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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
117,477 | 6.07707 | 0.58945 | 0.56533 | 3.54 | 68.15 | -0.2658 | -0.0376 | 0.2283 | 1,918.5478 | 0.131259 | -496.115419 | -496.105031 | -496.104087 | -496.153737 | 33.578 | COCC(=O)OCC=O | COCC(=O)OCC=O | true | CCCCC(C)CCC | 132.115 | 28.899 | -0.6251 | 4 | 0 | |
21,030 | 3.90305 | 1.71695 | 1.21358 | 3.0211 | 72.62 | -0.2013 | 0.0439 | 0.2452 | 998.6029 | 0.142988 | -360.071111 | -360.062541 | -360.061596 | -360.10413 | 30.62 | CN1N=C(C)C=C1N | Cc1cc(N)n(C)n1 | false | CC1CC(C)C(C)C1 | c1cn[nH]c1 | 111.148 | 32.3574 | 0.31072 | 3 | 1 |
27,874 | 1.94708 | 1.76825 | 0.94283 | 1.835 | 86.44 | -0.2366 | -0.0269 | 0.2097 | 1,274.813 | 0.15833 | -382.157565 | -382.147879 | -382.146935 | -382.194232 | 33.625 | CC1=CC(C)=NC(C)=N1 | Cc1cc(C)nc(C)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 122.171 | 36.243 | 1.40186 | 2 | 0 |
120,380 | 3.00976 | 0.9723 | 0.79787 | 1.6133 | 82.87 | -0.2432 | 0.0248 | 0.268 | 1,513.6781 | 0.194345 | -404.377423 | -404.367706 | -404.366762 | -404.413504 | 35.269 | CCCC1N=COC1C | CCCC1N=COC1C | true | CCCC1CCCC1C | C1=NCCO1 | 127.187 | 37.735 | 1.6021 | 2 | 0 |
124,931 | 3.30816 | 1.27613 | 0.93153 | 3.483 | 81.04 | -0.2484 | -0.0299 | 0.2186 | 1,219.3745 | 0.121984 | -400.728806 | -400.719619 | -400.718675 | -400.763514 | 32.455 | CC1=C(C)C(=NO1)C#C | C#Cc1noc(C)c1C | false | CCC1CCC(C)C1C | c1cnoc1 | 121.139 | 33.912 | 1.27274 | 2 | 0 |
47,485 | 2.68288 | 1.53921 | 1.1221 | 2.8145 | 77.16 | -0.2256 | 0.0185 | 0.2441 | 1,117.544 | 0.161436 | -419.192569 | -419.184628 | -419.183684 | -419.225226 | 31.213 | N=C1CNCC2(CC2)O1 | N=C1CNCC2(CC2)O1 | true | CC1CCCC2(CC2)C1 | N=C1CNCC2(CC2)O1 | 126.159 | 33.6464 | 0.11607 | 3 | 2 |
53,457 | 3.83157 | 0.53311 | 0.48191 | 1.6096 | 89.48 | -0.2452 | 0.0367 | 0.2819 | 2,293.0433 | 0.15531 | -385.835842 | -385.824371 | -385.823427 | -385.875799 | 38.462 | CC#CCC#CC(C)O | CC#CCC#CC(C)O | true | CCCCCCC(C)C | 122.167 | 37.5238 | 0.784 | 1 | 1 | |
92,275 | 3.87014 | 1.29863 | 1.08337 | 1.2852 | 86.12 | -0.2145 | -0.0196 | 0.1949 | 1,153.1162 | 0.160755 | -385.906798 | -385.899201 | -385.898256 | -385.93879 | 30.186 | CC1OC2CC=CC2=C1 | CC1C=C2C=CCC2O1 | false | CC1CC2CCCC2C1 | C1=CC2=CCOC2C1 | 122.167 | 36.175 | 1.66 | 1 | 0 |
74,541 | 3.17861 | 1.47369 | 1.33722 | 0.2411 | 89.57 | -0.207 | 0.0203 | 0.2273 | 1,077.8855 | 0.183649 | -349.858317 | -349.850795 | -349.849851 | -349.889712 | 31.697 | CC1=CC23CCC2C1C3 | CC1=CC23CCC2C1C3 | true | CC1CC23CCC2C1C3 | C1=CC23CCC2C1C3 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
18,682 | 3.05757 | 2.33581 | 1.5102 | 3.3447 | 64.48 | -0.231 | -0.0179 | 0.2131 | 831.2502 | 0.132049 | -383.742942 | -383.736231 | -383.735287 | -383.773957 | 25.809 | O=C1COCC2CC12 | O=C1COCC2CC12 | true | CC1CCCC2CC12 | O=C1COCC2CC12 | 112.128 | 27.423 | 0.2218 | 2 | 0 |
91,728 | 2.60502 | 1.67492 | 1.50202 | 2.4545 | 71.62 | -0.2599 | 0.0235 | 0.2834 | 962.195 | 0.1509 | -439.112333 | -439.105279 | -439.104335 | -439.143618 | 28.984 | OC1CC2CC1OC2=N | N=C1OC2CC1CC2O | false | CC1CC2CC1CC2C | N=C1OC2CCC1C2 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
133,136 | 2.35518 | 1.87184 | 1.04979 | 5.6395 | 72.07 | -0.2233 | -0.0538 | 0.1695 | 1,050.8036 | 0.100568 | -474.124801 | -474.11683 | -474.115886 | -474.157602 | 29.03 | CC1=C(F)C(=N)N=NN1 | Cc1[nH]nnc(=N)c1F | false | CC1CCCC(C)C1C | N=c1cc[nH]nn1 | 128.11 | 26.9324 | -0.26831 | 3 | 2 |
