 |
3,170 | 5.89784 | 2.42902 | 2.02185 | 1.3594 | 64.2 | -0.2095 | 0.0172 | 0.2267 | 671.8716 | 0.125467 | -308.503515 | -308.497387 | -308.496443 | -308.533442 | 23.577 | C1CC11OCC=C1 | C1=CC2(CC2)OC1 | false | C1CCC2(C1)CC2 | C1=CC2(CC2)OC1 | 96.129 | 27.057 | 1.1054 | 1 | 0 |
53,293 | 2.72439 | 0.89779 | 0.72913 | 2.6667 | 82.31 | -0.2372 | 0.0372 | 0.2744 | 1,573.3333 | 0.145918 | -401.868697 | -401.859123 | -401.858179 | -401.905563 | 33.24 | CC#CC1NC1C1CO1 | CC#CC1NC1C1CO1 | true | CCCC1CC1C1CC1 | C1NC1C1CO1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
120,174 | 4.98317 | 0.78334 | 0.75999 | 2.0282 | 81.13 | -0.2475 | 0.0024 | 0.25 | 1,565.3221 | 0.170966 | -403.096821 | -403.088016 | -403.087072 | -403.13091 | 32.796 | CCCC1C2NC1C2=O | CCCC1C2NC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
15,300 | 3.56032 | 1.40416 | 1.12189 | 4.2555 | 63.27 | -0.2673 | -0.0159 | 0.2513 | 1,017.9687 | 0.106709 | -378.723847 | -378.716085 | -378.715141 | -378.756802 | 26.803 | O=CN1CC1CC#N | N#CCC1CN1C=O | false | CCCC1CC1CC | C1CN1 | 110.116 | 26.788 | -0.25932 | 2 | 0 |
7,066 | 6.84158 | 0.91971 | 0.857 | 4.9218 | 62.83 | -0.3101 | -0.0045 | 0.3056 | 1,246.1029 | 0.105973 | -378.744404 | -378.735836 | -378.734892 | -378.778189 | 29.289 | OC(CC#N)CC#N | N#CCC(O)CC#N | false | CCCC(C)CCC | 110.116 | 26.4668 | 0.17466 | 3 | 1 | |
111,630 | 2.13284 | 1.49677 | 1.21114 | 1.2487 | 83.83 | -0.2233 | 0.0232 | 0.2465 | 1,165.145 | 0.182577 | -387.084691 | -387.075681 | -387.074737 | -387.11829 | 34.607 | CC12C=CCC1C2CO | CC12C=CCC1C2CO | true | CCC1C2CCCC12C | C1=CC2CC2C1 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
129,656 | 2.42307 | 1.9207 | 1.07465 | 2.7359 | 71.49 | -0.2095 | -0.0521 | 0.1574 | 1,023.9119 | 0.103699 | -466.204133 | -466.19652 | -466.195576 | -466.235927 | 29.349 | NC1=C(N)C(=O)NN=N1 | Nc1nn[nH]c(=O)c1N | false | CC1CCCC(C)C1C | O=c1ccnn[nH]1 | 127.107 | 31.4775 | -1.6707 | 5 | 3 |
87,462 | 2.8667 | 1.38835 | 1.2607 | 1.3226 | 80.42 | -0.2319 | 0.0852 | 0.3171 | 1,118.9183 | 0.168924 | -403.04692 | -403.038165 | -403.037221 | -403.079877 | 33.767 | CN1CC11C2CC1(C)O2 | CN1CC12C1CC2(C)O1 | false | CC1CC12C1CC2(C)C1 | C1C2OC1C21CN1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
7,907 | 3.45311 | 1.75936 | 1.2548 | 3.8476 | 71.95 | -0.2395 | -0.0176 | 0.2219 | 986.0261 | 0.142175 | -363.927675 | -363.919419 | -363.918475 | -363.960474 | 30.04 | CC1NC(=O)C(C)=C1 | CC1=CC(C)NC1=O | false | CC1CC(C)C(C)C1 | O=C1C=CCN1 | 111.144 | 31.3617 | 0.451 | 1 | 1 |
32,941 | 6.23123 | 0.81326 | 0.72589 | 1.3438 | 71.81 | -0.1814 | 0.0645 | 0.2458 | 1,529.3411 | 0.13583 | -455.177358 | -455.168234 | -455.16729 | -455.211755 | 32.762 | CCOC1=NC=C(O)N1 | CCOc1ncc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 128.131 | 31.4215 | 0.514 | 3 | 2 |
