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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
45,191 | 2.99277 | 1.94828 | 1.65179 | 3.6113 | 67.31 | -0.2373 | -0.0036 | 0.2336 | 850.3722 | 0.127376 | -437.866583 | -437.860496 | -437.859552 | -437.896888 | 25.212 | O=C1OC2CN3C2CC13 | O=C1OC2CN3C1CC23 | false | CC1CC2CC3C1CC23 | O=C1OC2CN3C1CC23 | 125.127 | 28.779 | -0.6317 | 3 | 0 |
46,797 | 2.67718 | 1.65514 | 1.28941 | 3.1957 | 74.47 | -0.2328 | -0.0242 | 0.2086 | 1,024.5306 | 0.160877 | -423.02697 | -423.019454 | -423.01851 | -423.059066 | 29.885 | O=C1COC2CC(C2)C1 | O=C1COC2CC(C1)C2 | false | CC1CCC2CC(C1)C2 | O=C1COC2CC(C1)C2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
26,040 | 3.31057 | 1.14311 | 1.05261 | 2.3266 | 72.77 | -0.2449 | -0.0059 | 0.239 | 1,165.69 | 0.113242 | -416.787091 | -416.77883 | -416.777885 | -416.820601 | 30.057 | NC(C#C)C1=CN=CO1 | C#CC(N)c1cnco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 122.127 | 32.2644 | 0.3076 | 3 | 1 |
78,182 | 2.38521 | 1.65528 | 1.29591 | 2.6406 | 72.64 | -0.2107 | -0.0163 | 0.1944 | 1,037.4616 | 0.147423 | -439.075307 | -439.067008 | -439.066064 | -439.107963 | 31.779 | CN1CC(=O)C2C(O)C12 | CN1CC(=O)C2C(O)C21 | false | CC1CC(C)C2C(C)C12 | O=C1CNC2CC12 | 127.143 | 30.9218 | -1.1398 | 3 | 1 |
55,991 | 3.56912 | 0.98782 | 0.82582 | 2.8064 | 66.86 | -0.2576 | 0.0236 | 0.2812 | 1,338.2707 | 0.125174 | -471.26034 | -471.251407 | -471.250463 | -471.295137 | 31.993 | NC(=O)NC1CNC1=O | NC(=O)NC1CNC1=O | true | CC(C)CC1CCC1C | O=C1CCN1 | 129.119 | 29.5168 | -1.8469 | 2 | 3 |
1,337 | 4.70841 | 1.54995 | 1.41719 | 0.1119 | 75.32 | -0.2555 | 0.0888 | 0.3443 | 989.7399 | 0.193333 | -274.987297 | -274.978488 | -274.977544 | -275.019934 | 32.759 | CCC1CC1(C)C | CCC1CC1(C)C | true | CCC1CC1(C)C | C1CC1 | 98.189 | 32.179 | 2.4425 | 0 | 0 |
33,400 | 2.85921 | 1.27232 | 1.01764 | 12.3381 | 78.59 | -0.165 | -0.0112 | 0.1539 | 1,160.4101 | 0.126662 | -396.87678 | -396.868505 | -396.867561 | -396.910956 | 29.869 | N#C[C-](C#N)C1C[NH2+]C1 | N#C[C-](C#N)C1C[NH2+]C1 | true | CCC(CC)C1CCC1 | C1C[NH2+]C1 | 121.143 | 29.6184 | -1.19875 | 2 | 1 |
126,727 | 3.15204 | 1.1028 | 0.88382 | 0.5082 | 80.22 | -0.2009 | 0.0299 | 0.2308 | 1,361.7541 | 0.158756 | -419.23464 | -419.224933 | -419.223988 | -419.269829 | 34.674 | CCN1C=C(O)C(C)=N1 | CCn1cc(O)c(C)n1 | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 126.159 | 34.3028 | 0.91702 | 3 | 1 |
74,019 | 2.41916 | 1.924 | 1.26531 | 1.8229 | 82 | -0.223 | 0.0061 | 0.2291 | 1,033.6444 | 0.160387 | -385.84569 | -385.838061 | -385.837117 | -385.877555 | 30.186 | CC1=C2COC2C2CC12 | CC1=C2COC2C2CC12 | true | CC1C2CCC2C2CC12 | C1=C2COC2C2CC12 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
19,191 | 3.52741 | 1.95662 | 1.75101 | 2.7374 | 63.41 | -0.2337 | -0.0176 | 0.2162 | 799.5446 | 0.131977 | -383.737939 | -383.731152 | -383.730208 | -383.768632 | 26.573 | OC1C2CCC1C2=O | O=C1C2CCC1C2O | false | CC1C2CCC1C2C | O=C1C2CCC1C2 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
69,471 | 5.92944 | 0.81321 | 0.77595 | 5.3398 | 71.41 | -0.261 | 0.0065 | 0.2675 | 1,457.8949 | 0.133446 | -458.947578 | -458.93887 | -458.937925 | -458.981916 | 31.225 | CC12CC(OC=O)C1O2 | CC12CC(OC=O)C1O2 | true | CCCC1CC2(C)CC12 | C1CC2OC12 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
79,864 | 2.84459 | 1.61093 | 1.39392 | 0.902 | 78.57 | -0.2287 | 0.0768 | 0.3056 | 1,020.9178 | 0.171942 | -403.096593 | -403.088636 | -403.087692 | -403.128482 | 31.897 | CC12C(O)C3C1CCN23 | CC12C(O)C3C1CCN32 | false | CC1C2C3CCC2C13C | C1CN2C3CC2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