42,091 | 3.59845 | 1.2348 | 1.22715 | 1.3064 | 78.26 | -0.2431 | 0.0259 | 0.2689 | 1,119.3618 | 0.173966 | -403.183088 | -403.175116 | -403.174172 | -403.217174 | 30.005 | C1CCC2(C1)COC=N2 | C1=NC2(CCCC2)CO1 | false | C1CCC2(C1)CCCC2 | C1=NC2(CCCC2)CO1 | 125.171 | 35.643 | 1.3577 | 2 | 0 |
54,271 | 2.84734 | 1.2713 | 1.13584 | 3.0195 | 74.62 | -0.2401 | 0.0375 | 0.2776 | 1,169.3361 | 0.171141 | -440.340601 | -440.331091 | -440.330146 | -440.375805 | 35.446 | NC(=O)C1(O)CCCC1 | NC(=O)C1(O)CCCC1 | true | CC(C)C1(C)CCCC1 | C1CCCC1 | 129.159 | 32.6122 | -0.2232 | 2 | 2 |
131,227 | 5.4653 | 1.27727 | 1.03531 | 5.5321 | 66.14 | -0.1949 | 0.0109 | 0.2059 | 1,037.3863 | 0.09148 | -448.919228 | -448.911952 | -448.911008 | -448.95085 | 27.222 | OC1=CC2=C(NN=N2)N1 | Oc1cc2nn[nH]c2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2nn[nH]c2[nH]1 | 124.103 | 29.9042 | -0.0084 | 3 | 3 |
79,121 | 3.98893 | 1.33237 | 1.13808 | 2.0198 | 76.65 | -0.218 | -0.0176 | 0.2004 | 1,088.4879 | 0.148417 | -401.900125 | -401.892878 | -401.891934 | -401.931651 | 29.037 | CN1C2C3CC(=O)C2C13 | CN1C2C3CC(=O)C2C31 | false | CC1CC2C3C(C)C2C13 | O=C1CC2C3NC2C13 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
116,274 | 2.2905 | 1.23998 | 0.85548 | 4.2394 | 83.85 | -0.2349 | 0.0299 | 0.2648 | 1,399.8384 | 0.195484 | -404.397791 | -404.388415 | -404.38747 | -404.432496 | 34.554 | CCC1CCCN1C=O | CCC1CCCN1C=O | true | CCC1CCCC1CC | C1CCNC1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
37,120 | 3.65619 | 1.6146 | 1.52416 | 1.9475 | 73.6 | -0.1928 | 0.0724 | 0.2652 | 927.4004 | 0.149515 | -401.844328 | -401.83762 | -401.836676 | -401.874953 | 28.294 | C1C23CCOC12C1NC31 | C1CC23CC2(O1)C1NC13 | false | C1CC23CC2(C1)C1CC13 | C1CC23CC2(O1)C1NC13 | 123.155 | 31.0617 | -0.1104 | 2 | 1 |
118,822 | 2.57021 | 0.87635 | 0.74474 | 4.3542 | 81.41 | -0.2455 | -0.0196 | 0.2259 | 1,603.0989 | 0.17934 | -424.227093 | -424.216712 | -424.215768 | -424.262918 | 37.583 | CCCC1(O)CC1C=O | CCCC1(O)CC1C=O | true | CCCC1(C)CC1CC | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
21,858 | 3.94702 | 1.90455 | 1.28466 | 3.4887 | 66 | -0.2072 | -0.0483 | 0.1589 | 869.1387 | 0.097719 | -394.790343 | -394.783767 | -394.782823 | -394.820915 | 25.37 | OC1=CC(=N)NN=C1 | N=c1cc(O)cn[nH]1 | false | CC1CCCC(C)C1 | N=c1cccn[nH]1 | 111.104 | 26.1072 | -0.40523 | 3 | 3 |
91,458 | 2.42518 | 1.87206 | 1.39536 | 1.1902 | 81.58 | -0.2353 | 0.0161 | 0.2514 | 1,017.3396 | 0.184311 | -387.103031 | -387.095119 | -387.094175 | -387.134634 | 33.104 | CC1CC2CC1(O)C=C2 | CC1CC2C=CC1(O)C2 | false | CC1CC2CCC1(C)C2 | C1=CC2CCC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
98,722 | 2.97999 | 1.18744 | 0.996 | 4.3662 | 67.6 | -0.2819 | -0.0022 | 0.2797 | 1,197.4736 | 0.11156 | -453.956032 | -453.947094 | -453.946149 | -453.990618 | 30.496 | COC(=O)N1CC1C#N | COC(=O)N1CC1C#N | true | CCC(C)C1CC1CC | C1CN1 | 126.115 | 28.512 | -0.03942 | 3 | 0 |
76,974 | 2.29481 | 1.21564 | 0.9215 | 3.0943 | 82.67 | -0.2348 | -0.0284 | 0.2065 | 1,331.8557 | 0.168961 | -403.108272 | -403.098869 | -403.097925 | -403.143118 | 34.505 | CC1C(C=O)N1C1CC1 | CC1C(C=O)N1C1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1N1CC1 | 125.171 | 34.175 | 0.4204 | 2 | 0 |
70,268 | 3.74625 | 1.08352 | 0.95584 | 4.4061 | 75.95 | -0.2713 | 0.0343 | 0.3056 | 1,229.6887 | 0.14882 | -401.963501 | -401.955415 | -401.95447 | -401.995964 | 31.587 | OC12CC1CC(C2)C#N | N#CC1CC2CC2(O)C1 | false | CCC1CC2CC2(C)C1 | C1CC2CC2C1 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
9,889 | 4.94737 | 1.0497 | 0.98582 | 4.0326 | 69.93 | -0.2737 | 0.01 | 0.2837 | 1,214.2721 | 0.152136 | -384.953338 | -384.944634 | -384.94369 | -384.987424 | 31.03 | CC1(COC=O)CC1 | CC1(COC=O)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 114.144 | 29.357 | 0.9595 | 2 | 0 |
