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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
38,629 | 3.50666 | 1.99545 | 1.68673 | 1.3056 | 69.98 | -0.2429 | 0.0661 | 0.3091 | 828.4527 | 0.139194 | -421.749509 | -421.743837 | -421.742893 | -421.779153 | 25.025 | C1C2OC34COC(C13)C24 | C1C2OC34COC(C13)C24 | true | C1CC23CC4CC2C1C43 | C1C2OC34COC(C13)C24 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
131,575 | 6.94606 | 0.64086 | 0.6076 | 1.8238 | 81.98 | -0.2269 | -0.007 | 0.2199 | 1,763.7939 | 0.113675 | -416.788893 | -416.780343 | -416.779399 | -416.824092 | 29.894 | OCC#CC1=NNC=C1 | OCC#Cc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 122.127 | 32.5515 | -0.2465 | 2 | 2 |
133,523 | 2.11585 | 1.472 | 1.31806 | 1.896 | 62.91 | -0.276 | 0.0396 | 0.3156 | 1,049.5536 | 0.117463 | -532.235587 | -532.22603 | -532.225086 | -532.269669 | 35.184 | CC(C)(C#C)C(F)(F)F | C#CC(C)(C)C(F)(F)F | false | CCC(C)(C)C(C)(C)C | 136.116 | 28.669 | 2.2081 | 0 | 0 | |
114,416 | 3.41503 | 1.09013 | 1.05646 | 3.2676 | 67.87 | -0.2724 | 0.0071 | 0.2795 | 1,183.3094 | 0.136206 | -458.964457 | -458.956364 | -458.95542 | -458.997721 | 29.901 | OCC1CC2C1OC2=O | O=C1OC2C(CO)CC12 | false | CCC1CC2C(C)CC12 | O=C1OC2CCC12 | 128.127 | 28.5628 | -0.4598 | 3 | 1 |
5,492 | 3.43273 | 1.92531 | 1.24295 | 6.1396 | 70.59 | -0.2306 | -0.0049 | 0.2257 | 915.2152 | 0.109104 | -341.650002 | -341.642696 | -341.641751 | -341.681743 | 26.62 | CC1=CNC=C1C#N | Cc1c[nH]cc1C#N | false | CCC1CCCC1C | c1cc[nH]c1 | 106.128 | 30.2447 | 1.1948 | 1 | 1 |
77,745 | 1.99169 | 1.53829 | 1.40205 | 2.5976 | 80.3 | -0.2234 | -0.0179 | 0.2055 | 1,112.2478 | 0.168456 | -403.124809 | -403.115246 | -403.114302 | -403.1587 | 35.467 | CC1C(=O)C2N(C)C12C | CC1C(=O)C2N(C)C12C | true | CC1C(C)C2(C)C(C)C12 | O=C1CC2NC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
93,981 | 4.59369 | 1.00384 | 0.84836 | 3.5217 | 68.67 | -0.259 | -0.0648 | 0.1941 | 1,287.0702 | 0.124119 | -475.034241 | -475.025888 | -475.024944 | -475.067513 | 30.204 | OC1COC(C=O)=NC1 | O=CC1=NCC(O)CO1 | false | CCC1CCC(C)CC1 | C1=NCCCO1 | 129.115 | 30.3248 | -1.0251 | 4 | 1 |
71,012 | 3.54941 | 1.48166 | 1.33931 | 1.4183 | 82.81 | -0.2326 | 0.0866 | 0.3192 | 1,054.2923 | 0.183672 | -387.052654 | -387.045086 | -387.044142 | -387.083974 | 31.878 | CC12CC3(CCC3C1)O2 | CC12CC3CCC3(C1)O2 | false | CC12CC3CCC3(C1)C2 | C1CC23CC(CC12)O3 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
103,435 | 2.30093 | 1.55058 | 1.34911 | 1.2409 | 77.9 | -0.236 | 0.0786 | 0.3146 | 1,096.4752 | 0.181217 | -424.187428 | -424.178154 | -424.17721 | -424.220764 | 35.92 | COC1(C)C2CC2C1O | COC1(C)C(O)C2CC21 | false | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
64,509 | 3.4471 | 1.27559 | 1.14123 | 2.3386 | 78.99 | -0.218 | 0.0777 | 0.2957 | 1,144.3913 | 0.170242 | -403.059214 | -403.050843 | -403.049899 | -403.092006 | 32.613 | CC1(C2COC12)N1CC1 | CC1(N2CC2)C2COC21 | false | CC1(C2CC2)C2CCC21 | C1OC2C1C2N1CC1 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
87,815 | 2.85038 | 1.55051 | 1.28751 | 2.6301 | 67.96 | -0.2327 | 0.041 | 0.2737 | 1,010.0093 | 0.134285 | -458.878645 | -458.870532 | -458.869588 | -458.911212 | 31.627 | OC1CC11OC2C(O)C12 | OC1C2OC3(CC3O)C12 | false | CC1C2CC3(CC3C)C12 | C1C2OC3(CC3)C12 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
131,099 | 3.31653 | 1.1955 | 0.91185 | 2.3885 | 67.76 | -0.2657 | -0.0189 | 0.2467 | 1,190.224 | 0.099929 | -436.628352 | -436.620253 | -436.619308 | -436.661855 | 29.452 | OC(C#C)C1=CON=C1 | C#CC(O)c1cnoc1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 123.111 | 30.2958 | 0.3412 | 3 | 1 |