74,211 | 2.44801 | 1.62028 | 1.03046 | 6.4038 | 76.96 | -0.2216 | -0.0526 | 0.169 | 1,112.8326 | 0.126076 | -437.92676 | -437.919009 | -437.918065 | -437.958936 | 30.086 | NC1=CC(=O)OCC=C1 | NC1=CC(=O)OCC=C1 | true | CC1CCCCC(C)C1 | O=C1C=CC=CCO1 | 125.127 | 32.3694 | -0.058 | 3 | 1 |
62,552 | 2.35055 | 1.47335 | 1.21104 | 3.0582 | 65.95 | -0.2563 | -0.0363 | 0.22 | 1,072.906 | 0.121306 | -475.047672 | -475.038307 | -475.037362 | -475.082001 | 33.094 | CC1(O)C(NC1=O)C=O | CC1(O)C(=O)NC1C=O | false | CCC1CC(C)C1(C)C | O=C1CCN1 | 129.115 | 28.6185 | -1.5653 | 3 | 2 |
117,235 | 4.25364 | 0.8209 | 0.76481 | 2.7873 | 74.71 | -0.2431 | 0.0047 | 0.2478 | 1,552.4833 | 0.157662 | -460.189071 | -460.179589 | -460.178645 | -460.22447 | 34.319 | CCOC(=O)C1CC1O | CCOC(=O)C1CC1O | true | CCCC(C)C1CC1C | C1CC1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
73,275 | 2.30437 | 1.71839 | 1.33847 | 0.9417 | 77.46 | -0.2389 | 0.0815 | 0.3204 | 1,063.4615 | 0.184368 | -424.216331 | -424.20825 | -424.207306 | -424.248654 | 31.962 | CC12COC1CCOC2 | CC12COCCC1OC2 | false | CC12CCCCC1CC2 | C1CC2OCC2CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
61,548 | 3.45354 | 0.86388 | 0.74147 | 2.7881 | 79.99 | -0.2582 | -0.0258 | 0.2324 | 1,568.7827 | 0.180064 | -424.234879 | -424.224794 | -424.22385 | -424.270803 | 36.673 | CC(=O)C(O)CC1CC1 | CC(=O)C(O)CC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
6,284 | 2.94235 | 1.21127 | 1.05892 | 4.8931 | 71.96 | -0.279 | 0.038 | 0.317 | 1,211.756 | 0.163615 | -365.088524 | -365.078903 | -365.077959 | -365.122994 | 34.448 | CC(O)CC(C)C#N | CC(O)CC(C)C#N | true | CCC(C)CC(C)C | 113.16 | 31.0748 | 0.91698 | 2 | 1 | |
16,455 | 3.28373 | 2.93264 | 1.9069 | 1.6045 | 71.91 | -0.212 | -0.0045 | 0.2075 | 742.4288 | 0.14349 | -326.645912 | -326.639657 | -326.638713 | -326.67572 | 26.102 | CC12C=CC3C1CN23 | CC12C=CC3C1CN32 | false | CC12CCC3C1CC32 | C1=CC2C3CN2C13 | 107.156 | 31.529 | 0.6289 | 1 | 0 |
77,685 | 2.02127 | 1.66849 | 1.62466 | 2.1994 | 62.98 | -0.2294 | 0.0454 | 0.2748 | 970.1114 | 0.135146 | -496.065175 | -496.056759 | -496.055815 | -496.097452 | 32.745 | OC1C2(O)COCC12O | OC1C2(O)COCC12O | true | CC1C2(C)CCCC12C | C1OCC2CC12 | 132.115 | 26.7254 | -2.1467 | 4 | 3 |
11,682 | 5.12091 | 1.56278 | 1.36566 | 2.8013 | 62.48 | -0.2885 | -0.0288 | 0.2597 | 860.4213 | 0.084038 | -377.496993 | -377.490526 | -377.489582 | -377.52772 | 24.139 | N=C1OC2(CC12)C#N | N#CC12CC1C(=N)O2 | false | CCC12CC(C)C1C2 | N=C1OC2CC12 | 108.1 | 25.2627 | 0.27615 | 3 | 1 |
81,001 | 2.81015 | 1.48209 | 1.21536 | 1.2558 | 70.37 | -0.2497 | 0.0718 | 0.3215 | 1,073.1739 | 0.159182 | -460.14458 | -460.136367 | -460.135423 | -460.176789 | 32.948 | CC12CC(O)C(O1)C2O | CC12CC(O)C(O1)C2O | true | CC1CC2(C)CC1C2C | C1CC2CC1O2 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
5,937 | 3.63388 | 1.06285 | 1.0139 | 0.977 | 80.66 | -0.2396 | 0.0536 | 0.2932 | 1,310.0049 | 0.17253 | -348.974044 | -348.963283 | -348.962339 | -349.011385 | 37.015 | COC(C)(C)C#CC | CC#CC(C)(C)OC | false | CCCC(C)(C)CC | 112.172 | 34.538 | 1.4347 | 1 | 0 | |
73,104 | 2.86278 | 1.49852 | 1.21867 | 4.0368 | 75.17 | -0.2347 | 0.0673 | 0.302 | 1,075.7237 | 0.161055 | -419.257824 | -419.249645 | -419.2487 | -419.290274 | 32.199 | CC12CCC1NC(=O)N2 | CC12CCC1NC(=O)N2 | true | CC1CC2CCC2(C)C1 | O=C1NC2CCC2N1 | 126.159 | 33.0944 | 0.2203 | 1 | 2 |
128,293 | 2.26369 | 1.45261 | 0.89944 | 2.1557 | 82.02 | -0.1733 | 0.0416 | 0.2149 | 1,307.1076 | 0.160421 | -415.395668 | -415.3858 | -415.384856 | -415.430853 | 34.95 | CNC1=NN(C)C=C1N | CNc1nn(C)cc1N | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 126.163 | 37.1671 | 0.044 | 4 | 2 |