37,359 | 2.58863 | 1.92191 | 1.79131 | 1.2046 | 76.47 | -0.2233 | 0.0819 | 0.3052 | 904.1837 | 0.175386 | -403.119162 | -403.11263 | -403.111686 | -403.149575 | 28.311 | C1C2C3CC(CCO3)N12 | C1CC2CC(O1)C1CN21 | false | C1CC2CC(C1)C1CC21 | C1CC2CC(O1)C1CN21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
35,407 | 3.08957 | 1.55094 | 1.30437 | 4.776 | 75.22 | -0.2419 | 0.0164 | 0.2583 | 993.2177 | 0.138034 | -380.810632 | -380.803543 | -380.802599 | -380.842134 | 28.423 | N#CC1NC2C3CC3C12 | N#CC1NC2C3CC3C12 | true | CCC1CC2C3CC3C12 | C1NC2C1C1CC12 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
15,981 | 3.8032 | 1.6137 | 1.26482 | 2.1537 | 72.62 | -0.2416 | 0.0298 | 0.2714 | 998.0894 | 0.141802 | -363.842125 | -363.834092 | -363.833148 | -363.874985 | 28.792 | CN=C1OCC11CC1 | CN=C1OCC12CC2 | false | CCC1CCC12CC2 | N=C1OCC12CC2 | 111.144 | 30.978 | 0.8251 | 2 | 0 |
35,030 | 2.9664 | 1.39443 | 1.36336 | 0.6936 | 86.71 | -0.2515 | 0.0554 | 0.3069 | 1,077.2887 | 0.185525 | -349.949623 | -349.941869 | -349.940925 | -349.9815 | 31.884 | C#CC1C2CCC1CC2 | C#CC1C2CCC1CC2 | true | CCC1C2CCC1CC2 | C1CC2CCC1C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
49,783 | 2.21794 | 1.61196 | 1.00665 | 3.1011 | 69.45 | -0.2709 | -0.0437 | 0.2273 | 1,109.1298 | 0.102133 | -432.906872 | -432.898959 | -432.898015 | -432.940393 | 27.483 | O=CN1C=NCC1C#N | N#CC1CN=CN1C=O | false | CCC1CCCC1CC | C1=NCCN1 | 123.115 | 30.663 | -0.62112 | 3 | 0 |
46,217 | 3.13785 | 1.59124 | 1.26064 | 3.2217 | 68.68 | -0.2574 | -0.0072 | 0.2502 | 992.3453 | 0.125466 | -437.855647 | -437.848454 | -437.84751 | -437.887419 | 27.391 | O=C1OCC11C2CCN12 | O=C1OCC12C1CCN12 | false | CC1CCC12C1CCC12 | O=C1OCC12C1CCN12 | 125.127 | 28.801 | -0.6301 | 3 | 0 |
68,857 | 2.39742 | 1.79241 | 1.33697 | 1.6835 | 81.2 | -0.2478 | 0.0904 | 0.3382 | 1,060.3956 | 0.182143 | -387.090786 | -387.082261 | -387.081317 | -387.123201 | 34.015 | CC12CC3CC3C1(C)O2 | CC12CC3CC3C1(C)O2 | true | CC12CC3CC3C1(C)C2 | C1C2CC2C2OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
71,391 | 3.06201 | 1.34847 | 1.28277 | 0.294 | 89.54 | -0.2382 | 0.0926 | 0.3308 | 1,158.8477 | 0.205057 | -351.119725 | -351.110829 | -351.109885 | -351.15227 | 36.097 | CC12CC3C1C2C3(C)C | CC1(C)C2CC3(C)C2C13 | false | CC1(C)C2CC3(C)C2C13 | C1C2CC3C1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
16,282 | 3.37012 | 1.81827 | 1.45562 | 4.2529 | 66.54 | -0.2778 | -0.0034 | 0.2743 | 885.3561 | 0.118338 | -362.63967 | -362.632355 | -362.631411 | -362.671156 | 27.209 | CC1CC2OC12C#N | CC1CC2OC12C#N | true | CCC12CC1CC2C | C1CC2OC12 | 109.128 | 26.998 | 0.68738 | 2 | 0 |
52,439 | 5.90193 | 0.47533 | 0.46357 | 3.6041 | 83.64 | -0.252 | 0.0303 | 0.2824 | 2,298.3401 | 0.168973 | -403.146338 | -403.135671 | -403.134726 | -403.184695 | 36.811 | O=CNCCCCC#C | C#CCCCCNC=O | false | CCCCCCCCC | 125.171 | 36.7507 | 0.5359 | 1 | 1 | |
71,140 | 3.01936 | 1.64505 | 1.33574 | 2.7931 | 75.46 | -0.2438 | -0.0213 | 0.2225 | 993.879 | 0.148417 | -401.946029 | -401.938674 | -401.93773 | -401.977495 | 29.651 | CC12CC3C(N13)C(=O)C2 | CC12CC(=O)C3C(C1)N32 | false | CC1CC2(C)CC3C1C32 | O=C1CC2CC3C1N23 | 123.155 | 32.061 | 0.1744 | 2 | 0 |
10,549 | 2.67468 | 1.84721 | 1.31135 | 3.7373 | 65.64 | -0.2763 | 0.012 | 0.2883 | 958.9734 | 0.130028 | -379.887173 | -379.878753 | -379.877809 | -379.920812 | 29.394 | COCC1(CN1)C#N | COCC1(C#N)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 112.132 | 28.2227 | -0.50162 | 3 | 1 |