109,680 | 2.65928 | 0.95029 | 0.88978 | 1.2252 | 89.78 | -0.2408 | 0.0632 | 0.304 | 1,532.7248 | 0.226367 | -389.486465 | -389.475039 | -389.474095 | -389.522905 | 41.941 | CCC1C(O)C1(C)CC | CCC1C(O)C1(C)CC | true | CCC1C(C)C1(C)CC | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
131,863 | 5.81134 | 0.78472 | 0.70757 | 2.6153 | 67.94 | -0.2268 | -0.0059 | 0.2209 | 1,519.3238 | 0.125372 | -471.194837 | -471.186416 | -471.185472 | -471.229018 | 29.825 | OCCNC1=NOC=N1 | OCCNc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 129.119 | 29.8735 | -0.5262 | 5 | 2 |
113,578 | 3.86153 | 0.90454 | 0.83546 | 1.5629 | 85.99 | -0.2464 | 0.0898 | 0.3362 | 1,495.805 | 0.206452 | -388.286791 | -388.277479 | -388.276535 | -388.321664 | 35.036 | CCC1CC11CCOC1 | CCC1CC12CCOC2 | false | CCC1CC12CCCC2 | C1CC2(CC2)CO1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
132,021 | 2.36116 | 1.88124 | 1.04801 | 5.6033 | 65.59 | -0.224 | -0.0309 | 0.1931 | 1,025.387 | 0.089343 | -497.886249 | -497.878775 | -497.877831 | -497.91812 | 28.269 | NC1=C(F)C(=O)C=CO1 | Nc1occc(=O)c1F | false | CC1CCCC(C)C1C | O=c1ccocc1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
10,420 | 2.62024 | 1.88094 | 1.37445 | 1.3421 | 73.77 | -0.2563 | 0.0415 | 0.2977 | 967.087 | 0.152804 | -347.756668 | -347.74826 | -347.747316 | -347.789233 | 31.839 | OCC1(CCC1)C#C | C#CC1(CO)CCC1 | false | CCC1(CC)CCC1 | C1CCC1 | 110.156 | 32.2028 | 0.7822 | 1 | 1 |
33,048 | 4.69567 | 0.90016 | 0.77756 | 4.0855 | 68.73 | -0.2045 | 0.0375 | 0.242 | 1,434.3744 | 0.123467 | -475.070043 | -475.061248 | -475.060304 | -475.104708 | 31.137 | CCOC1=CNC(=O)O1 | CCOc1c[nH]c(=O)o1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 129.115 | 30.4977 | 0.3666 | 3 | 1 |
23,173 | 2.41345 | 1.64318 | 1.05869 | 1.2317 | 80.2 | -0.2191 | -0.0342 | 0.1848 | 1,114.6699 | 0.136983 | -417.957204 | -417.949273 | -417.948329 | -417.989745 | 30.556 | ON=C1C=CCC11CN1 | ON=C1C=CCC12CN2 | false | CCC1CCCC12CC2 | N=C1C=CCC12CN2 | 124.143 | 33.7122 | 0.1185 | 3 | 2 |
33,804 | 3.63691 | 1.55396 | 1.38158 | 1.8866 | 74.44 | -0.2263 | -0.0245 | 0.2018 | 943.4226 | 0.112034 | -383.417724 | -383.410845 | -383.409901 | -383.4486 | 28.599 | C#CC12OC(C=C1)C=C2 | C#CC12C=CC(C=C1)O2 | false | CCC12CCC(CC1)C2 | C1=CC2C=CC1O2 | 118.135 | 34.717 | 0.8832 | 1 | 0 |
113,383 | 2.72132 | 0.96541 | 0.81785 | 1.5122 | 83.64 | -0.2395 | 0.0708 | 0.3103 | 1,533.5555 | 0.202908 | -425.397508 | -425.386476 | -425.385532 | -425.433783 | 39.733 | CCC1CC1(CO)OC | CCC1CC1(CO)OC | true | CCC1CC1(CC)CC | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
57,991 | 3.26955 | 0.9137 | 0.85157 | 3.1571 | 66.1 | -0.281 | -0.0198 | 0.2612 | 1,378.1028 | 0.121718 | -475.060064 | -475.05029 | -475.049346 | -475.096443 | 33.413 | CC(O)C(=O)OCC#N | CC(O)C(=O)OCC#N | true | CCCCC(C)C(C)C | 129.115 | 28.2528 | -0.56602 | 4 | 1 | |
87,737 | 4.47255 | 0.86182 | 0.81458 | 0.8739 | 90.88 | -0.2501 | 0.0513 | 0.3014 | 1,486.3645 | 0.180908 | -349.902074 | -349.892722 | -349.891778 | -349.936246 | 35.976 | CC1CC11CC(C1)C#C | C#CC1CC2(C1)CC2C | false | CCC1CC2(C1)CC2C | C1CC2(C1)CC2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
3,454 | 4.70617 | 2.91077 | 2.79337 | 2.3816 | 58.54 | -0.2467 | 0.0032 | 0.25 | 562.446 | 0.103147 | -307.303421 | -307.298168 | -307.297224 | -307.332219 | 20.802 | O=C1C2CC1C=C2 | O=C1C2C=CC1C2 | false | CC1C2CCC1C2 | O=C1C2C=CC1C2 | 94.113 | 25.744 | 0.7614 | 1 | 0 |
124,085 | 4.89229 | 1.05051 | 0.99071 | 0.847 | 74.4 | -0.2462 | 0.0132 | 0.2594 | 1,204.7901 | 0.138494 | -417.997002 | -417.989489 | -417.988544 | -418.030696 | 27.351 | C1OCC1N1C=CC=N1 | c1cnn(C2COC2)c1 | false | C1CCC(C2CCC2)C1 | c1cnn(C2COC2)c1 | 124.143 | 32.083 | 0.4544 | 3 | 0 |