109,336 | 1.89818 | 1.49651 | 0.91616 | 1.6458 | 78.63 | -0.2309 | -0.0263 | 0.2046 | 1,282.9693 | 0.158231 | -423.043169 | -423.033772 | -423.032828 | -423.078497 | 33.29 | OCC1=CCCC1C=O | O=CC1CCC=C1CO | false | CCC1CCCC1CC | C1=CCCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
1,938 | 8.81385 | 1.5332 | 1.42043 | 2.1494 | 60.68 | -0.2472 | -0.0263 | 0.2209 | 818.965 | 0.099791 | -307.291354 | -307.284574 | -307.283629 | -307.322289 | 24.887 | O=C1CC(C1)C#C | C#CC1CC(=O)C1 | false | CCC1CC(C)C1 | O=C1CCC1 | 94.113 | 26.564 | 0.5987 | 1 | 0 |
95,945 | 2.06372 | 1.50154 | 1.24264 | 1.686 | 78.42 | -0.2503 | -0.0287 | 0.2216 | 1,150.3353 | 0.181256 | -424.249197 | -424.239602 | -424.238658 | -424.28411 | 35.245 | CC1OCCC1(C)C=O | CC1OCCC1(C)C=O | true | CCC1(C)CCCC1C | C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
14,025 | 3.64163 | 1.5242 | 1.30635 | 1.454 | 68.62 | -0.2146 | 0.0696 | 0.2842 | 1,001.8216 | 0.152355 | -384.885285 | -384.877071 | -384.876127 | -384.918272 | 29.746 | COC1CC11CCO1 | COC1CC12CCO2 | false | CCC1CC12CCC2 | C1CC2(CC2)O1 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
15,568 | 3.51403 | 1.6884 | 1.25678 | 1.8618 | 76.11 | -0.2339 | -0.0232 | 0.2107 | 966.1721 | 0.130043 | -346.586137 | -346.578259 | -346.577315 | -346.618375 | 29.54 | OC1CCC=C1C#C | C#CC1=CCCC1O | false | CCC1CCCC1C | C1=CCCC1 | 108.14 | 32.1568 | 0.7007 | 1 | 1 |
105,425 | 2.58068 | 0.95321 | 0.7903 | 2.8247 | 87.15 | -0.2458 | 0.0271 | 0.2729 | 1,573.5637 | 0.191415 | -404.336103 | -404.325683 | -404.324739 | -404.37197 | 37.779 | CCC1(CC1)OC=NC | CCC1(OC=NC)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
70,653 | 2.4405 | 1.5485 | 1.15853 | 0.831 | 80.5 | -0.2508 | 0.0492 | 0.3 | 1,112.7269 | 0.159138 | -385.856319 | -385.847884 | -385.846939 | -385.888936 | 33.604 | OC12CC1CCC2C#C | C#CC1CCC2CC12O | false | CCC1CCC2CC12C | C1CC2CC2C1 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
94,939 | 2.62041 | 1.27222 | 1.1423 | 1.3671 | 85.05 | -0.2393 | 0.0736 | 0.3129 | 1,233.5805 | 0.205681 | -388.295307 | -388.285853 | -388.284909 | -388.328953 | 36.947 | CC1CCC2C1C2(C)O | CC1CCC2C1C2(C)O | true | CC1CCC2C1C2(C)C | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
27,981 | 3.86345 | 1.2467 | 0.94355 | 7.1308 | 64.33 | -0.2142 | -0.0292 | 0.1851 | 1,135.7204 | 0.089036 | -489.944946 | -489.936998 | -489.936054 | -489.977587 | 28.719 | NC1=CN(C=O)C(=O)O1 | Nc1cn(C=O)c(=O)o1 | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 128.087 | 29.5289 | -0.9382 | 5 | 1 |
26,320 | 3.9332 | 0.9688 | 0.8264 | 1.582 | 82.84 | -0.1815 | 0.0434 | 0.2249 | 1,435.6122 | 0.170717 | -403.184892 | -403.175396 | -403.174452 | -403.219249 | 35.687 | CC(C)C1=COC(N)=C1 | CC(C)c1coc(N)c1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 125.171 | 37.2094 | 1.9852 | 2 | 1 |
4,927 | 4.6964 | 1.48576 | 1.14487 | 2.668 | 68.56 | -0.1869 | 0.0353 | 0.2222 | 1,030.7271 | 0.130806 | -379.9601 | -379.951836 | -379.950892 | -379.99376 | 28.937 | COC1=CNC(C)=N1 | COc1c[nH]c(C)n1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 112.132 | 29.8767 | 0.72672 | 2 | 1 |
105,414 | 2.44619 | 1.24577 | 0.99165 | 2.8393 | 78.89 | -0.2449 | -0.0191 | 0.2258 | 1,277.3762 | 0.180119 | -424.21563 | -424.205826 | -424.204882 | -424.250719 | 35.572 | COC1(CC=O)CCC1 | COC1(CC=O)CCC1 | true | CCCC1(CC)CCC1 | C1CCC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
116,383 | 2.75665 | 1.27699 | 0.93287 | 4.1762 | 79.05 | -0.2566 | 0.0101 | 0.2668 | 1,302.9366 | 0.183575 | -424.280603 | -424.271603 | -424.270658 | -424.314772 | 33.642 | CCC1CCCOC1=O | CCC1CCCOC1=O | true | CCC1CCCCC1C | O=C1CCCCO1 | 128.171 | 33.974 | 1.3496 | 2 | 0 |