75,176 | 4.46274 | 0.93482 | 0.80287 | 0.854 | 91.79 | -0.2324 | 0.0278 | 0.2603 | 1,456.7047 | 0.182475 | -349.951497 | -349.942356 | -349.941411 | -349.98506 | 35.358 | CC1=CCC(CC1)C#C | C#CC1CC=C(C)CC1 | false | CCC1CCC(C)CC1 | C1=CCCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
48,901 | 3.04384 | 1.49105 | 1.1463 | 1.2168 | 67.64 | -0.2508 | -0.0542 | 0.1966 | 1,016.0456 | 0.099698 | -436.595699 | -436.588507 | -436.587563 | -436.627831 | 26.708 | O=CC12CN3C1C(=O)C23 | O=CC12CN3C1C(=O)C32 | false | CCC12CC3C1C(C)C32 | O=C1C2C3CN2C13 | 123.111 | 27.786 | -1.1792 | 3 | 0 |
64,696 | 4.41334 | 0.80286 | 0.77755 | 2.8266 | 83.81 | -0.2477 | -0.0213 | 0.2264 | 1,492.5515 | 0.155896 | -385.859208 | -385.849399 | -385.848455 | -385.894087 | 36.009 | CC1(CC#C)CC1C=O | C#CCC1(C)CC1C=O | false | CCCC1(C)CC1CC | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
41,445 | 2.86082 | 2.20267 | 1.7011 | 1.2393 | 71.59 | -0.2152 | 0.0691 | 0.2843 | 841.5178 | 0.136635 | -421.696023 | -421.689689 | -421.688745 | -421.726254 | 26.925 | C1CC23OCC4C2OC134 | C1OC23CCC24OC3C14 | false | C1CC23CCC24CC3C14 | C1OC23CCC24OC3C14 | 124.139 | 29.011 | 0.3166 | 2 | 0 |
9,994 | 2.79978 | 1.4322 | 0.9964 | 1.9151 | 64.57 | -0.2621 | -0.0551 | 0.207 | 1,104.7977 | 0.091473 | -398.550724 | -398.542002 | -398.541057 | -398.585751 | 28.925 | N=COC(C=O)C#C | C#CC(C=O)OC=N | false | CCCC(CC)CC | 111.1 | 28.5537 | -0.18923 | 3 | 1 | |
59,104 | 2.02504 | 1.62304 | 1.00759 | 3.4274 | 80.54 | -0.2177 | 0.0319 | 0.2496 | 1,237.4083 | 0.1813 | -420.415667 | -420.405707 | -420.404763 | -420.450438 | 36.521 | CC1NC(=O)C1N(C)C | CC1NC(=O)C1N(C)C | true | CC(C)C1C(C)CC1C | O=C1CCN1 | 128.175 | 35.0797 | -0.5651 | 2 | 1 |
35,792 | 3.62477 | 1.15777 | 0.97591 | 4.198 | 75.34 | -0.2772 | 0.0347 | 0.3119 | 1,196.5883 | 0.150037 | -401.966105 | -401.958423 | -401.957479 | -401.998434 | 29.639 | N#CC1CCC2OC2C1 | N#CC1CCC2OC2C1 | true | CCC1CCC2CC2C1 | C1CCC2OC2C1 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
68,264 | 2.43517 | 1.49789 | 1.44453 | 2.6439 | 78.46 | -0.2435 | 0.0405 | 0.284 | 1,035.4093 | 0.146091 | -401.848049 | -401.839593 | -401.838648 | -401.880514 | 33.584 | CC12CC(N1)C2(O)C#C | C#CC1(O)C2CC1(C)N2 | false | CCC1(C)C2CC1(C)C2 | C1C2CC1N2 | 123.155 | 33.7285 | -0.5151 | 2 | 2 |
51,062 | 5.48832 | 1.08176 | 1.064 | 2.4623 | 65.16 | -0.2326 | -0.0112 | 0.2215 | 1,101.4312 | 0.09961 | -436.564318 | -436.557364 | -436.556419 | -436.596393 | 25.944 | O=COC12C3C4C1N4C23 | O=COC12C3C4C1N4C32 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 123.111 | 26.573 | -1.0234 | 3 | 0 |
41,592 | 2.79438 | 1.7519 | 1.6269 | 1.0103 | 76.31 | -0.2088 | 0.0765 | 0.2853 | 943.8586 | 0.174612 | -403.101585 | -403.094677 | -403.093733 | -403.132736 | 28.422 | C1CN2C1C1OCCC21 | C1CC2C(O1)C1CCN21 | false | C1CC2C(C1)C1CCC21 | C1CC2C(O1)C1CCN21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
24,673 | 4.81665 | 1.19497 | 1.02201 | 1.5917 | 69.62 | -0.2758 | -0.0606 | 0.2152 | 1,106.0042 | 0.103378 | -432.886976 | -432.880094 | -432.87915 | -432.918971 | 24.95 | C1OC1C1=NC=NC=N1 | c1ncnc(C2CO2)n1 | false | C1CCC(C2CC2)CC1 | c1ncnc(C2CO2)n1 | 123.115 | 28.52 | -0.0571 | 4 | 0 |
98,457 | 2.14272 | 1.25191 | 0.93192 | 2.618 | 86.49 | -0.2389 | -0.0065 | 0.2324 | 1,396.8064 | 0.203701 | -388.311767 | -388.301298 | -388.300354 | -388.347518 | 38.587 | CCC(=O)C1(CC)CC1 | CCC(=O)C1(CC)CC1 | true | CCC(C)C1(CC)CC1 | C1CC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
113,768 | 2.96119 | 1.04546 | 0.8416 | 1.746 | 73.99 | -0.2482 | -0.0351 | 0.2132 | 1,369.5292 | 0.156548 | -460.140083 | -460.130463 | -460.129519 | -460.174973 | 34.722 | COC1CC1C(O)C=O | COC1CC1C(O)C=O | true | CCC(C)C1CC1CC | C1CC1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