132,417 | 3.79813 | 1.19675 | 0.91002 | 3.6926 | 64.89 | -0.2676 | -0.0915 | 0.1762 | 1,134.7884 | 0.077904 | -476.831549 | -476.824655 | -476.823711 | -476.863472 | 24.801 | FC1=NC(C=O)=NC=C1 | O=Cc1nccc(F)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 126.09 | 27.3775 | 0.4282 | 3 | 0 |
113,702 | 2.74893 | 0.93019 | 0.86178 | 0.0574 | 96.59 | -0.2609 | 0.077 | 0.3379 | 1,582.8479 | 0.250091 | -353.555599 | -353.544312 | -353.543367 | -353.591848 | 42.999 | CCC1CC1C(C)(C)C | CCC1CC1C(C)(C)C | true | CCC1CC1C(C)(C)C | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
87,617 | 2.7584 | 1.539 | 1.14967 | 2.2743 | 71.82 | -0.2074 | -0.0036 | 0.2038 | 1,052.7461 | 0.124543 | -437.911965 | -437.903936 | -437.902992 | -437.9444 | 30.701 | OC1CC11C=CNC1=O | O=C1NC=CC12CC2O | false | CC1CCCC12CC2C | O=C1NC=CC12CC2 | 125.127 | 30.3395 | -0.6191 | 2 | 2 |
113,314 | 2.56481 | 1.06703 | 0.87223 | 0.8792 | 87.05 | -0.2384 | 0.0396 | 0.278 | 1,440.5212 | 0.179024 | -387.035657 | -387.02517 | -387.024226 | -387.071143 | 38.339 | CCC1CC1(OC)C#C | C#CC1(OC)CC1CC | false | CCC1CC1(CC)CC | C1CC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
25,770 | 4.20076 | 1.02464 | 0.82799 | 2.9442 | 77.7 | -0.207 | -0.0362 | 0.1708 | 1,321.0188 | 0.123874 | -437.943172 | -437.934442 | -437.933498 | -437.97673 | 32.096 | CC(=O)C1=CC(O)=CN1 | CC(=O)c1cc(O)c[nH]1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 125.127 | 32.462 | 0.9229 | 2 | 2 |
55,836 | 4.44421 | 0.78171 | 0.77078 | 1.7391 | 73.87 | -0.2413 | -0.0346 | 0.2068 | 1,496.782 | 0.144169 | -439.088456 | -439.078995 | -439.078051 | -439.124293 | 33.208 | CC(=O)CN1CC(=O)C1 | CC(=O)CN1CC(=O)C1 | true | CC(C)CC1CC(C)C1 | O=C1CNC1 | 127.143 | 32.128 | -0.5399 | 3 | 0 |
115,508 | 2.24445 | 1.37145 | 1.08226 | 2.0968 | 74.72 | -0.2505 | 0.0794 | 0.3299 | 1,232.5011 | 0.182223 | -461.367635 | -461.358132 | -461.357188 | -461.402543 | 34.679 | CCC1COC(CO)O1 | CCC1COC(CO)O1 | true | CCC1CCC(CC)C1 | C1COCO1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
9,823 | 3.60849 | 1.52133 | 1.19969 | 2.8201 | 61.52 | -0.2653 | -0.0382 | 0.2271 | 1,002.9774 | 0.127533 | -420.870407 | -420.861863 | -420.860918 | -420.903628 | 30.543 | CC1(CO1)C(=O)CO | CC1(C(=O)CO)CO1 | false | CCC(C)C1(C)CC1 | C1CO1 | 116.116 | 26.4498 | -0.6633 | 3 | 1 |
2,759 | 3.92029 | 2.59947 | 1.81594 | 3.3923 | 53.86 | -0.2611 | -0.0031 | 0.258 | 686.827 | 0.102749 | -340.614465 | -340.607735 | -340.606791 | -340.645368 | 23.859 | NC1COC1C#N | N#CC1OCC1N | false | CCC1CCC1C | C1COC1 | 98.105 | 23.3284 | -0.76392 | 3 | 1 |
39,768 | 2.96569 | 1.8418 | 1.50232 | 1.7928 | 78.02 | -0.2455 | 0.0879 | 0.3334 | 938.6205 | 0.16102 | -385.820333 | -385.813618 | -385.812674 | -385.850992 | 28.689 | C1CC11C2CC1C1OC21 | C1C2C3OC3C1C21CC1 | false | C1C2C1C1CC2C12CC2 | C1C2C3OC3C1C21CC1 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
5,602 | 3.22115 | 1.8267 | 1.28428 | 2.0015 | 78.83 | -0.1913 | 0.0473 | 0.2386 | 1,001.2727 | 0.166274 | -327.969196 | -327.960695 | -327.959751 | -328.00291 | 30.888 | CCC1=CC=CN1C | CCc1cccn1C | false | CCC1CCCC1C | c1cc[nH]c1 | 109.172 | 34.791 | 1.5875 | 1 | 0 |
94,079 | 4.01266 | 0.87276 | 0.7645 | 2.9573 | 86.89 | -0.2431 | -0.0172 | 0.226 | 1,538.2989 | 0.206473 | -388.333664 | -388.324354 | -388.323409 | -388.368009 | 35.422 | CC1CCC(CC1)C=O | CC1CCC(C=O)CC1 | false | CCC1CCC(C)CC1 | C1CCCCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
