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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
37,493 | 3.34867 | 2.16699 | 1.91163 | 1.2259 | 83.3 | -0.1873 | -0.0664 | 0.1208 | 813.2654 | 0.162602 | -348.627009 | -348.621268 | -348.620324 | -348.656463 | 26.359 | C1C2C3C1C1C=C3CC21 | C1=C2CC3C1C1CC3C21 | false | C1C2CC3C1C1CC3C21 | C1=C2CC3C1C1CC3C21 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
21,373 | 5.5509 | 2.27952 | 1.61593 | 2.8529 | 57.61 | -0.2353 | -0.0348 | 0.2005 | 696.2541 | 0.075762 | -393.573283 | -393.568098 | -393.567154 | -393.602404 | 20.246 | N1C=NC2=CON=C12 | c1nc2conc2[nH]1 | false | C1CC2CCCC2C1 | c1nc2conc2[nH]1 | 109.088 | 26.1547 | 0.5509 | 3 | 1 |
77,048 | 3.23077 | 1.02907 | 0.8414 | 5.4278 | 69.44 | -0.2873 | -0.0068 | 0.2805 | 1,321.2771 | 0.123511 | -437.929397 | -437.920617 | -437.919673 | -437.963745 | 30.863 | CC1C(CC#N)OC1=O | CC1C(=O)OC1CC#N | false | CCCC1CC(C)C1C | O=C1CCO1 | 125.127 | 29.274 | 0.46158 | 3 | 0 |
100,254 | 2.17231 | 0.96407 | 0.85255 | 1.4461 | 90.81 | -0.2422 | 0.0568 | 0.299 | 1,556.1005 | 0.201921 | -388.272545 | -388.260494 | -388.25955 | -388.311064 | 42.147 | CCC(C)(CO)C#CC | CC#CC(C)(CC)CO | false | CCCC(C)(CC)CC | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
13,657 | 5.95848 | 0.88407 | 0.81486 | 3.5347 | 77.38 | -0.2473 | -0.0644 | 0.1829 | 1,353.6007 | 0.116812 | -362.604547 | -362.596052 | -362.595108 | -362.638519 | 28.948 | CN1CC1C#CC=O | CN1CC1C#CC=O | true | CCCCC1CC1C | C1CN1 | 109.128 | 30.258 | -0.4973 | 2 | 0 |
82,467 | 2.59795 | 1.62482 | 1.46697 | 0.1099 | 88.93 | -0.2589 | 0.0954 | 0.3543 | 1,068.3718 | 0.207749 | -351.134088 | -351.126103 | -351.125159 | -351.165855 | 33.351 | CC1C2CC3(C)C2CC13 | CC1C2CC3(C)C1CC23 | false | CC1C2CC3(C)C1CC23 | C1C2CC3C1CC23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
58,597 | 2.11859 | 1.23151 | 1.04734 | 3.593 | 81.83 | -0.2589 | 0.0328 | 0.2917 | 1,287.3596 | 0.181759 | -383.267285 | -383.257372 | -383.256428 | -383.302459 | 36.712 | CC(C)C1(CC#N)CN1 | CC(C)C1(CC#N)CN1 | true | CCCC1(C(C)C)CC1 | C1CN1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
75,337 | 2.62545 | 1.67801 | 1.1507 | 3.5131 | 75.67 | -0.2458 | -0.054 | 0.1918 | 1,067.9319 | 0.136123 | -421.848792 | -421.840895 | -421.839951 | -421.881238 | 29.92 | CC1=CCC2OC2C1=O | CC1=CCC2OC2C1=O | true | CC1CCC2CC2C1C | O=C1C=CCC2OC12 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
45,422 | 2.44519 | 1.69144 | 1.67247 | 3.3815 | 78.52 | -0.2459 | 0.0394 | 0.2853 | 973.3169 | 0.175791 | -403.193972 | -403.186751 | -403.185807 | -403.225588 | 29.329 | N=C1OC2CCC1CC2 | N=C1OC2CCC1CC2 | true | CC1CC2CCC1CC2 | N=C1OC2CCC1CC2 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