54,332 | 2.44766 | 1.27357 | 0.97679 | 4.7084 | 72.45 | -0.2382 | -0.0148 | 0.2234 | 1,227.5951 | 0.145678 | -439.116061 | -439.106357 | -439.105413 | -439.151801 | 34.662 | NC(=O)C1(CC=O)CC1 | NC(=O)C1(CC=O)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 127.143 | 31.5424 | -0.1591 | 2 | 1 |
67,443 | 2.3269 | 2.09271 | 1.88557 | 2.6434 | 67.65 | -0.2323 | -0.0303 | 0.202 | 844.552 | 0.125126 | -437.808859 | -437.802086 | -437.801141 | -437.83953 | 27.721 | OC12C3CC1OC2=NC3 | OC12C3=NCC1CC2O3 | false | CC12C3CCC1CC2C3 | C1N=C2OC3CC1C23 | 125.127 | 30.2318 | -0.4517 | 3 | 1 |
13,791 | 3.18841 | 1.67466 | 1.21761 | 3.2353 | 69.28 | -0.2431 | 0.0425 | 0.2856 | 1,022.2296 | 0.153877 | -381.140463 | -381.131876 | -381.130932 | -381.173544 | 31.673 | CCC1CN1C(N)=O | CCC1CN1C(N)=O | true | CCC1CC1C(C)C | C1CN1 | 114.148 | 30.3684 | 0.1593 | 1 | 1 |
130,681 | 5.47417 | 1.33764 | 1.07496 | 4.0977 | 61.58 | -0.2182 | 0.0068 | 0.225 | 993.3077 | 0.080756 | -468.839959 | -468.833335 | -468.832391 | -468.871141 | 24.688 | O=C1NC2=C(O1)C=NN2 | O=c1[nH]c2[nH]ncc2o1 | false | CC1CC2CCCC2C1 | O=c1[nH]c2[nH]ncc2o1 | 125.087 | 28.9804 | -0.1558 | 3 | 2 |
32,467 | 2.98693 | 1.11299 | 0.85692 | 3.2306 | 82.08 | -0.1816 | 0.0352 | 0.2168 | 1,389.9301 | 0.158279 | -419.23662 | -419.226752 | -419.225808 | -419.272666 | 34.54 | CCC1=CNC(O1)=NC | CCc1c[nH]c(=NC)o1 | false | CCC1CCC(CC)C1 | N=c1[nH]cco1 | 126.159 | 33.9237 | 0.7006 | 2 | 1 |
62,030 | 4.39811 | 0.65961 | 0.59558 | 2.6307 | 70.07 | -0.25 | -0.0383 | 0.2117 | 1,779.8349 | 0.14467 | -476.267279 | -476.256828 | -476.255884 | -476.304672 | 35.812 | NC(=O)CCC(O)C=O | NC(=O)CCC(O)C=O | true | CCC(C)CCC(C)C | 131.131 | 30.4992 | -1.1883 | 3 | 2 | |
18,412 | 3.32846 | 2.23683 | 1.49813 | 0.3571 | 59.43 | -0.2671 | 0.064 | 0.3311 | 822.9556 | 0.132478 | -420.842851 | -420.836397 | -420.835453 | -420.873393 | 25.126 | C1OCC2OC2CO1 | C1OCC2OC2CO1 | true | C1CCC2CC2CC1 | C1OCC2OC2CO1 | 116.116 | 25.432 | -0.2419 | 3 | 0 |
36,144 | 3.70553 | 1.06529 | 0.95973 | 4.1365 | 82.38 | -0.2784 | 0.0359 | 0.3144 | 1,276.1197 | 0.173046 | -366.038723 | -366.030507 | -366.029563 | -366.071795 | 31.872 | N#CCC12CC1CCC2 | N#CCC12CCCC1C2 | false | CCCC12CCCC1C2 | C1CC2CC2C1 | 121.183 | 34.621 | 2.09028 | 1 | 0 |
32,698 | 3.40316 | 1.0484 | 0.85286 | 3.7591 | 78.68 | -0.1722 | 0.0513 | 0.2235 | 1,376.1291 | 0.147639 | -435.282427 | -435.27307 | -435.272126 | -435.317368 | 34.167 | CCN=C1NC=C(N)O1 | CCN=c1[nH]cc(N)o1 | false | CCCC1CCC(C)C1 | N=c1[nH]cco1 | 127.147 | 33.5751 | 0.1105 | 3 | 2 |
11,717 | 6.32476 | 1.36842 | 1.25756 | 1.6968 | 65.07 | -0.2502 | 0.0115 | 0.2617 | 937.7642 | 0.105386 | -382.460625 | -382.453386 | -382.452442 | -382.491939 | 27.687 | OC1CC2(OC12)C#C | C#CC12CC(O)C1O2 | false | CCC12CC(C)C1C2 | C1CC2OC12 | 110.112 | 27.0608 | -0.4782 | 2 | 1 |
8,973 | 5.63518 | 1.0399 | 0.88274 | 2.5353 | 54.67 | -0.342 | -0.0941 | 0.2479 | 1,151.7647 | 0.059158 | -413.485887 | -413.478233 | -413.477289 | -413.519385 | 24.726 | O=C(OCC#N)C#N | N#CCOC(=O)C#N | false | CCCCC(C)CC | 110.072 | 22.185 | -0.42324 | 4 | 0 | |
41,092 | 3.55607 | 1.85306 | 1.60846 | 1.8248 | 71.15 | -0.2443 | 0.062 | 0.3063 | 859.5919 | 0.138429 | -421.717147 | -421.711273 | -421.710329 | -421.747045 | 25.382 | C1C2OC3C1C21COC31 | C1C2OC3C1C21COC31 | true | C1C2C3CCC34C1CC24 | C1C2OC3C1C21COC31 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