7,848 | 4.45495 | 1.10618 | 0.95348 | 3.8478 | 72.11 | -0.2347 | 0.039 | 0.2737 | 1,235.8055 | 0.164661 | -365.09053 | -365.081271 | -365.080327 | -365.125233 | 33.267 | CC1CC1CC(N)=O | CC1CC1CC(N)=O | true | CC(C)CC1CC1C | C1CC1 | 113.16 | 31.0824 | 0.5178 | 1 | 1 |
93,938 | 2.8507 | 1.36225 | 1.15852 | 4.6522 | 68.43 | -0.236 | 0.0066 | 0.2425 | 1,105.3637 | 0.148735 | -476.260774 | -476.252187 | -476.251243 | -476.294738 | 32.133 | NC(=O)C1CC(O)CO1 | NC(=O)C1CC(O)CO1 | true | CC1CCC(C(C)C)C1 | C1CCOC1 | 131.131 | 29.5582 | -1.3785 | 3 | 2 |
59,553 | 2.51857 | 1.3608 | 1.04026 | 2.9371 | 78.5 | -0.2427 | 0.0682 | 0.3109 | 1,232.2606 | 0.180212 | -424.197063 | -424.187466 | -424.186521 | -424.231135 | 36.358 | CC(O)C1CC2OC12C | CC(O)C1CC2OC21C | false | CC(C)C1CC2CC21C | C1CC2OC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
48,227 | 2.76174 | 1.37746 | 0.9428 | 4.5273 | 70.14 | -0.2874 | -0.0869 | 0.2005 | 1,147.0006 | 0.088855 | -448.946737 | -448.938088 | -448.937144 | -448.980854 | 29.517 | N=CN(C=N)C(=O)C#N | N#CC(=O)N(C=N)C=N | false | CCC(C)C(CC)CC | 124.103 | 30.0264 | -0.44728 | 4 | 2 | |
1,368 | 6.73046 | 1.56457 | 1.27919 | 0.572 | 53.76 | -0.2571 | -0.1038 | 0.1533 | 848.8185 | 0.074512 | -343.232602 | -343.225157 | -343.224213 | -343.264881 | 24.902 | O=CC(=O)CC#C | C#CCC(=O)C=O | false | CCCC(C)CC | 96.085 | 24.521 | -0.2223 | 2 | 0 | |
83,162 | 2.56885 | 1.49093 | 1.34873 | 3.6769 | 75.33 | -0.2157 | 0.0308 | 0.2465 | 1,052.5269 | 0.161128 | -419.218183 | -419.209759 | -419.208815 | -419.251423 | 31.66 | CC1C2CNC(=O)CN12 | CC1C2CNC(=O)CN12 | true | CC1CCC2C(C)C2C1 | O=C1CN2CC2CN1 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
126,456 | 4.55383 | 0.97014 | 0.8375 | 3.4985 | 71.76 | -0.3089 | -0.0875 | 0.2214 | 1,324.6747 | 0.101156 | -432.881302 | -432.873274 | -432.87233 | -432.914784 | 28.064 | CCC1=NOC(=N1)C#N | CCc1noc(C#N)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 123.115 | 28.391 | 0.50368 | 4 | 0 |
71,389 | 3.20624 | 1.39914 | 1.3242 | 0.8613 | 78.3 | -0.2203 | 0.0675 | 0.2878 | 1,068.6422 | 0.169836 | -403.071235 | -403.062857 | -403.061913 | -403.103302 | 34.037 | CC1(C)C2C3N1CC23O | CC1(C)C2C3N1CC32O | false | CC1(C)C2CC3(C)C2C13 | C1C2C3CN1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
44,303 | 3.98964 | 1.80511 | 1.59455 | 4.7908 | 62.9 | -0.2624 | -0.0128 | 0.2496 | 816.3321 | 0.103758 | -436.6519 | -436.646359 | -436.645414 | -436.68176 | 22.944 | O=C1OC2C3C4C2C1N34 | O=C1OC2C3C1N1C2C31 | false | CC1CC2C3C1C1C2C31 | O=C1OC2C3C1N1C2C31 | 123.111 | 26.573 | -1.0234 | 3 | 0 |