52,272 | 3.99013 | 0.81945 | 0.71499 | 3.3455 | 67.48 | -0.2606 | -0.0313 | 0.2293 | 1,502.8709 | 0.121893 | -475.004148 | -474.995161 | -474.994217 | -475.039729 | 30.542 | N=C1OCC1OCC=O | N=C1OCC1OCC=O | true | CCCCC1CCC1C | N=C1CCO1 | 129.115 | 29.4827 | -0.42203 | 4 | 1 |
35,027 | 3.39504 | 1.47787 | 1.43746 | 1.5482 | 77.91 | -0.2402 | -0.0022 | 0.238 | 969.109 | 0.1373 | -384.648678 | -384.641597 | -384.640653 | -384.679855 | 28.994 | C#CC1C2COC1C=C2 | C#CC1C2C=CC1OC2 | false | CCC1C2CCC1CC2 | C1=CC2CC1CO2 | 120.151 | 34.693 | 0.8206 | 1 | 0 |
35,680 | 4.91116 | 1.03317 | 0.97218 | 1.5744 | 62.53 | -0.3234 | -0.021 | 0.3024 | 1,150.6319 | 0.089649 | -452.748276 | -452.740486 | -452.739542 | -452.781684 | 27.053 | N#CC1COC(O1)C#N | N#CC1COC(C#N)O1 | false | CCC1CCC(CC)C1 | C1COCO1 | 124.099 | 25.839 | -0.22494 | 4 | 0 |
43,810 | 2.0416 | 1.70753 | 1.04343 | 2.7545 | 79.58 | -0.2406 | -0.0274 | 0.2132 | 1,147.6543 | 0.133419 | -384.645923 | -384.637358 | -384.636414 | -384.679467 | 32.518 | O=C1CC2(CC2)C1C#C | C#CC1C(=O)CC12CC2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CC2)C1 | 120.151 | 33.614 | 0.9888 | 1 | 0 |
73,678 | 2.21785 | 1.77716 | 1.3796 | 1.3051 | 83.94 | -0.2417 | 0.0798 | 0.3215 | 1,084.4959 | 0.20857 | -388.327477 | -388.319329 | -388.318385 | -388.359772 | 33.281 | CC12CCCC1CCO2 | CC12CCCC1CCO2 | true | CC12CCCC1CCC2 | C1CC2CCOC2C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
104,839 | 2.15492 | 1.45968 | 1.33809 | 3.4392 | 68.77 | -0.2607 | 0.0126 | 0.2733 | 1,072.8619 | 0.148035 | -476.20872 | -476.200003 | -476.199059 | -476.242076 | 32.552 | OCC1(CO)COC1=N | N=C1OCC1(CO)CO | false | CCC1(CC)CCC1C | N=C1CCO1 | 131.131 | 30.2833 | -1.03513 | 4 | 3 |
92,457 | 2.18665 | 1.89094 | 1.46609 | 2.1022 | 73.72 | -0.219 | 0.0789 | 0.2979 | 1,000.094 | 0.173376 | -440.271494 | -440.263817 | -440.262872 | -440.303205 | 31.074 | CN1CC2OCC1C2O | CN1CC2OCC1C2O | true | CC1CC2CCC1C2C | C1OC2CNC1C2 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
58,794 | 3.79764 | 1.08124 | 0.9701 | 2.4816 | 69.06 | -0.2482 | -0.0313 | 0.2169 | 1,223.2445 | 0.133213 | -458.935937 | -458.927137 | -458.926193 | -458.969842 | 32.622 | CC(O)C12CC(=O)C1O2 | CC(O)C12CC(=O)C1O2 | true | CC1CC2(C(C)C)CC12 | O=C1CC2OC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
116,255 | 2.12423 | 1.54822 | 1.10791 | 5.0641 | 74.9 | -0.2435 | 0.0199 | 0.2634 | 1,164.7331 | 0.160258 | -419.204376 | -419.195137 | -419.194192 | -419.239818 | 32.716 | COC1CCNC1C#N | COC1CCNC1C#N | true | CCC1CCCC1CC | C1CCNC1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
44,361 | 3.61829 | 1.68425 | 1.42094 | 4.6951 | 68.89 | -0.2431 | 0.0538 | 0.2969 | 915.18 | 0.126865 | -437.86629 | -437.859838 | -437.858893 | -437.897261 | 26.172 | N=C1OC2C3CC(O1)C23 | N=C1OC2CC3C(O1)C23 | false | CC1CC2CC3C(C1)C23 | N=C1OC2CC3C(O1)C23 | 125.127 | 29.0697 | 0.35487 | 3 | 1 |
432 | 4.34218 | 3.60938 | 2.38799 | 0.1206 | 63.28 | -0.2822 | 0.0842 | 0.3663 | 624.4665 | 0.166462 | -235.696852 | -235.689979 | -235.689035 | -235.726894 | 25.85 | CC1CCC1C | CC1CCC1C | true | CC1CCC1C | C1CCC1 | 84.162 | 27.562 | 2.0524 | 0 | 0 |
104,908 | 2.04812 | 1.43297 | 0.99945 | 0.786 | 93.19 | -0.2352 | 0.0548 | 0.29 | 1,321.6524 | 0.202249 | -351.12468 | -351.113835 | -351.112891 | -351.159745 | 41.036 | CCC1(CC1(C)C)C#C | C#CC1(CC)CC1(C)C | false | CCC1(CC)CC1(C)C | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
99,540 | 2.2045 | 1.21268 | 0.83363 | 4.0787 | 85.25 | -0.2723 | 0.0301 | 0.3024 | 1,413.0469 | 0.168234 | -366.002827 | -365.992234 | -365.99129 | -366.038666 | 38.058 | CCC(C#N)C(C)C#C | C#CC(C)C(C#N)CC | false | CCC(C)C(CC)CC | 121.183 | 37.391 | 1.80548 | 1 | 0 | |