103,576 | 2.24814 | 1.32695 | 1.22601 | 4.2532 | 72.19 | -0.2302 | -0.0218 | 0.2084 | 1,158.0983 | 0.155774 | -460.156076 | -460.146323 | -460.145379 | -460.190422 | 35.927 | COC1(C)CC(=O)C1O | COC1(C)CC(=O)C1O | true | CCC1(C)CC(C)C1C | O=C1CCC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
19,767 | 3.00635 | 2.77772 | 2.31108 | 1.3651 | 68.83 | -0.22 | 0.0824 | 0.3024 | 720.6806 | 0.15835 | -347.812025 | -347.8062 | -347.805256 | -347.841692 | 24.497 | C1C2C3CCC1OC23 | C1CC2C3CC1OC23 | false | C1CC2C3CC1CC23 | C1CC2C3CC1OC23 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
10,956 | 5.21644 | 1.24163 | 1.13467 | 1.756 | 75.34 | -0.2424 | 0.0915 | 0.3339 | 1,139.0014 | 0.175757 | -348.98169 | -348.973187 | -348.972242 | -349.01443 | 32.018 | CCC1CC2(C)OC12 | CCC1CC2(C)OC12 | true | CCC1CC2(C)CC12 | C1CC2OC12 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
94,634 | 3.59483 | 0.75905 | 0.67732 | 1.3759 | 84.7 | -0.2441 | 0.0521 | 0.2963 | 1,683.8946 | 0.180512 | -387.042251 | -387.032248 | -387.031304 | -387.078261 | 36.182 | CC1OCC1CCC#C | C#CCCC1COC1C | false | CCCCC1CCC1C | C1COC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
30,553 | 3.38607 | 1.0806 | 0.82584 | 4.6826 | 75.32 | -0.1962 | -0.0056 | 0.1905 | 1,309.7686 | 0.113348 | -453.966627 | -453.958398 | -453.957454 | -453.999701 | 30.854 | NC=[NH+]C1=COC=C1[O-] | NC=[NH+]c1cocc1[O-] | false | CCCC1CCCC1C | c1ccoc1 | 126.115 | 29.0281 | -1.9477 | 2 | 2 |
119,917 | 2.84901 | 0.91233 | 0.85932 | 2.1423 | 87.85 | -0.2134 | 0.0768 | 0.2902 | 1,545.6274 | 0.213969 | -405.509973 | -405.498641 | -405.497697 | -405.546432 | 40.69 | COCC1N(C)C1(C)C | COCC1N(C)C1(C)C | true | CCCC1C(C)C1(C)C | C1CN1 | 129.203 | 37.506 | 0.7254 | 2 | 0 |
353 | 6.71474 | 2.47373 | 1.84838 | 1.0401 | 47.28 | -0.2515 | -0.0944 | 0.1571 | 641.1289 | 0.093575 | -306.392828 | -306.385878 | -306.384934 | -306.424157 | 22.634 | CCC(=O)C=O | CCC(=O)C=O | true | CCC(C)CC | 86.09 | 21.362 | 0.1644 | 2 | 0 | |
42,147 | 3.59691 | 0.74079 | 0.64234 | 3.6194 | 86 | -0.2605 | -0.0836 | 0.1769 | 1,662.1432 | 0.099076 | -399.459768 | -399.450815 | -399.449871 | -399.495216 | 30.931 | O=C(C#C)C#CC1CN1 | C#CC(=O)C#CC1CN1 | false | CCC(C)CCC1CC1 | C1CN1 | 119.123 | 33.4067 | -0.8361 | 2 | 1 |
101,470 | 3.3721 | 0.89776 | 0.74585 | 1.5332 | 81.64 | -0.2394 | 0.0736 | 0.313 | 1,551.1598 | 0.205677 | -425.428109 | -425.417967 | -425.417023 | -425.464007 | 36.689 | CC(CO)C1CCOC1 | CC(CO)C1CCOC1 | true | CCC(C)C1CCCC1 | C1CCOC1 | 130.187 | 35.1758 | 0.6513 | 2 | 1 |
120,491 | 2.54231 | 0.93584 | 0.85543 | 0.9393 | 89.57 | -0.2493 | 0.0745 | 0.3238 | 1,558.7863 | 0.227553 | -389.474882 | -389.464152 | -389.463208 | -389.510852 | 39.366 | COCC1CC(C)C1C | COCC1CC(C)C1C | true | CCCC1CC(C)C1C | C1CCC1 | 128.215 | 38.311 | 1.9249 | 1 | 0 |
69,396 | 3.97342 | 1.0923 | 0.97275 | 3.1563 | 82.16 | -0.24 | -0.0238 | 0.2162 | 1,248.9739 | 0.158784 | -385.89988 | -385.891449 | -385.890505 | -385.933131 | 32.16 | CC12CC1C(C=O)C=C2 | CC12C=CC(C=O)C1C2 | false | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
12,308 | 3.02759 | 2.21807 | 1.34392 | 3.7008 | 58.2 | -0.2421 | -0.0904 | 0.1517 | 858.8177 | 0.106938 | -419.696699 | -419.689646 | -419.688702 | -419.72865 | 25.557 | O=C1CCOCC1=O | O=C1CCOCC1=O | true | CC1CCCCC1C | O=C1CCOCC1=O | 114.1 | 25.45 | -0.4551 | 3 | 0 |
124,984 | 2.94786 | 1.21315 | 0.93161 | 1.4069 | 72.62 | -0.2492 | -0.0442 | 0.205 | 1,219.8214 | 0.122834 | -437.896168 | -437.887394 | -437.88645 | -437.931382 | 30.152 | CC1=C(CC=O)ON=C1 | Cc1cnoc1CC=O | false | CCCC1CCCC1C | c1cnoc1 | 125.127 | 31.008 | 0.72442 | 3 | 0 |