22,503 | 3.43165 | 0.6358 | 0.57935 | 1.5181 | 82.85 | -0.2536 | -0.0005 | 0.2531 | 1,986.3645 | 0.191951 | -441.447408 | -441.436451 | -441.435507 | -441.484401 | 39.165 | CCCCC(CO)=NO | CCCCC(CO)=NO | true | CCCCC(CC)CC | 131.175 | 35.8323 | 0.9991 | 3 | 2 | |
37,538 | 4.04875 | 1.70471 | 1.45613 | 1.3763 | 77.82 | -0.2098 | 0.0046 | 0.2144 | 906.4469 | 0.137947 | -380.729981 | -380.723854 | -380.72291 | -380.760082 | 26.291 | C1C=CC23C4NC2C4N13 | C1=CC23C4NC2C4N3C1 | false | C1CC2C3C4CC3C24C1 | C1=CC23C4NC2C4N3C1 | 120.155 | 33.0767 | -0.6668 | 2 | 1 |
36,905 | 4.29504 | 0.9599 | 0.9065 | 1.0592 | 82.85 | -0.2349 | 0.0835 | 0.3184 | 1,376.6607 | 0.182604 | -387.033115 | -387.024723 | -387.023779 | -387.066979 | 32.508 | C1CC1OC1CC2CC12 | C1CC1OC1CC2CC21 | false | C1CC1CC1CC2CC12 | C1CC1OC1CC2CC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
35,711 | 2.35177 | 1.4733 | 0.99966 | 2.7727 | 78.32 | -0.2417 | 0.0227 | 0.2645 | 1,194.5103 | 0.14617 | -401.848101 | -401.839364 | -401.838419 | -401.882601 | 31.972 | C#CC1OCC1N1CC1 | C#CC1OCC1N1CC1 | true | CCC1CCC1C1CC1 | C1OCC1N1CC1 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
8,711 | 2.41644 | 1.60188 | 1.25665 | 2.5405 | 73.95 | -0.2605 | 0.0644 | 0.3249 | 1,096.2561 | 0.197568 | -387.334468 | -387.323856 | -387.322912 | -387.369675 | 38.315 | CCC(C)(CO)CO | CCC(C)(CO)CO | true | CCC(C)(CC)CC | 118.176 | 32.5696 | 0.3873 | 2 | 2 | |
7,763 | 3.16069 | 1.96332 | 1.46964 | 5.275 | 71.87 | -0.2133 | -0.0248 | 0.1884 | 889.8062 | 0.144012 | -363.906211 | -363.898821 | -363.897876 | -363.937638 | 28.522 | CC1CC(=O)C=CN1 | CC1CC(=O)C=CN1 | true | CC1CCCC(C)C1 | O=C1C=CNCC1 | 111.144 | 31.3617 | 0.451 | 2 | 1 |
120,882 | 4.79744 | 0.80022 | 0.75874 | 1.5762 | 84.19 | -0.221 | 0.0808 | 0.3017 | 1,604.184 | 0.19335 | -404.296881 | -404.287212 | -404.286268 | -404.331706 | 35.705 | COCC1CC2(C)NC12 | COCC1CC2(C)NC12 | true | CCCC1CC2(C)CC12 | C1CC2NC12 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
97,556 | 3.32297 | 0.68054 | 0.67171 | 1.1517 | 85.4 | -0.2453 | 0.033 | 0.2782 | 1,819.2852 | 0.177651 | -424.176401 | -424.16468 | -424.163735 | -424.215091 | 40.471 | COC(C)(C)C#CCO | COC(C)(C)C#CCO | true | CCCCC(C)(C)CC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
58,319 | 2.50187 | 0.90666 | 0.78619 | 2.1031 | 81.53 | -0.256 | 0.0261 | 0.2821 | 1,552.1068 | 0.178108 | -424.183455 | -424.172388 | -424.171444 | -424.220663 | 39.682 | CC(O)C(C)OCC#C | C#CCOC(C)C(C)O | false | CCCCC(C)C(C)C | 128.171 | 35.9278 | 0.4055 | 2 | 1 | |
100,640 | 2.15284 | 1.2747 | 0.97659 | 3.0546 | 71.9 | -0.2471 | 0.0109 | 0.258 | 1,263.465 | 0.156901 | -456.340189 | -456.329503 | -456.328559 | -456.375369 | 38.758 | CC(O)(C#N)C(N)CO | CC(O)(C#N)C(N)CO | true | CCC(C)C(C)(C)CC | 130.147 | 31.298 | -1.41942 | 4 | 3 | |