9,425 | 4.13242 | 0.87628 | 0.79158 | 2.266 | 75.76 | -0.2527 | 0.082 | 0.3347 | 1,535.6074 | 0.19798 | -387.339518 | -387.329095 | -387.328151 | -387.375745 | 36.549 | CCCOC(C)CO | CCCOC(C)CO | true | CCCCC(C)CC | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
32,665 | 2.01643 | 1.69193 | 0.99175 | 3.5116 | 78.19 | -0.1965 | 0.0461 | 0.2426 | 1,224.9917 | 0.160076 | -419.235453 | -419.226321 | -419.225377 | -419.269909 | 32.815 | CCN1C=NC=C1OC | CCn1cncc1OC | false | CCC1CCCC1CC | c1c[nH]cn1 | 126.159 | 34.453 | 0.9116 | 3 | 0 |
108,276 | 2.75927 | 1.27546 | 1.02928 | 3.0582 | 82.58 | -0.2351 | -0.0175 | 0.2176 | 1,242.3298 | 0.181664 | -387.093169 | -387.084221 | -387.083276 | -387.127164 | 34.072 | CCC12CCC1C(=O)C2 | CCC12CCC1C(=O)C2 | true | CCC12CCC1C(C)C2 | O=C1CC2CCC12 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
84,928 | 2.14071 | 1.70554 | 1.18009 | 2.5137 | 82.15 | -0.2485 | 0.011 | 0.2595 | 1,128.0224 | 0.172185 | -403.159969 | -403.151191 | -403.150246 | -403.194016 | 32.963 | CC1C=CCCOC1=N | CC1C=CCCOC1=N | true | CC1CCCCCC1C | N=C1CC=CCCO1 | 125.171 | 36.5997 | 1.57627 | 2 | 1 |
31,135 | 1.92649 | 1.70627 | 0.9681 | 2.0046 | 79.38 | -0.1709 | 0.0478 | 0.2187 | 1,236.0938 | 0.159257 | -419.233287 | -419.223334 | -419.222389 | -419.268624 | 36.072 | CCC1=C(N)OC=C1N | CCc1c(N)coc1N | false | CCC1C(C)CCC1C | c1ccoc1 | 126.159 | 36.9108 | 1.0064 | 3 | 2 |
95,338 | 2.96047 | 1.33582 | 1.0772 | 1.1848 | 85.47 | -0.2399 | 0.0817 | 0.3216 | 1,224.7378 | 0.208147 | -388.296411 | -388.288117 | -388.287173 | -388.328945 | 33.427 | CC1CC2CCC2CO1 | CC1CC2CCC2CO1 | true | CC1CCC2CCC2C1 | C1CC2CCC2CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
35,786 | 3.87367 | 1.19882 | 1.00951 | 4.8466 | 68.94 | -0.2823 | 0.0099 | 0.2922 | 1,136.6326 | 0.125476 | -437.874765 | -437.86732 | -437.866376 | -437.906921 | 28.167 | N#CC1CC2OC2CO1 | N#CC1CC2OC2CO1 | true | CCC1CCC2CC2C1 | C1CC2OC2CO1 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
40,799 | 3.63992 | 1.094 | 0.8999 | 1.0008 | 88.09 | -0.2305 | 0.0315 | 0.262 | 1,344.5915 | 0.19627 | -367.200431 | -367.192129 | -367.191184 | -367.233353 | 32.799 | C1CN1C1CCC=CC1 | C1=CCC(N2CC2)CC1 | false | C1CCC(C2CC2)CC1 | C1=CCC(N2CC2)CC1 | 123.199 | 38.352 | 1.4107 | 1 | 0 |
24,906 | 4.89563 | 1.30668 | 1.03971 | 1.8463 | 74.11 | -0.1903 | 0.0125 | 0.2028 | 1,076.7728 | 0.115306 | -416.835088 | -416.828196 | -416.827252 | -416.866315 | 27.236 | N=C1CC2=C(N1)OC=C2 | N=C1Cc2ccoc2N1 | false | CC1CC2CCCC2C1 | N=C1Cc2ccoc2N1 | 122.127 | 33.7614 | 1.22487 | 2 | 2 |
91,825 | 3.42043 | 1.30156 | 1.08891 | 1.8784 | 77.64 | -0.23 | 0.0024 | 0.2324 | 1,155.1809 | 0.158528 | -423.0106 | -423.002223 | -423.001279 | -423.04318 | 33.123 | CC1OC2CC2(O)C=C1 | CC1C=CC2(O)CC2O1 | false | CC1CCC2(C)CC2C1 | C1=CC2CC2OC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
10,538 | 2.95428 | 1.39097 | 1.06592 | 4.8491 | 72.67 | -0.2719 | 0.0234 | 0.2953 | 1,153.1329 | 0.153624 | -343.977421 | -343.968737 | -343.967793 | -344.010951 | 31.266 | CCCC1(CN1)C#N | CCCC1(C#N)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 110.16 | 31.2547 | 0.65208 | 2 | 1 |
34,804 | 4.03977 | 1.32074 | 1.24482 | 5.4879 | 76.01 | -0.2474 | 0.0348 | 0.2822 | 1,023.6608 | 0.139314 | -380.829595 | -380.822966 | -380.822022 | -380.860496 | 27.29 | N#CC1C2CC1C1NC21 | N#CC1C2CC1C1NC21 | true | CCC1C2CC1C1CC21 | C1C2CC1C1NC21 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