51,794 | 4.11415 | 0.93317 | 0.83218 | 2.7774 | 75.62 | -0.2479 | -0.022 | 0.2259 | 1,373.9679 | 0.159335 | -423.031227 | -423.022895 | -423.021951 | -423.065209 | 30.837 | O=CCC1CCC2OC12 | O=CCC1CCC2OC12 | true | CCCC1CCC2CC12 | C1CC2OC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
90,752 | 2.72075 | 1.49457 | 1.25033 | 3.3437 | 74.35 | -0.2281 | -0.011 | 0.217 | 1,060.0506 | 0.160198 | -423.045393 | -423.037332 | -423.036388 | -423.078542 | 31.224 | OC1CC2C1CCC2=O | O=C1CCC2C(O)CC12 | false | CC1CC2C(C)CCC12 | O=C1CCC2CCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
71,396 | 3.18089 | 1.37909 | 1.30403 | 1.6918 | 85.9 | -0.2173 | 0.086 | 0.3033 | 1,126.1579 | 0.193334 | -367.149878 | -367.141098 | -367.140154 | -367.182351 | 35.332 | CC12CN3C1C2C3(C)C | CC12CN3C1C2C3(C)C | true | CC1(C)C2CC3(C)C2C13 | C1C2C3CN1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
131,445 | 3.28189 | 1.5843 | 1.08434 | 2.2774 | 64.06 | -0.2168 | -0.003 | 0.2137 | 1,029.4171 | 0.102566 | -473.794407 | -473.787393 | -473.786449 | -473.826192 | 26.383 | OC1=NOC2=C1OCC2 | Oc1noc2c1OCC2 | false | CC1CCC2CCCC12 | c1noc2c1OCC2 | 127.099 | 27.3668 | 0.3151 | 4 | 1 |
106,062 | 2.64221 | 1.37149 | 1.20915 | 0.5137 | 89.62 | -0.2308 | 0.0888 | 0.3196 | 1,201.1404 | 0.205907 | -351.121649 | -351.112692 | -351.111748 | -351.154963 | 35.236 | CCC12C3CC1(C)CC23 | CCC12C3CC1(C)CC32 | false | CCC12C3CC1(C)CC32 | C1C2CC3C1C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
122,431 | 5.22269 | 0.58164 | 0.55568 | 2.6446 | 80.24 | -0.2201 | 0.0773 | 0.2974 | 1,997.5014 | 0.193143 | -441.444265 | -441.434079 | -441.433135 | -441.480363 | 36.721 | OCCCN1CC(O)C1 | OCCCN1CC(O)C1 | true | CCCCC1CC(C)C1 | C1CNC1 | 131.175 | 34.1496 | -0.9547 | 3 | 2 |
73,776 | 2.42094 | 1.72844 | 1.01501 | 4.5282 | 74.3 | -0.2339 | -0.0618 | 0.172 | 1,102.8971 | 0.112629 | -454.025601 | -454.016882 | -454.015937 | -454.059351 | 31.364 | CC1=C(N)C(=N)OC1=O | CC1=C(N)C(=N)OC1=O | true | CC1CC(C)C(C)C1C | N=C1C=CC(=O)O1 | 126.115 | 30.7061 | -0.24683 | 4 | 2 |
98,273 | 2.7648 | 0.9912 | 0.85384 | 1.5033 | 82.74 | -0.264 | 0.0181 | 0.2821 | 1,499.177 | 0.20278 | -425.4749 | -425.46352 | -425.462576 | -425.512258 | 40.096 | COC(=O)C(C)C(C)C | COC(=O)C(C)C(C)C | true | CCC(C)C(C)C(C)C | 130.187 | 36.018 | 1.4515 | 2 | 0 | |
18,251 | 4.29283 | 1.66761 | 1.37141 | 0.892 | 73.21 | -0.2304 | 0.0113 | 0.2418 | 944.6502 | 0.154503 | -347.783888 | -347.776467 | -347.775523 | -347.815698 | 28.248 | COC1C=CC2CC12 | COC1C=CC2CC21 | false | CCC1CCC2CC12 | C1=CC2CC2C1 | 110.156 | 31.534 | 1.2073 | 1 | 0 |
75,587 | 2.47794 | 1.57312 | 1.00778 | 5.5621 | 81.56 | -0.1988 | -0.0018 | 0.197 | 1,180.5414 | 0.161772 | -419.252889 | -419.244051 | -419.243106 | -419.286457 | 33.129 | CC1=CNCCNC1=O | CC1=CNCCNC1=O | true | CC1CCCCCC1C | O=C1C=CNCCN1 | 126.159 | 34.7694 | -0.3904 | 2 | 2 |
63,157 | 2.94031 | 1.28603 | 1.18491 | 0.2399 | 91.67 | -0.2235 | 0.0239 | 0.2473 | 1,205.0861 | 0.206984 | -351.167343 | -351.158466 | -351.157522 | -351.200199 | 35.465 | CC1(C)C2CCC=CC12 | CC1(C)C2C=CCCC21 | false | CC1(C)C2CCCCC21 | C1=CC2CC2CC1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
70,100 | 2.45435 | 1.89752 | 1.33124 | 1.8956 | 80.52 | -0.2323 | 0.0037 | 0.2359 | 1,013.9646 | 0.159174 | -385.870655 | -385.862813 | -385.861869 | -385.902447 | 31.722 | CC12OC1C=CC21CC1 | CC12OC1C=CC21CC1 | true | CC12CC1CCC21CC1 | C1=CC2(CC2)C2OC12 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