60,484 | 4.94602 | 0.5603 | 0.55509 | 1.6616 | 82.2 | -0.2617 | 0.0491 | 0.3108 | 2,039.2824 | 0.179024 | -424.185956 | -424.174991 | -424.174047 | -424.223223 | 38.805 | CC(O)COCCC#C | C#CCCOCC(C)O | false | CCCCCCC(C)C | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
100,172 | 2.0765 | 1.33951 | 1.16821 | 2.6568 | 72.28 | -0.2472 | -0.0464 | 0.2008 | 1,198.8938 | 0.153428 | -460.188974 | -460.177897 | -460.176953 | -460.226426 | 38.156 | CCC(O)(C=O)C(C)=O | CCC(O)(C=O)C(C)=O | true | CCC(C)(CC)C(C)C | 130.143 | 31.9858 | -0.0846 | 3 | 1 | |
120,394 | 3.3471 | 0.86219 | 0.73859 | 3.8789 | 84.78 | -0.238 | 0.0398 | 0.2778 | 1,605.5055 | 0.193248 | -404.384482 | -404.374234 | -404.373289 | -404.420341 | 36.544 | CCCC1CC(=O)N1C | CCCC1CC(=O)N1C | true | CCCC1CC(C)C1C | O=C1CCN1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
52,319 | 5.29228 | 0.66375 | 0.62022 | 3.9836 | 80.6 | -0.2444 | -0.015 | 0.2294 | 1,792.4141 | 0.182027 | -424.247882 | -424.238346 | -424.237402 | -424.284413 | 33.51 | O=CCCC1CCCO1 | O=CCCC1CCCO1 | true | CCCCC1CCCC1 | C1CCOC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
101,952 | 2.01207 | 1.29422 | 0.85234 | 1.7617 | 85.31 | -0.2507 | 0.0799 | 0.3306 | 1,417.7769 | 0.205416 | -388.257455 | -388.247645 | -388.246701 | -388.292484 | 37.006 | OCC(C1CC1)C1CC1 | OCC(C1CC1)C1CC1 | true | CCC(C1CC1)C1CC1 | C1CC1CC1CC1 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
72,127 | 2.08413 | 1.91544 | 1.70104 | 0.1778 | 88.9 | -0.2514 | 0.0882 | 0.3396 | 1,019.8065 | 0.207294 | -351.141026 | -351.13293 | -351.131986 | -351.172761 | 33.821 | CC12CC3CC1CC23C | CC12CC3CC1CC32C | false | CC12CC3CC1CC32C | C1C2CC3C1CC23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
86,753 | 3.0939 | 1.0997 | 0.88246 | 4.9102 | 79.05 | -0.2625 | -0.0036 | 0.2589 | 1,310.2738 | 0.147334 | -401.979037 | -401.969926 | -401.968982 | -402.013214 | 33.224 | CC1=CC(CC1O)C#N | CC1=CC(C#N)CC1O | false | CCC1CC(C)C(C)C1 | C1=CCCC1 | 123.155 | 33.4838 | 0.83708 | 2 | 1 |
95,842 | 2.25101 | 1.31101 | 1.062 | 0.5279 | 90.62 | -0.2564 | 0.0565 | 0.313 | 1,284.2121 | 0.206669 | -351.154864 | -351.145654 | -351.14471 | -351.1883 | 36.485 | CC1CCCC(C1)C#C | C#CC1CCCC(C)C1 | false | CCC1CCCC(C)C1 | C1CCCCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
104,445 | 2.81021 | 1.18282 | 1.07035 | 1.1868 | 88.48 | -0.2399 | 0.0779 | 0.3178 | 1,314.4691 | 0.229754 | -389.51671 | -389.507096 | -389.506151 | -389.550395 | 38.056 | CCC1(C)CCCCO1 | CCC1(C)CCCCO1 | true | CCC1(C)CCCCC1 | C1CCOCC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