83,188 | 3.15562 | 1.29971 | 1.13074 | 5.0998 | 71.36 | -0.2274 | 0.0421 | 0.2695 | 1,107.8114 | 0.149891 | -439.108045 | -439.100077 | -439.099132 | -439.140727 | 30.914 | OC1C2CNC(=O)CC12 | O=C1CC2C(O)C2CN1 | false | CC1CCC2C(C)C2C1 | O=C1CC2CC2CN1 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
70,250 | 2.79128 | 1.46749 | 1.29127 | 1.0412 | 78.11 | -0.2345 | 0.0861 | 0.3206 | 1,111.3565 | 0.179677 | -424.228377 | -424.219099 | -424.218155 | -424.261675 | 36.128 | CC12CC1OC(C)(C)O2 | CC1(C)OC2CC2(C)O1 | false | CC1(C)CC2CC2(C)C1 | C1OC2CC2O1 | 128.171 | 33.059 | 1.3003 | 2 | 0 |
97,703 | 3.1323 | 0.78157 | 0.6803 | 2.8609 | 73.23 | -0.283 | -0.0312 | 0.2518 | 1,599.1628 | 0.098459 | -436.622252 | -436.612995 | -436.61205 | -436.658178 | 31.561 | OCC#CC1(CO1)C#N | N#CC1(C#CCO)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 123.111 | 29.1578 | -0.72532 | 3 | 1 |
14,626 | 12.22695 | 0.54032 | 0.53635 | 0.0024 | 71.24 | -0.2525 | -0.0305 | 0.2221 | 1,942.2344 | 0.150425 | -384.962582 | -384.952966 | -384.952022 | -384.999032 | 31.61 | O=CCCCCC=O | O=CCCCCC=O | true | CCCCCCCC | 114.144 | 30.596 | 0.9446 | 2 | 0 | |
51,316 | 3.84016 | 1.04047 | 0.84353 | 3.3021 | 78.95 | -0.2206 | -0.0052 | 0.2153 | 1,325.2196 | 0.149171 | -439.116893 | -439.108595 | -439.107651 | -439.150657 | 30.714 | O=CNC1=CCOCC1 | O=CNC1=CCOCC1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 127.143 | 32.7187 | 0.0366 | 2 | 1 |
50,592 | 3.09597 | 1.30504 | 1.05753 | 3.9474 | 75.25 | -0.2407 | -0.0199 | 0.2209 | 1,155.7686 | 0.160542 | -423.031767 | -423.023853 | -423.022909 | -423.064863 | 29.802 | O=CC1CCC2COC12 | O=CC1CCC2COC12 | true | CCC1CCC2CCC12 | C1CC2COC2C1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
33,501 | 2.66215 | 1.24393 | 0.94037 | 1.8772 | 82.51 | -0.2312 | 0.0367 | 0.268 | 1,280.324 | 0.15814 | -381.968617 | -381.959567 | -381.958623 | -382.002766 | 33.988 | C#CC1(CN2CC2)CN1 | C#CC1(CN2CC2)CN1 | true | CCC1(CC2CC2)CC1 | C1NC1CN1CC1 | 122.171 | 36.0067 | -0.7228 | 2 | 1 |
110,564 | 3.1025 | 1.29075 | 1.07905 | 1.1794 | 87.81 | -0.2033 | 0.0904 | 0.2937 | 1,233.9298 | 0.193234 | -367.11996 | -367.111124 | -367.11018 | -367.153459 | 34.359 | CCN1C2C3CC2(C)C13 | CCN1C2C3CC2(C)C31 | false | CCC1C2C3CC2(C)C13 | C1C2C3NC2C13 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
8,622 | 2.51981 | 1.82691 | 1.45834 | 3.0909 | 59.91 | -0.2835 | -0.0867 | 0.1967 | 892.9561 | 0.091549 | -398.62132 | -398.612579 | -398.611635 | -398.655352 | 28.953 | CC(C=O)(C=O)C#N | CC(C#N)(C=O)C=O | false | CCC(C)(CC)CC | 111.1 | 25.848 | -0.08592 | 3 | 0 | |
12,323 | 3.19516 | 2.27184 | 1.38888 | 1.9648 | 64.24 | -0.2285 | -0.0271 | 0.2014 | 855.3716 | 0.122164 | -396.034244 | -396.027188 | -396.026244 | -396.065258 | 27.144 | NC1=NCCNC1=O | NC1=NCCNC1=O | true | CC1CCCCC1C | O=C1C=NCCN1 | 113.12 | 29.4991 | -1.5266 | 3 | 2 |
105,864 | 2.22449 | 1.54952 | 1.23263 | 4.667 | 69.42 | -0.2466 | -0.0162 | 0.2304 | 1,074.6478 | 0.134772 | -458.939908 | -458.931243 | -458.930299 | -458.973467 | 32.218 | OCC12C(O)C1CC2=O | O=C1CC2C(O)C12CO | false | CCC12C(C)CC1C2C | O=C1CC2CC12 | 128.127 | 28.6396 | -1.0714 | 3 | 2 |
108,037 | 3.71356 | 1.44595 | 1.32433 | 1.7121 | 71.06 | -0.2217 | -0.0092 | 0.2125 | 998.1164 | 0.136788 | -417.9339 | -417.926561 | -417.925617 | -417.965831 | 28.354 | COC12CN3C=NC1C23 | COC12CN3C=NC1C32 | false | CCC12CC3CCC1C32 | C1=NC2C3CN1C32 | 124.143 | 32.514 | -0.5201 | 3 | 0 |
100,946 | 2.27815 | 0.99171 | 0.73998 | 1.1744 | 85.62 | -0.2439 | 0.0765 | 0.3203 | 1,626.3867 | 0.225823 | -426.61758 | -426.605666 | -426.604722 | -426.655036 | 42.483 | CCC(OC)C(C)CO | CCC(OC)C(C)CO | true | CCC(C)C(CC)CC | 132.203 | 37.3378 | 1.0398 | 2 | 1 | |