19,699 | 4.69222 | 1.69865 | 1.5653 | 2.7512 | 66.64 | -0.2343 | 0.0652 | 0.2996 | 852.5988 | 0.143777 | -363.771065 | -363.764342 | -363.763397 | -363.802106 | 26.414 | OCC1C2C3CN1C23 | OCC1C2C3CN1C32 | false | CCC1C2CC3C1C23 | C1C2C3CN1C23 | 111.144 | 28.3478 | -0.7089 | 2 | 1 |
36,187 | 3.83594 | 1.1193 | 1.10554 | 4.1771 | 79.22 | -0.2618 | 0.0355 | 0.2973 | 1,160.3141 | 0.14908 | -364.778719 | -364.771205 | -364.77026 | -364.811224 | 29.303 | N#CCC12CC3CC1C23 | N#CCC12CC3CC1C32 | false | CCCC12CC3CC1C32 | C1C2CC3C1C23 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
34,220 | 3.86095 | 1.3805 | 1.35695 | 3.8324 | 76.26 | -0.2592 | 0.0317 | 0.2909 | 985.7509 | 0.14055 | -380.880001 | -380.873539 | -380.872595 | -380.910766 | 26.552 | N#CC12CN3CC1C2C3 | N#CC12CN3CC1C2C3 | true | CCC12CC3CC1C2C3 | C1C2C3CN1CC23 | 120.155 | 31.466 | 0.07158 | 2 | 0 |
77,708 | 3.16278 | 1.30718 | 1.09076 | 0.9738 | 72.44 | -0.2502 | 0.0451 | 0.2953 | 1,132.7194 | 0.147009 | -439.014434 | -439.006174 | -439.00523 | -439.047292 | 31.861 | OC1C2(CN2)CC11CO1 | OC1C2(CN2)CC12CO2 | false | CC1C2(CC2)CC12CC2 | C1NC12CC1(CO1)C2 | 127.143 | 30.0405 | -1.138 | 3 | 2 |
68,535 | 2.698 | 2.01622 | 1.72812 | 0.3012 | 69.87 | -0.2372 | 0.0056 | 0.2428 | 869.5768 | 0.136247 | -421.785202 | -421.778406 | -421.777462 | -421.815826 | 28.462 | CC12OC(C=C1)C1OC21 | CC12C=CC(O1)C1OC12 | false | CC12CCC(C1)C1CC12 | C1=CC2OC1C1OC21 | 124.139 | 31.079 | 0.4811 | 2 | 0 |
55,902 | 2.67901 | 0.9875 | 0.8678 | 3.4635 | 71.52 | -0.2515 | -0.0244 | 0.2271 | 1,384.2208 | 0.132692 | -458.993186 | -458.983698 | -458.982753 | -459.029446 | 32.734 | CC(=O)OC1CC1C=O | CC(=O)OC1CC1C=O | true | CCC1CC1CC(C)C | C1CC1 | 128.127 | 29.725 | 0.1369 | 3 | 0 |
109,101 | 3.18753 | 1.23975 | 0.9513 | 5.4996 | 73.67 | -0.2385 | -0.0917 | 0.1467 | 1,214.9996 | 0.123956 | -437.946079 | -437.937372 | -437.936428 | -437.979978 | 31.237 | CCC1=CNC(=O)C1=O | CCC1=CNC(=O)C1=O | true | CCC1CCC(C)C1C | O=C1C=CNC1=O | 125.127 | 31.5237 | -0.0208 | 2 | 1 |
117,668 | 3.10856 | 0.85535 | 0.80964 | 0.1664 | 81.78 | -0.2555 | 0.0718 | 0.3272 | 1,546.1377 | 0.203218 | -425.40551 | -425.394682 | -425.393738 | -425.441601 | 40.178 | CC(O)(CCO)C1CC1 | CC(O)(CCO)C1CC1 | true | CCCC(C)(C)C1CC1 | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
22,463 | 3.4114 | 0.78384 | 0.64238 | 4.104 | 77.51 | -0.2574 | -0.0484 | 0.209 | 1,610.5769 | 0.10988 | -416.748022 | -416.738458 | -416.737514 | -416.783369 | 33.486 | ON=C(CCC#N)C#C | C#CC(CCC#N)=NO | false | CCCCC(CC)CC | 122.127 | 32.9015 | 0.75358 | 3 | 1 | |
107,955 | 3.14806 | 1.51961 | 1.33929 | 1.9593 | 71.59 | -0.2329 | -0.0099 | 0.223 | 991.796 | 0.136035 | -421.743192 | -421.735916 | -421.734972 | -421.774919 | 29.087 | OCC12OC3C1C=CC23 | OCC12OC3C1C=CC32 | false | CCC12CC3C1CCC32 | C1=CC2C3OC2C13 | 124.139 | 30.8098 | -0.0679 | 2 | 1 |
2,886 | 6.13505 | 2.12769 | 1.82654 | 4.4719 | 55.64 | -0.2685 | -0.0142 | 0.2543 | 678.3839 | 0.090997 | -323.382399 | -323.376361 | -323.375417 | -323.41262 | 21.369 | N#CC1OCC=C1 | N#CC1C=CCO1 | false | CCC1CCCC1 | C1=CCOC1 | 95.101 | 24.493 | 0.46498 | 2 | 0 |
114,959 | 3.29249 | 1.0364 | 0.88132 | 2.1994 | 73.09 | -0.2129 | 0.0579 | 0.2707 | 1,356.7022 | 0.160273 | -456.353286 | -456.344046 | -456.343102 | -456.387703 | 33.262 | COC1=NCC(CO)N1 | COC1=NCC(CO)N1 | true | CCC1CCC(CC)C1 | C1=NCCN1 | 130.147 | 33.3205 | -1.0471 | 4 | 2 |
129,583 | 3.72911 | 1.24906 | 1.02571 | 6.1118 | 74.31 | -0.2336 | 0.011 | 0.2446 | 1,148.8665 | 0.13832 | -414.167158 | -414.159271 | -414.158327 | -414.199972 | 30.119 | [NH3+]C1(CC1)C1=CN=N[N-]1 | [NH3+]C1(c2cnn[n-]2)CC1 | false | CC1(C2CCCC2)CC1 | c1nn[n-]c1C1CC1 | 124.147 | 29.1521 | -1.3352 | 2 | 1 |