91,771 | 2.30222 | 1.807 | 1.5799 | 2.6352 | 76.59 | -0.235 | 0.0666 | 0.3016 | 985.9052 | 0.186374 | -424.239318 | -424.231862 | -424.230918 | -424.270675 | 31.108 | OC1CC2CC1OCC2 | OC1CC2CCOC1C2 | false | CC1CC2CCCC1C2 | C1CC2CCC(C2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
56,318 | 5.58767 | 0.51304 | 0.48646 | 5.9204 | 74.71 | -0.2565 | -0.0211 | 0.2354 | 2,180.7545 | 0.155316 | -460.20887 | -460.198148 | -460.197204 | -460.247771 | 35.355 | CC(=O)CCCOC=O | CC(=O)CCCOC=O | true | CCCCCCC(C)C | 130.143 | 31.931 | 0.5286 | 3 | 0 | |
4,407 | 3.77147 | 2.09749 | 1.34871 | 5.0101 | 63.97 | -0.2187 | -0.0617 | 0.157 | 825.6606 | 0.0847 | -414.708686 | -414.702104 | -414.70116 | -414.73929 | 24.898 | NC1=CN=CC(=O)O1 | Nc1cncc(=O)o1 | false | CC1CCCC(C)C1 | O=c1cncco1 | 112.088 | 27.1854 | -0.383 | 4 | 1 |
97,711 | 4.9785 | 0.70723 | 0.68893 | 2.0011 | 88.21 | -0.2324 | 0.0247 | 0.2571 | 1,726.359 | 0.158168 | -385.798659 | -385.789776 | -385.788831 | -385.833614 | 32.834 | CCC#CC12CC(C1)O2 | CCC#CC12CC(C1)O2 | true | CCCCC12CC(C1)C2 | C1C2CC1O2 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
63,933 | 2.25961 | 1.56634 | 1.36886 | 1.8797 | 84.57 | -0.2366 | 0.069 | 0.3056 | 1,120.3729 | 0.204544 | -388.266935 | -388.257561 | -388.256617 | -388.300784 | 36.739 | CC1(C)CC2OCC12C | CC1(C)CC2OCC21C | false | CC1(C)CC2CCC21C | C1CC2OCC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
100,718 | 2.69783 | 0.92344 | 0.81353 | 2.4452 | 89.43 | -0.2375 | -0.0078 | 0.2297 | 1,589.3104 | 0.225538 | -389.526905 | -389.515156 | -389.514212 | -389.564283 | 42.266 | CCC(C)C(C)C(C)=O | CCC(C)C(C)C(C)=O | true | CCC(C)C(C)C(C)C | 128.215 | 39.3 | 2.2576 | 1 | 0 | |
44,755 | 3.05361 | 1.65164 | 1.28709 | 4.9853 | 74.39 | -0.2628 | -0.049 | 0.2138 | 987.5827 | 0.138391 | -421.849861 | -421.842956 | -421.842011 | -421.881166 | 27.745 | O=C1OC2CC(C2)C=C1 | O=C1C=CC2CC(C2)O1 | false | CC1CCC2CC(C1)C2 | O=C1C=CC2CC(C2)O1 | 124.139 | 31.744 | 0.878 | 2 | 0 |
104,035 | 2.71554 | 1.32891 | 1.18924 | 1.1991 | 77.02 | -0.2559 | 0.0698 | 0.3257 | 1,157.2753 | 0.182293 | -424.225142 | -424.216361 | -424.215416 | -424.258169 | 34.611 | CCC1(O)CC2OC2C1 | CCC1(O)CC2OC2C1 | true | CCC1(C)CC2CC2C1 | C1CC2OC2C1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
42,604 | 2.70933 | 2.16326 | 1.4993 | 3.791 | 67.63 | -0.2644 | -0.0149 | 0.2496 | 855.7842 | 0.102905 | -432.825228 | -432.818956 | -432.818012 | -432.855933 | 25.138 | N=C1C2C3OC(=N)N1C23 | N=C1OC2C3C(=N)N1C23 | false | CC1CC2C3C(C)C1C23 | N=C1OC2C3C(=N)N1C23 | 123.115 | 29.4434 | -0.38876 | 3 | 2 |