100,782 | 3.21437 | 0.89373 | 0.78879 | 1.4453 | 82.24 | -0.2621 | 0.0834 | 0.3454 | 1,558.3478 | 0.203829 | -425.408895 | -425.398406 | -425.397462 | -425.444939 | 38.58 | CCC(C)C(O)C1CO1 | CCC(C)C(O)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
86,592 | 3.16243 | 1.17557 | 1.03118 | 1.595 | 79.88 | -0.2134 | -0.0234 | 0.19 | 1,248.1674 | 0.169894 | -403.124248 | -403.115153 | -403.114209 | -403.158558 | 33.558 | CC1CC(N2CC2)C1=O | CC1CC(N2CC2)C1=O | true | CC1CC(C2CC2)C1C | O=C1CCC1N1CC1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
17,186 | 4.12153 | 1.85901 | 1.61233 | 2.0151 | 64.12 | -0.2393 | 0.0679 | 0.3073 | 827.6506 | 0.13036 | -383.639385 | -383.632622 | -383.631678 | -383.670379 | 26.296 | OCC12OC3C1CC23 | OCC12OC3C1CC32 | false | CCC12CC3C1CC32 | C1C2C3OC2C13 | 112.128 | 26.2868 | -0.234 | 2 | 1 |
17,733 | 5.93576 | 1.6732 | 1.59271 | 0.0983 | 76.99 | -0.2555 | 0.1057 | 0.3613 | 865.3214 | 0.154941 | -310.570728 | -310.564491 | -310.563547 | -310.600711 | 26.054 | C1CC11C2C3CC2C13 | C1C2C3C1C2C31CC1 | false | C1C2C3C1C2C31CC1 | C1C2C3C1C2C31CC1 | 106.168 | 30.244 | 1.6623 | 0 | 0 |
82,465 | 3.29432 | 1.61933 | 1.4126 | 3.1211 | 70.12 | -0.2276 | 0.0634 | 0.291 | 962.4606 | 0.149272 | -439.027813 | -439.020724 | -439.01978 | -439.058874 | 29.39 | CC12OC3C1NC2C3O | CC12OC3C(O)C1NC32 | false | CC1C2CC3(C)C1CC23 | C1C2NC3C1OC23 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
113,873 | 5.52761 | 0.57242 | 0.56268 | 2.0433 | 81.53 | -0.2486 | 0.0514 | 0.3 | 2,006.3145 | 0.156358 | -422.974067 | -422.963487 | -422.962543 | -423.01258 | 35.927 | CC#CCC1OC1CO | CC#CCC1OC1CO | true | CCCCC1CC1CC | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
88,831 | 3.02904 | 1.13109 | 0.90077 | 1.9745 | 76.23 | -0.2418 | 0.0605 | 0.3023 | 1,330.3329 | 0.17019 | -440.230327 | -440.220867 | -440.219922 | -440.265601 | 34.236 | CC1NC1C1OCC1O | CC1NC1C1OCC1O | true | CC1CCC1C1CC1C | C1CC(C2CN2)O1 | 129.159 | 32.1325 | -0.8936 | 3 | 2 |
19,087 | 3.3729 | 2.40723 | 1.88285 | 1.5534 | 66.86 | -0.2203 | 0.0934 | 0.3137 | 763.2587 | 0.144856 | -363.822454 | -363.81621 | -363.815266 | -363.852474 | 25.309 | C1C2CC3OC3CN12 | C1C2OC2CN2CC12 | false | C1C2CC3CC3CC12 | C1C2OC2CN2CC12 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
132,127 | 3.05617 | 1.43541 | 0.97669 | 1.4827 | 68.64 | -0.2033 | -0.0466 | 0.1567 | 1,083.8257 | 0.088313 | -497.872711 | -497.865254 | -497.86431 | -497.904677 | 28.335 | OC1=C(F)C=CC(=N)O1 | N=c1ccc(F)c(O)o1 | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 129.09 | 26.1855 | 0.60377 | 3 | 2 |
64,204 | 2.48354 | 1.4254 | 1.33186 | 1.3347 | 74.3 | -0.231 | 0.0662 | 0.2972 | 1,088.1182 | 0.170052 | -440.238256 | -440.229355 | -440.228411 | -440.271553 | 34.211 | CC1(O)CNC11COC1 | CC1(O)CNC12COC2 | false | CC1(C)CCC12CCC2 | C1CC2(COC2)N1 | 129.159 | 32.1765 | -0.8904 | 3 | 2 |
88,581 | 3.60636 | 1.14157 | 1.04078 | 2.4842 | 79.12 | -0.2281 | 0.0126 | 0.2407 | 1,225.7587 | 0.16041 | -419.19056 | -419.182001 | -419.181057 | -419.22447 | 31.146 | CN1CC1C1=NCCO1 | CN1CC1C1=NCCO1 | true | CC1CC1C1CCCC1 | C1COC(C2CN2)=N1 | 126.159 | 34.672 | -0.2709 | 3 | 0 |
95,081 | 2.30861 | 1.87401 | 1.28376 | 1.3519 | 77.26 | -0.2384 | 0.0707 | 0.3091 | 1,049.9682 | 0.18353 | -424.217582 | -424.209392 | -424.208448 | -424.249561 | 33.535 | CC1COC2CC1(O)C2 | CC1COC2CC1(O)C2 | true | CC1CCC2CC1(C)C2 | C1CC2CC(C2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
93,282 | 2.18337 | 1.80556 | 1.11066 | 4.2773 | 79.19 | -0.2294 | -0.0193 | 0.2101 | 1,128.6574 | 0.171677 | -403.159483 | -403.151001 | -403.150057 | -403.192505 | 32.888 | CC1CCC(=O)C11CN1 | CC1CCC(=O)C12CN2 | false | CC1CCC(C)C12CC2 | O=C1CCCC12CN2 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