44,013 | 4.76019 | 1.61142 | 1.40759 | 1.9079 | 70.25 | -0.2532 | 0.0038 | 0.2571 | 888.7724 | 0.114496 | -416.684828 | -416.678937 | -416.677992 | -416.714871 | 24.755 | N=C1OC23CN4C2C1C34 | N=C1OC23CN4C2C1C43 | false | CC1CC23CC4C2C1C43 | N=C1OC23CN4C2C1C43 | 122.127 | 29.3147 | -0.57113 | 3 | 1 |
69,322 | 2.78674 | 1.34711 | 1.26757 | 1.4773 | 85.17 | -0.2434 | 0.0846 | 0.3281 | 1,171.8474 | 0.204689 | -388.304103 | -388.294713 | -388.293769 | -388.337235 | 37.171 | CC12CC1C(C)(C)OC2 | CC12COC(C)(C)C1C2 | false | CC1(C)CCC2(C)CC12 | C1OCC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
83,656 | 2.48411 | 1.69848 | 1.30279 | 0.818 | 74.9 | -0.2439 | 0.0576 | 0.3014 | 1,034.9882 | 0.15951 | -422.968725 | -422.960685 | -422.959741 | -423.001644 | 31.234 | OC1C2COC2C11CC1 | OC1C2COC2C12CC2 | false | CC1C2CCC2C12CC2 | C1OC2C1CC21CC1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
23,501 | 3.4673 | 1.53111 | 1.31143 | 0.4008 | 64.43 | -0.2461 | -0.0172 | 0.2289 | 942.3661 | 0.101221 | -473.700217 | -473.693726 | -473.692782 | -473.731173 | 25.879 | ON=C1C2OC3C2OC13 | ON=C1C2OC3C1OC23 | false | CCC1C2CC3C1CC23 | N=C1C2OC3C1OC23 | 127.099 | 26.5435 | -0.635 | 4 | 1 |
18,072 | 4.36747 | 1.48275 | 1.42942 | 3.5809 | 68.6 | -0.2432 | 0.0295 | 0.2727 | 932.8721 | 0.14332 | -363.854274 | -363.846825 | -363.845881 | -363.886989 | 27.535 | O=CNC1C2CCC12 | O=CNC1C2CCC21 | false | CCCC1C2CCC12 | C1CC2CC12 | 111.144 | 29.2017 | 0.1408 | 1 | 1 |
9,550 | 2.75292 | 1.543 | 1.43897 | 1.7676 | 77.68 | -0.2392 | 0.0762 | 0.3154 | 1,060.2786 | 0.198686 | -350.199407 | -350.189939 | -350.188995 | -350.233272 | 35.031 | CCC1(C)COC1C | CCC1(C)COC1C | true | CCC1(C)CCC1C | C1COC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
108,629 | 3.05098 | 1.10839 | 0.8296 | 3.3934 | 79.81 | -0.2328 | -0.0122 | 0.2206 | 1,356.883 | 0.157078 | -423.060281 | -423.050649 | -423.049705 | -423.095681 | 34.578 | CC1=C(CO)CC(=O)C1 | CC1=C(CO)CC(=O)C1 | true | CCC1CC(C)CC1C | O=C1CC=CC1 | 126.155 | 34.0268 | 0.6581 | 2 | 1 |
102,395 | 1.89925 | 1.39226 | 1.06709 | 4.2883 | 71.45 | -0.266 | 0.0259 | 0.2919 | 1,215.6938 | 0.159202 | -456.336258 | -456.32611 | -456.325166 | -456.371232 | 36.766 | NCC(CO)(CO)C#N | N#CC(CN)(CO)CO | false | CCC(CC)(CC)CC | 130.147 | 31.272 | -1.56032 | 4 | 3 | |
72,410 | 3.00058 | 1.62828 | 1.37228 | 1.5097 | 67.22 | -0.2432 | -0.0262 | 0.217 | 972.8212 | 0.135968 | -458.993958 | -458.986491 | -458.985547 | -459.025679 | 29.373 | CC12CC(=O)C(CO1)O2 | CC12CC(=O)C(CO1)O2 | true | CC1CC2(C)CCC1C2 | O=C1CC2OCC1O2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
77,330 | 2.46724 | 1.51682 | 1.1779 | 3.1679 | 75.71 | -0.2265 | 0.0261 | 0.2526 | 1,091.621 | 0.135964 | -417.988896 | -417.980119 | -417.979175 | -418.022545 | 32.094 | CN1C(COC1=N)C#C | C#CC1COC(=N)N1C | false | CCC1CCC(C)C1C | N=C1NCCO1 | 124.143 | 34.0627 | -0.11503 | 2 | 1 |
12,025 | 4.34428 | 1.39285 | 1.25528 | 0.8038 | 68.24 | -0.249 | 0.079 | 0.328 | 1,011.805 | 0.151962 | -384.901565 | -384.893235 | -384.892291 | -384.934026 | 31.408 | CC1(O)CC1C1CO1 | CC1(O)CC1C1CO1 | true | CC1(C)CC1C1CC1 | C1CC1C1CO1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
4,467 | 3.59321 | 1.69495 | 1.16718 | 0.4033 | 67.99 | -0.1719 | 0.0677 | 0.2396 | 995.8641 | 0.130622 | -379.953488 | -379.944877 | -379.943933 | -379.986192 | 31.502 | CC1=C(N)NC(O)=C1 | Cc1cc(O)[nH]c1N | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 112.132 | 31.6069 | 0.61092 | 2 | 3 |
28,020 | 5.87405 | 0.8784 | 0.7714 | 3.2868 | 80.92 | -0.2123 | 0.0337 | 0.246 | 1,446.3337 | 0.135447 | -380.888442 | -380.879392 | -380.878448 | -380.923148 | 32.761 | CC1=NC(CC#C)=CN1 | C#CCc1c[nH]c(C)n1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 120.155 | 35.8617 | 0.89382 | 1 | 1 |