109,350 | 3.12317 | 1.32108 | 1.0326 | 4.1682 | 76.93 | -0.2417 | -0.0005 | 0.2412 | 1,178.0815 | 0.161157 | -419.190527 | -419.182496 | -419.181552 | -419.22308 | 31.107 | OCC1=NCCC2CN12 | OCC1=NCCC2CN12 | true | CCC1CCCC2CC12 | C1=NCCC2CN12 | 126.159 | 34.4988 | -0.5349 | 3 | 1 |
57,346 | 1.63608 | 1.57796 | 1.02366 | 2.8206 | 79.93 | -0.2504 | -0.0566 | 0.1938 | 1,270.8175 | 0.177452 | -424.246754 | -424.235849 | -424.234905 | -424.283652 | 38.89 | CC(C)(C)C(C=O)C=O | CC(C)(C)C(C=O)C=O | true | CCC(CC)C(C)(C)C | 128.171 | 35.073 | 1.0465 | 2 | 0 | |
67,928 | 2.08295 | 1.48801 | 1.03019 | 3.713 | 75.46 | -0.2515 | -0.0386 | 0.2128 | 1,177.7838 | 0.133883 | -421.829899 | -421.82139 | -421.820445 | -421.863262 | 31.597 | CC12CC(=O)C1C2C=O | CC12CC(=O)C1C2C=O | true | CCC1C2C(C)CC12C | O=C1CC2CC12 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
120,751 | 3.11388 | 0.84815 | 0.74264 | 1.6225 | 86.59 | -0.2602 | 0.0876 | 0.3478 | 1,643.6291 | 0.204978 | -388.260841 | -388.250955 | -388.250011 | -388.296442 | 36.347 | CCCC1CC1C1CO1 | CCCC1CC1C1CO1 | true | CCCC1CC1C1CC1 | C1CC1C1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
127,857 | 3.82421 | 1.13195 | 0.87966 | 4.2484 | 86.29 | -0.1903 | -0.0279 | 0.1624 | 1,291.0769 | 0.137569 | -414.18937 | -414.180745 | -414.179801 | -414.22255 | 32.236 | CN=C1C=NNC(N)=C1 | CN=c1cn[nH]c(N)c1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]nc1 | 124.147 | 34.4871 | -0.4776 | 3 | 2 |
16,173 | 4.23031 | 1.62833 | 1.40642 | 1.0692 | 66.97 | -0.2268 | 0.0881 | 0.3149 | 941.9112 | 0.153711 | -384.920905 | -384.913257 | -384.912313 | -384.952822 | 28.883 | CCC12CC1OCO2 | CCC12CC1OCO2 | true | CCC12CCCC1C2 | C1OC2CC2O1 | 114.144 | 28.464 | 0.9118 | 2 | 0 |
110,911 | 2.23836 | 1.38619 | 1.06388 | 2.5439 | 82.55 | -0.24 | -0.0197 | 0.2204 | 1,237.0484 | 0.181616 | -387.070627 | -387.061481 | -387.060537 | -387.105019 | 33.963 | CCC1C2CC(C=O)C12 | CCC1C2CC(C=O)C12 | true | CCC1CC2C(CC)C12 | C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
100,288 | 1.79146 | 1.40266 | 1.09064 | 1.0801 | 76.91 | -0.2551 | 0.0473 | 0.3024 | 1,276.6335 | 0.202989 | -462.555552 | -462.544267 | -462.543323 | -462.591942 | 41.759 | CC(C)C(O)(CO)CO | CC(C)C(O)(CO)CO | true | CCC(C)(CC)C(C)C | 134.175 | 33.9594 | -0.6419 | 3 | 3 | |
4,110 | 2.94275 | 1.84486 | 1.19361 | 1.5792 | 67.24 | -0.2482 | 0.0017 | 0.25 | 987.7314 | 0.142191 | -400.973483 | -400.965489 | -400.964545 | -401.005869 | 29.942 | ON=C1CCCC1O | ON=C1CCCC1O | true | CCC1CCCC1C | N=C1CCCC1 | 115.132 | 29.0793 | 0.3614 | 3 | 2 |
39,554 | 2.81115 | 2.2364 | 1.74291 | 1.95 | 71.17 | -0.2309 | -0.009 | 0.2219 | 818.6992 | 0.128248 | -400.748436 | -400.742477 | -400.741533 | -400.778459 | 25.083 | O1C=NC2C3C=CC1C23 | C1=CC2C3N=COC1C23 | false | C1CC2CCC3C(C1)C23 | C1=CC2C3N=COC1C23 | 121.139 | 33.273 | 0.5979 | 2 | 0 |