31,558 | 3.22356 | 1.0904 | 0.82744 | 0.9619 | 85.2 | -0.17 | 0.0643 | 0.2343 | 1,424.7289 | 0.169756 | -403.187793 | -403.177654 | -403.17671 | -403.223054 | 36.231 | COC1=CC(C)=C(C)N1 | COc1cc(C)c(C)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 125.171 | 36.8187 | 1.64014 | 1 | 1 |
55,041 | 2.87978 | 1.17629 | 0.9878 | 3.2149 | 69.47 | -0.249 | 0.0304 | 0.2793 | 1,211.871 | 0.135554 | -455.12628 | -455.117548 | -455.116604 | -455.1607 | 31.789 | NC(=O)N1CC1C1CO1 | NC(=O)N1CC1C1CO1 | true | CC(C)C1CC1C1CC1 | C1NC1C1CO1 | 128.131 | 29.8174 | -0.8519 | 2 | 1 |
39,822 | 2.73387 | 1.53637 | 1.52892 | 1.6024 | 81.24 | -0.2526 | 0.0822 | 0.3348 | 1,022.8763 | 0.185563 | -387.072047 | -387.06465 | -387.063706 | -387.103503 | 30.584 | C1OC11C2CC1CCC2 | C1CC2CC(C1)C21CO1 | false | C1CC2CC(C1)C21CC1 | C1CC2CC(C1)C21CO1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
32,878 | 5.51627 | 0.81597 | 0.74895 | 0.4665 | 73.56 | -0.2019 | 0.0043 | 0.2062 | 1,523.2734 | 0.136022 | -455.158438 | -455.149426 | -455.148482 | -455.193149 | 31.933 | COCC1=NC(N)=CO1 | COCc1nc(N)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 31.6284 | 0.4032 | 4 | 1 |
61,231 | 2.86919 | 0.96065 | 0.79161 | 2.1759 | 84.99 | -0.2498 | 0.0587 | 0.3085 | 1,486.4692 | 0.179704 | -387.041897 | -387.031608 | -387.030664 | -387.077274 | 38.319 | CC(CC#C)C1CC1O | C#CCC(C)C1CC1O | false | CCCC(C)C1CC1C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
89,681 | 2.6141 | 1.27284 | 1.05207 | 3.4379 | 85.59 | -0.2387 | -0.016 | 0.2228 | 1,242.8757 | 0.180783 | -387.090874 | -387.081435 | -387.080491 | -387.124774 | 35.518 | CC1CC2(CC12C)C=O | CC1CC2(C=O)CC12C | false | CCC12CC(C)C1(C)C2 | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
27,903 | 2.05452 | 1.85478 | 0.97651 | 1.6811 | 78.09 | -0.1989 | 0.0233 | 0.2223 | 1,151.0861 | 0.127956 | -430.340723 | -430.332615 | -430.331671 | -430.372679 | 32.545 | NC1=CC(N)=NC(N)=N1 | Nc1cc(N)nc(N)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 125.135 | 35.2692 | -0.7768 | 5 | 3 |
19,063 | 4.97686 | 1.71386 | 1.69365 | 1.1079 | 75.64 | -0.2127 | 0.0977 | 0.3104 | 867.0728 | 0.168034 | -327.868841 | -327.862434 | -327.86149 | -327.89888 | 26.931 | CN1C2C1C1CC2C1 | CN1C2C3CC(C3)C21 | false | CC1C2C3CC(C3)C12 | C1C2CC1C1NC21 | 109.172 | 31.553 | 0.7088 | 1 | 0 |
93,661 | 2.42534 | 1.4784 | 1.1691 | 3.3992 | 83.2 | -0.2332 | 0.0379 | 0.2711 | 1,185.16 | 0.19415 | -404.412292 | -404.402465 | -404.401521 | -404.446454 | 36.549 | CN1CCC(C)(C)C1=O | CN1CCC(C)(C)C1=O | true | CC1CCC(C)(C)C1C | O=C1CCCN1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
2,945 | 6.06879 | 1.80561 | 1.52 | 1.3458 | 60.01 | -0.2521 | 0.088 | 0.34 | 835.8032 | 0.14901 | -346.857871 | -346.850571 | -346.849627 | -346.889986 | 25.768 | CCC1COCO1 | CCC1COCO1 | true | CCC1CCCC1 | C1COCO1 | 102.133 | 25.983 | 0.7693 | 2 | 0 |
18,602 | 3.22185 | 2.17687 | 1.7334 | 2.5283 | 66.54 | -0.2386 | 0.0657 | 0.3043 | 821.1317 | 0.155718 | -384.928602 | -384.921581 | -384.920637 | -384.959822 | 27.478 | OC1CC2CCOC12 | OC1CC2CCOC12 | true | CC1CC2CCCC12 | C1CC2CCC2O1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
14,597 | 5.45036 | 0.8085 | 0.72127 | 4.1476 | 70.29 | -0.2883 | -0.0644 | 0.2238 | 1,433.304 | 0.082846 | -377.492001 | -377.483881 | -377.482936 | -377.526087 | 26.756 | N=COCC#CC#N | N#CC#CCOC=N | false | CCCCCCCC | 108.1 | 28.1247 | 0.13705 | 3 | 1 | |