61,991 | 4.12064 | 0.77454 | 0.75609 | 4.433 | 73.46 | -0.287 | -0.0003 | 0.2867 | 1,541.3186 | 0.145053 | -439.143175 | -439.13282 | -439.131875 | -439.180571 | 34.954 | CC(COC(C)=O)C#N | CC(=O)OCC(C)C#N | false | CCC(C)CCC(C)C | 127.143 | 31.41 | 0.70918 | 3 | 0 | |
102,964 | 2.34783 | 0.94062 | 0.73028 | 3.1489 | 77.41 | -0.2484 | -0.0382 | 0.2102 | 1,577.7426 | 0.168973 | -440.327189 | -440.316734 | -440.31579 | -440.364519 | 35.937 | CCC(CNC=O)C=O | CCC(C=O)CNC=O | false | CCCCC(CC)CC | 129.159 | 33.9117 | -0.0425 | 2 | 1 | |
132,325 | 2.04384 | 1.78211 | 0.95201 | 3.0866 | 61.84 | -0.2275 | -0.0452 | 0.1823 | 1,073.4096 | 0.077935 | -518.102798 | -518.095906 | -518.094961 | -518.134471 | 26.084 | FC1=CC(F)=NC(=N)N1 | N=c1nc(F)cc(F)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1nccc[nH]1 | 131.085 | 24.3584 | 0.16737 | 2 | 2 |
127,577 | 2.01435 | 1.92652 | 0.9971 | 1.6811 | 86.18 | -0.2235 | -0.0148 | 0.2087 | 1,166.2087 | 0.135138 | -380.872265 | -380.862865 | -380.86192 | -380.907803 | 32.919 | CN1N=CC(C)=C1C#C | C#Cc1c(C)cnn1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 120.155 | 35.88 | 0.70982 | 2 | 0 |
110,554 | 3.30237 | 1.38366 | 1.32301 | 2.9809 | 76.73 | -0.2479 | 0.0891 | 0.3369 | 1,053.0613 | 0.174863 | -403.142175 | -403.135063 | -403.134119 | -403.173641 | 29.382 | OCC1C2CC3C(C2)N13 | OCC1C2CC3C(C2)N13 | true | CCC1C2CC3C(C2)C13 | C1C2CC3C1N3C2 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
28,855 | 3.30983 | 1.3649 | 1.03336 | 5.6553 | 75.44 | -0.2446 | -0.0739 | 0.1707 | 1,086.3808 | 0.102246 | -436.726093 | -436.718899 | -436.717955 | -436.757902 | 27.531 | OC1=CC=NC(=O)C=C1 | O=c1ccc(O)ccn1 | false | CC1CCCC(C)CC1 | O=c1cccccn1 | 123.111 | 32.1718 | 0.1474 | 3 | 1 |
100,137 | 2.25205 | 1.10548 | 0.94374 | 1.1025 | 87.33 | -0.2559 | 0.0369 | 0.2929 | 1,409.4389 | 0.201188 | -388.254598 | -388.24335 | -388.242406 | -388.290834 | 41.675 | CCC(C)(C)OCC#C | C#CCOC(C)(C)CC | false | CCCCC(C)(C)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
85,863 | 1.98419 | 1.74821 | 1.30706 | 2.7449 | 75.33 | -0.2355 | 0.067 | 0.3025 | 1,080.7782 | 0.169084 | -440.242538 | -440.233067 | -440.232122 | -440.276153 | 36.356 | CC1(O)CC(O)C11CN1 | CC1(O)CC(O)C12CN2 | false | CC1CC(C)(C)C12CC2 | C1CC2(C1)CN2 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
17,149 | 4.08461 | 2.01089 | 1.61877 | 4.2327 | 70.49 | -0.2983 | 0.0208 | 0.3191 | 798.9671 | 0.120621 | -325.467378 | -325.461273 | -325.460328 | -325.497509 | 24.16 | N#CC12CC3C1CC23 | N#CC12CC3C1CC32 | false | CCC12CC3C1CC32 | C1C2C3CC2C13 | 105.14 | 27.75 | 1.16598 | 1 | 0 |
14,272 | 2.86924 | 2.47977 | 1.78783 | 1.1916 | 73.76 | -0.2465 | 0.0789 | 0.3254 | 829.5628 | 0.180981 | -348.998206 | -348.991672 | -348.990727 | -349.028384 | 27.335 | C1C2CC1COCC2 | C1CC2CC(CO1)C2 | false | C1CCC2CC(C1)C2 | C1CC2CC(CO1)C2 | 112.172 | 31.65 | 1.4329 | 1 | 0 |
93,375 | 3.01669 | 1.48314 | 1.12962 | 4.4432 | 76.22 | -0.2288 | 0.0026 | 0.2314 | 1,103.5419 | 0.161059 | -419.205941 | -419.197874 | -419.19693 | -419.238465 | 31.294 | CC1NCC(=O)N2CC12 | CC1NCC(=O)N2CC12 | true | CC1CCC(C)C2CC12 | O=C1CNCC2CN12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
25,880 | 4.26746 | 1.00869 | 0.82467 | 5.2621 | 78.7 | -0.2109 | 0.0016 | 0.2124 | 1,359.8986 | 0.137259 | -418.090525 | -418.081741 | -418.080797 | -418.124295 | 32.601 | CC1=CC(=CN1)C(N)=O | Cc1cc(C(N)=O)c[nH]1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 124.143 | 34.0476 | 0.42202 | 1 | 2 |
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