128,657 | 2.23817 | 1.49172 | 0.91041 | 1.7538 | 80.98 | -0.2015 | 0.0354 | 0.2369 | 1,301.6909 | 0.158724 | -419.229513 | -419.21959 | -419.218646 | -419.265918 | 34.048 | COC1=NN(C)C=C1C | COc1nn(C)cc1C | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 126.159 | 34.497 | 0.73712 | 3 | 0 |
123,644 | 4.19052 | 1.61596 | 1.2698 | 6.109 | 70.46 | -0.2459 | -0.001 | 0.2449 | 936.4821 | 0.117315 | -412.959995 | -412.953944 | -412.952999 | -412.990432 | 24.184 | C1C2NC2C2=CN=NN12 | c1nnn2c1C1NC1C2 | false | C1CC2CC3CC3C2C1 | c1nnn2c1C1NC1C2 | 122.131 | 29.6867 | -0.6954 | 4 | 1 |
125,152 | 2.72855 | 1.56159 | 0.99934 | 2.3022 | 66.59 | -0.275 | -0.0687 | 0.2063 | 1,098.3426 | 0.099943 | -470.026177 | -470.017676 | -470.016732 | -470.059828 | 30.038 | CC1=C(ON=N1)C(N)=O | Cc1nnoc1C(N)=O | false | CC(C)C1CCCC1C | c1conn1 | 127.103 | 27.5529 | -0.52308 | 4 | 1 |
36,372 | 4.71205 | 0.75335 | 0.69449 | 4.7404 | 81.49 | -0.2594 | 0.0373 | 0.2967 | 1,613.1282 | 0.159642 | -382.044558 | -382.035554 | -382.03461 | -382.07966 | 32.802 | N#CCC1NC1C1CC1 | N#CCC1NC1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1C1CN1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
42,680 | 3.26831 | 1.70742 | 1.28534 | 4.9349 | 67.49 | -0.2365 | -0.0934 | 0.1431 | 932.7536 | 0.102158 | -436.628011 | -436.621616 | -436.620671 | -436.658891 | 25.047 | O=C1C2C3CN2C3C1=O | O=C1C(=O)C2C3CN2C13 | false | CC1C(C)C2C3CC2C13 | O=C1C(=O)C2C3CN2C13 | 123.111 | 27.786 | -1.1792 | 3 | 0 |
44,364 | 3.5419 | 1.61731 | 1.35639 | 2.7647 | 66.74 | -0.2535 | 0.0056 | 0.2591 | 932.7392 | 0.126879 | -437.876641 | -437.870168 | -437.869224 | -437.907599 | 26.078 | O=C1CC2C3C(CN23)O1 | O=C1CC2C3C(CN23)O1 | true | CC1CC2CC3C(C1)C23 | O=C1CC2C3C(CN23)O1 | 125.127 | 28.779 | -0.6317 | 3 | 0 |
51,532 | 6.81613 | 0.64611 | 0.63554 | 2.1835 | 77.16 | -0.2576 | -0.0294 | 0.2282 | 1,716.793 | 0.145829 | -439.076567 | -439.067305 | -439.066361 | -439.112763 | 32.171 | N=COC1CC(C1)C=O | N=COC1CC(C=O)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 127.143 | 32.4447 | 0.58757 | 3 | 1 |
67,838 | 2.25316 | 2.10453 | 1.54931 | 1.7016 | 79.02 | -0.2368 | 0.026 | 0.2627 | 952.4953 | 0.159879 | -385.862634 | -385.855205 | -385.854261 | -385.894007 | 30.277 | CC12C=CCC1C1OC21 | CC12C=CCC1C1OC12 | false | CC12CCCC1C1CC12 | C1=CC2C(C1)C1OC21 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
43,657 | 3.20019 | 1.32148 | 1.04581 | 4.7521 | 63.63 | -0.2922 | -0.064 | 0.2281 | 1,079.8951 | 0.076404 | -472.617674 | -472.6101 | -472.609156 | -472.650513 | 27.314 | N=C1OC(OC1=O)C#C | C#CC1OC(=N)C(=O)O1 | false | CCC1CC(C)C(C)C1 | N=C1OCOC1=O | 125.083 | 27.5247 | -0.50363 | 4 | 1 |