68,913 | 2.28057 | 1.74136 | 1.19222 | 0.2308 | 90.65 | -0.2331 | 0.0321 | 0.2652 | 1,149.6774 | 0.206279 | -351.171536 | -351.162583 | -351.161639 | -351.204312 | 35.958 | CC12CC1(C)CC=CC2 | CC12CC=CCC1(C)C2 | false | CC12CCCCC1(C)C2 | C1=CCC2CC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
130,062 | 4.13644 | 1.00307 | 0.90495 | 4.1625 | 68.93 | -0.2264 | -0.0069 | 0.2195 | 1,249.4286 | 0.103347 | -429.078265 | -429.070324 | -429.06938 | -429.111756 | 28.483 | NC1=NN(CC#N)C=N1 | N#CCn1cnc(N)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 123.119 | 30.0474 | -0.61612 | 5 | 1 |
95,318 | 2.58261 | 1.70178 | 1.47887 | 2.3553 | 75.76 | -0.2424 | 0.0701 | 0.3125 | 1,001.1439 | 0.186738 | -424.253864 | -424.246489 | -424.245545 | -424.285264 | 30.801 | OC1CCC2CCC1O2 | OC1CCC2CCC1O2 | true | CC1CCC2CCC1C2 | C1CC2CCC(C1)O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
46,294 | 3.35726 | 1.38784 | 1.27184 | 3.2448 | 61.69 | -0.2673 | -0.0173 | 0.25 | 987.6982 | 0.102107 | -473.851031 | -473.843954 | -473.84301 | -473.883137 | 25.773 | O=C1OCC11CN=CO1 | O=C1OCC12CN=CO2 | false | CC1CCC12CCCC2 | O=C1OCC12CN=CO2 | 127.099 | 28.134 | -0.6595 | 4 | 0 |
84,280 | 3.02173 | 1.46271 | 1.15762 | 1.0474 | 78.06 | -0.2351 | 0.0076 | 0.2427 | 1,091.324 | 0.160443 | -423.002021 | -422.993976 | -422.993032 | -423.034499 | 31.757 | OC1C=C2CCC2C1O | OC1C=C2CCC2C1O | true | CC1CC2CCC2C1C | C1=C2CCC2CC1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
41,089 | 3.3284 | 1.83424 | 1.68081 | 1.3892 | 75.75 | -0.225 | 0.0279 | 0.2529 | 873.1829 | 0.149513 | -401.787175 | -401.780871 | -401.779926 | -401.817398 | 27.03 | C1OC2C3CC4CN3C124 | C1C2C3OCC34C1CN24 | false | C1C2C3CCC34C1CC24 | C1C2C3OCC34C1CN24 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
46,061 | 3.66034 | 1.06228 | 0.92734 | 2.4032 | 79.18 | -0.2131 | -0.0169 | 0.1962 | 1,303.0687 | 0.171213 | -403.147211 | -403.138784 | -403.13784 | -403.180983 | 32.195 | O=C1CCN(C1)C1CC1 | O=C1CCN(C2CC2)C1 | false | CC1CCC(C2CC2)C1 | O=C1CCN(C2CC2)C1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
10,118 | 2.79502 | 1.46087 | 1.08353 | 3.9267 | 56.38 | -0.3034 | -0.0283 | 0.2752 | 1,045.3608 | 0.093374 | -435.751655 | -435.743202 | -435.742258 | -435.785855 | 27.974 | OCC(OC=O)C#N | N#CC(CO)OC=O | false | CCCC(CC)CC | 115.088 | 23.6358 | -0.95612 | 4 | 1 | |
93,065 | 2.21143 | 1.50143 | 0.98979 | 2.8449 | 84.4 | -0.2272 | -0.0115 | 0.2157 | 1,246.51 | 0.183277 | -387.126336 | -387.117499 | -387.116555 | -387.159892 | 33.902 | CC1CC=CCC(=O)C1 | CC1CC=CCC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CC=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
72,089 | 2.78817 | 1.67307 | 1.54745 | 1.5222 | 81.06 | -0.2284 | 0.0835 | 0.312 | 994.5751 | 0.185605 | -387.10667 | -387.099236 | -387.098292 | -387.138075 | 30.677 | CC12CC3CC1C2CO3 | CC12CC3CC1C2CO3 | true | CC12CC3CCC1C2C3 | C1OC2CC3C1C3C2 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
69,011 | 2.80197 | 1.34329 | 1.13631 | 2.6182 | 75.93 | -0.2632 | -0.0386 | 0.2247 | 1,098.7185 | 0.123347 | -400.763844 | -400.755434 | -400.754489 | -400.796977 | 31.004 | CC12CC1(CC2=O)C#N | CC12CC1(C#N)CC2=O | false | CCC12CC(C)C1(C)C2 | O=C1CC2CC12 | 121.139 | 30.394 | 0.87918 | 2 | 0 |
110,592 | 3.13543 | 1.35163 | 1.10593 | 2.2005 | 75.82 | -0.2289 | 0.0837 | 0.3126 | 1,151.2543 | 0.157356 | -422.923514 | -422.915068 | -422.914124 | -422.956622 | 31.893 | COC1C2C3OC2C13C | COC1C2C3OC2C13C | true | CCC1C2C3CC2C13C | C1C2C3OC2C13 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
119,086 | 2.08319 | 1.21491 | 0.92508 | 0.9469 | 89.23 | -0.2405 | 0.0807 | 0.3212 | 1,445.7971 | 0.227452 | -389.486401 | -389.475844 | -389.4749 | -389.52199 | 39.408 | CCOC1(CC)CCC1 | CCOC1(CC)CCC1 | true | CCCC1(CC)CCC1 | C1CCC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