43,437 | 3.19162 | 1.2655 | 0.9113 | 2.0072 | 78.96 | -0.2546 | -0.1061 | 0.1485 | 1,171.4034 | 0.087676 | -419.448366 | -419.440541 | -419.439597 | -419.481139 | 28.713 | O=C1CC(=O)C(=C1)C#C | C#CC1=CC(=O)CC1=O | false | CCC1CC(C)CC1C | O=C1C=CC(=O)C1 | 120.107 | 31.547 | 0.0879 | 2 | 0 |
6,586 | 3.71605 | 1.89498 | 1.59852 | 1.4744 | 74.64 | -0.2375 | 0.0891 | 0.3266 | 905.5283 | 0.177082 | -349.009156 | -349.001431 | -349.000486 | -349.040363 | 31.067 | CC12CC(C)(CC1)O2 | CC12CCC(C)(C1)O2 | false | CC12CCC(C)(C1)C2 | C1CC2CC1O2 | 112.172 | 31.746 | 1.7179 | 1 | 0 |
89,648 | 4.3215 | 1.02975 | 0.96624 | 2.3236 | 75.54 | -0.2429 | 0.0777 | 0.3207 | 1,269.1254 | 0.158783 | -422.972314 | -422.964059 | -422.963115 | -423.005512 | 32.05 | OC1CC2(OC12)C1CC1 | OC1CC2(C3CC3)OC12 | false | CC1CC2(C3CC3)CC12 | C1CC1C12CCC1O2 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
104,689 | 2.3084 | 1.423 | 1.08656 | 1.0179 | 85.56 | -0.2386 | 0.0846 | 0.3232 | 1,250.1121 | 0.204707 | -388.250638 | -388.240956 | -388.240012 | -388.285013 | 36.66 | CCC1(OC)C2CCC12 | CCC1(OC)C2CCC21 | false | CCC1(CC)C2CCC21 | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
105,584 | 1.92895 | 1.63774 | 1.30831 | 4.2092 | 71.79 | -0.2501 | 0.0123 | 0.2623 | 1,058.9825 | 0.123047 | -437.862296 | -437.853357 | -437.852413 | -437.895872 | 32.846 | OCC1(CNC1=O)C#C | C#CC1(CO)CNC1=O | false | CCC1(CC)CCC1C | O=C1CCN1 | 125.127 | 31.3615 | -1.2719 | 2 | 2 |
48,865 | 3.9081 | 1.49445 | 1.45315 | 2.9961 | 62.61 | -0.2556 | -0.0481 | 0.2075 | 911.8011 | 0.11294 | -457.748489 | -457.741818 | -457.740874 | -457.780249 | 25.969 | O=CC12CC3C(O1)C3O2 | O=CC12CC3C(O1)C3O2 | true | CCC12CC3C(C1)C3C2 | C1C2OC3C1C3O2 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
108,418 | 2.7299 | 1.51136 | 1.20461 | 1.4495 | 82.72 | -0.2395 | 0.0208 | 0.2603 | 1,125.9152 | 0.183409 | -387.093891 | -387.08558 | -387.084635 | -387.126574 | 32.584 | CCC12CC=CC1CO2 | CCC12CC=CC1CO2 | true | CCC12CCCC1CC2 | C1=CC2COC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
24,002 | 3.44944 | 1.43509 | 1.02669 | 4.2914 | 84.37 | -0.2108 | -0.0082 | 0.2026 | 1,104.1014 | 0.114187 | -379.641319 | -379.63395 | -379.633006 | -379.673318 | 27.874 | C#CC1=NC=C2CCN12 | C#Cc1ncc2n1CC2 | false | CCC1CCC2CCC12 | c1ncn2c1CC2 | 118.139 | 33.866 | 0.4205 | 2 | 0 |
126,945 | 5.72561 | 0.79073 | 0.70849 | 1.3909 | 85.53 | -0.1851 | 0.0354 | 0.2206 | 1,641.5101 | 0.171945 | -399.350414 | -399.340814 | -399.33987 | -399.38593 | 34.182 | CCNC1=NN(C)C=C1 | CCNc1ccn(C)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 125.175 | 37.3717 | 0.8519 | 3 | 1 |
128,694 | 2.64905 | 1.63235 | 1.01645 | 4.5493 | 78.93 | -0.1961 | -0.014 | 0.1822 | 1,123.5033 | 0.126233 | -434.068241 | -434.060225 | -434.059281 | -434.100824 | 30.048 | COC1=NNC=CC1=N | COc1n[nH]ccc1=N | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 125.131 | 30.9944 | -0.10223 | 3 | 2 |
122,447 | 4.4238 | 0.63758 | 0.60701 | 1.4202 | 88.43 | -0.2393 | 0.0789 | 0.3181 | 1,984.31 | 0.214749 | -405.526622 | -405.515449 | -405.514505 | -405.563757 | 40.018 | CCOCC1NC1(C)C | CCOCC1NC1(C)C | true | CCCCC1CC1(C)C | C1CN1 | 129.203 | 37.4957 | 0.7733 | 2 | 1 |
75,210 | 3.515 | 1.28958 | 1.09123 | 1.6288 | 80.39 | -0.2356 | 0.0339 | 0.2695 | 1,185.7012 | 0.17087 | -403.16306 | -403.154332 | -403.153388 | -403.196211 | 33.414 | CC1=NCC2(C)CC2O1 | CC1=NCC2(C)CC2O1 | true | CC1CCC2(C)CC2C1 | C1=NCC2CC2O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
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