84,020 | 2.0948 | 1.58611 | 1.38256 | 1.0543 | 77.69 | -0.2398 | 0.0662 | 0.306 | 1,088.583 | 0.183779 | -424.22245 | -424.213868 | -424.212924 | -424.254927 | 34.49 | OC1C2CCCCC12O | OC1C2CCCCC12O | true | CC1C2CCCCC12C | C1CCC2CC2C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
51,514 | 4.18485 | 0.99029 | 0.85298 | 3.3231 | 73.25 | -0.2702 | -0.0502 | 0.22 | 1,306.9061 | 0.112978 | -453.960601 | -453.952687 | -453.951742 | -453.99414 | 28.497 | N=COC1OC(=N)C=C1 | N=COC1C=CC(=N)O1 | false | CCCC1CCC(C)C1 | N=C1C=CCO1 | 126.115 | 31.6084 | 0.49984 | 4 | 2 |
117,805 | 2.58371 | 0.96554 | 0.84395 | 2.6399 | 71.86 | -0.2591 | 0.0265 | 0.2856 | 1,420.0937 | 0.157728 | -456.336308 | -456.325688 | -456.324744 | -456.372058 | 37.801 | NC(CO)(CCO)C#N | N#CC(N)(CO)CCO | false | CCCC(C)(CC)CC | 130.147 | 31.32 | -1.41782 | 4 | 3 | |
80,027 | 2.36669 | 2.0398 | 1.40191 | 1.4618 | 76.12 | -0.2194 | 0.0074 | 0.2268 | 968.6053 | 0.147232 | -401.855961 | -401.848461 | -401.847516 | -401.887422 | 30.249 | CN1C2C=CC1C21CO1 | CN1C2C=CC1C21CO1 | true | CC1C2CCC1C21CC1 | C1=CC2NC1C21CO1 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
7,578 | 2.97572 | 1.58284 | 1.48974 | 1.5543 | 77.37 | -0.2386 | 0.0762 | 0.3147 | 1,026.6282 | 0.198642 | -350.202514 | -350.193115 | -350.192171 | -350.236271 | 35.076 | CC(C)C1(C)CCO1 | CC(C)C1(C)CCO1 | true | CC(C)C1(C)CCC1 | C1COC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
59,700 | 2.07935 | 1.38868 | 0.927 | 1.288 | 79.17 | -0.248 | -0.0344 | 0.2136 | 1,313.009 | 0.180225 | -424.221202 | -424.211249 | -424.210305 | -424.256825 | 35.647 | CC(C)C1OCC1C=O | CC(C)C1OCC1C=O | true | CCC1CCC1C(C)C | C1COC1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
41,078 | 4.20728 | 1.88227 | 1.68609 | 2.9759 | 70.73 | -0.2288 | 0.0605 | 0.2893 | 814.3839 | 0.126404 | -400.597857 | -400.592256 | -400.591311 | -400.627455 | 24.292 | C1OC2C3C4C5C4C12N35 | C1OC2C3C4C5C4C12N35 | true | C1CC23C1C1C4C(C42)C13 | C1OC2C3C4C5C4C12N35 | 121.139 | 28.866 | -0.55 | 2 | 0 |
119,418 | 3.2829 | 0.89735 | 0.81929 | 1.8035 | 86.68 | -0.2232 | 0.0796 | 0.3028 | 1,549.1528 | 0.204101 | -388.263906 | -388.253946 | -388.253002 | -388.299052 | 37.137 | CCCC12CC1(C)OC2 | CCCC12COC1(C)C2 | false | CCCC12CCC1(C)C2 | C1OC2CC12 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
63,003 | 2.38238 | 1.74641 | 1.5127 | 2.4195 | 81.15 | -0.221 | 0.0694 | 0.2904 | 1,017.4844 | 0.18392 | -383.22427 | -383.216162 | -383.215218 | -383.256129 | 33.311 | CC1(C)C2NC2C2NC12 | CC1(C)C2NC2C2NC21 | false | CC1(C)C2CC2C2CC21 | C1C2NC2C2NC12 | 124.187 | 35.2044 | -0.293 | 2 | 2 |
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