125,550 | 4.79424 | 1.25323 | 1.01513 | 2.3354 | 76.03 | -0.2104 | 0.0377 | 0.2482 | 1,158.7594 | 0.138519 | -418.029542 | -418.021862 | -418.020918 | -418.062025 | 28.437 | CC1=NN2CCOC2=C1 | Cc1cc2n(n1)CCO2 | false | CC1CC2CCCC2C1 | c1cc2n(n1)CCO2 | 124.143 | 32.459 | 0.58392 | 3 | 0 |
3,216 | 3.4095 | 3.06275 | 2.14611 | 1.3866 | 63.34 | -0.2476 | 0.072 | 0.3196 | 687.4892 | 0.148544 | -309.687623 | -309.680591 | -309.679647 | -309.718189 | 26.885 | CC1C2CC2C1O | CC1C(O)C2CC12 | false | CC1C(C)C2CC12 | C1CC2CC12 | 98.145 | 26.7678 | 0.6331 | 1 | 1 |
29,691 | 2.43492 | 1.52776 | 0.9547 | 0.6351 | 80.61 | -0.1708 | 0.055 | 0.2258 | 1,228.8104 | 0.158477 | -419.237694 | -419.227452 | -419.226508 | -419.272835 | 36.612 | CN1C(C)=CC(O)=C1N | Cc1cc(O)c(N)n1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 126.159 | 36.2272 | 0.62132 | 3 | 2 |
108,560 | 3.31826 | 1.4718 | 1.26566 | 1.735 | 74.12 | -0.2383 | 0.0778 | 0.3161 | 1,049.9242 | 0.159846 | -422.97766 | -422.969921 | -422.968977 | -423.009875 | 30.221 | COC12COC3CC1C23 | COC12COC3CC1C32 | false | CCC12CCC3CC1C32 | C1OC2CC3C1C23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
90,775 | 3.13384 | 1.29623 | 1.13354 | 2.1205 | 76.76 | -0.2531 | 0.0571 | 0.3102 | 1,145.0017 | 0.183849 | -424.224962 | -424.216486 | -424.215542 | -424.258043 | 33.565 | OC1CC2C1CCC2O | OC1CC2C(O)CCC12 | false | CC1CC2C(C)CCC12 | C1CC2CCC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
88,463 | 2.72399 | 1.23522 | 1.17124 | 2.0276 | 81.97 | -0.225 | 0.0729 | 0.2979 | 1,205.7692 | 0.192929 | -404.294444 | -404.285063 | -404.284119 | -404.32831 | 35.729 | CC1CN1C1(C)COC1 | CC1CN1C1(C)COC1 | true | CC1CC1C1(C)CCC1 | C1OCC1N1CC1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
119,556 | 3.10793 | 1.04955 | 0.86503 | 1.9699 | 73.28 | -0.2568 | 0.0169 | 0.2737 | 1,331.2048 | 0.146978 | -439.049139 | -439.040352 | -439.039408 | -439.083259 | 32.416 | OCCC12CC1OC2=N | N=C1OC2CC12CCO | false | CCCC12CC1CC2C | N=C1OC2CC12 | 127.143 | 31.3525 | 0.13497 | 3 | 2 |
111,642 | 2.42582 | 1.44496 | 1.34134 | 1.1081 | 83.26 | -0.2234 | 0.0423 | 0.2657 | 1,119.2109 | 0.183668 | -387.077183 | -387.068552 | -387.067608 | -387.110683 | 32.706 | COC1C2CC=CCC12 | COC1C2CC=CCC21 | false | CCC1C2CCCCC12 | C1=CCC2CC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
99,805 | 1.9418 | 1.59464 | 1.13878 | 1.8645 | 70.85 | -0.2452 | -0.0383 | 0.2069 | 1,133.4686 | 0.131929 | -458.93867 | -458.928727 | -458.927783 | -458.973397 | 36.298 | CC(=O)C(O)(CO)C#C | C#CC(O)(CO)C(C)=O | false | CCC(C)(CC)C(C)C | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
124,138 | 3.5037 | 0.96081 | 0.76116 | 1.8512 | 88.03 | -0.2104 | 0.0108 | 0.2212 | 1,478.4897 | 0.136016 | -380.88597 | -380.87657 | -380.875626 | -380.922514 | 32.632 | CC#CC1=CNN=C1C | CC#Cc1c[nH]nc1C | false | CCCC1CCCC1C | c1cn[nH]c1 | 120.155 | 35.8767 | 1.08952 | 1 | 1 |
78,828 | 2.86495 | 1.72501 | 1.31769 | 3.1676 | 68.06 | -0.2741 | 0.0181 | 0.2922 | 943.9238 | 0.11391 | -416.751938 | -416.744736 | -416.743792 | -416.7836 | 27.527 | OC1C2C3C(C#N)C1N23 | N#CC1C2C(O)C3C1N23 | false | CCC1C2C(C)C3C1C23 | C1C2CC3C1N23 | 122.127 | 28.3128 | -1.06432 | 3 | 1 |
107,471 | 2.16164 | 1.55676 | 1.26552 | 1.6452 | 78.22 | -0.2459 | 0.0698 | 0.3157 | 1,138.6565 | 0.179752 | -424.199958 | -424.190279 | -424.189335 | -424.234038 | 36.885 | CCC12OC1CC2(C)O | CCC12OC1CC2(C)O | true | CCC12CC1CC2(C)C | C1CC2OC12 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
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