100,279 | 1.92875 | 1.52198 | 1.06195 | 4.7676 | 70.96 | -0.2469 | 0.0076 | 0.2545 | 1,209.1714 | 0.170175 | -477.449496 | -477.439643 | -477.438699 | -477.48393 | 36.534 | C[NH2+]C(C)(CO)C([O-])=O | C[NH2+]C(C)(CO)C(=O)[O-] | false | CCC(C)(CC)C(C)C | 133.147 | 28.3472 | -3.3195 | 3 | 2 | |
119,685 | 4.37247 | 1.00096 | 0.96811 | 0.7765 | 82.98 | -0.233 | 0.1002 | 0.3331 | 1,338.4625 | 0.182481 | -387.031981 | -387.02357 | -387.022626 | -387.065491 | 32.598 | CCOC12CC3CC1C23 | CCOC12CC3CC1C32 | false | CCCC12CC3CC1C32 | C1C2CC3C1C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
123,180 | 7.29924 | 0.46065 | 0.44758 | 3.7846 | 81.04 | -0.2443 | 0.0749 | 0.3193 | 2,427.6378 | 0.192751 | -441.435225 | -441.42451 | -441.423565 | -441.472971 | 36.835 | OCCCOCC1CN1 | OCCCOCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 131.175 | 34.3125 | -0.6428 | 3 | 2 |
4,979 | 3.35526 | 2.2367 | 1.34384 | 1.3825 | 72.08 | -0.1888 | 0.015 | 0.2038 | 867.0465 | 0.121239 | -362.731421 | -362.724498 | -362.723554 | -362.761949 | 27.764 | NC1=CC=CC=C1O | Nc1ccccc1O | false | CC1CCCCC1C | c1ccccc1 | 109.128 | 32.5192 | 0.9744 | 2 | 2 |
26,925 | 2.34021 | 1.63895 | 0.97108 | 4.9519 | 81.25 | -0.1829 | -0.0221 | 0.1608 | 1,172.0621 | 0.13671 | -418.067946 | -418.059093 | -418.058148 | -418.101459 | 32.975 | CC1=C(C=O)C(N)=CN1 | Cc1[nH]cc(N)c1C=O | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 124.143 | 35.3296 | 0.71782 | 2 | 2 |
34,402 | 2.20298 | 1.6933 | 1.25868 | 4.1881 | 82.25 | -0.2918 | 0.0317 | 0.3235 | 1,087.5463 | 0.173821 | -366.039334 | -366.031414 | -366.03047 | -366.071848 | 31.071 | N#CC12CCC1CCC2 | N#CC12CCCC1CC2 | false | CCC12CCCC1CC2 | C1CC2CCC2C1 | 121.183 | 34.621 | 2.09028 | 1 | 0 |
98,909 | 7.00668 | 0.56192 | 0.52584 | 2.9909 | 91.82 | -0.2411 | -0.0195 | 0.2216 | 2,043.8424 | 0.131502 | -384.659861 | -384.649464 | -384.64852 | -384.697063 | 35.919 | CCC(=O)CC#CC#C | C#CC#CCC(=O)CC | false | CCCCCC(C)CC | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
79,927 | 2.52157 | 1.4164 | 1.19232 | 3.0089 | 77.24 | -0.2216 | 0.0112 | 0.2328 | 1,129.3528 | 0.158014 | -423.019938 | -423.011155 | -423.010211 | -423.052686 | 34.418 | CC1=CC2C(O)C2(O)C1 | CC1=CC2C(O)C2(O)C1 | true | CC1CC2C(C)C2(C)C1 | C1=CC2CC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
56,066 | 5.30815 | 0.60874 | 0.57396 | 5.6993 | 76.88 | -0.2404 | -0.0256 | 0.2147 | 1,889.8143 | 0.132294 | -455.17896 | -455.168657 | -455.167713 | -455.216554 | 34.118 | CC(=O)NC=NCC=O | CC(=O)NC=NCC=O | true | CCCCCCC(C)C | 128.131 | 33.2397 | -0.6503 | 3 | 1 | |
124,678 | 3.82634 | 1.04168 | 1.01313 | 1.4367 | 70.46 | -0.2654 | -0.0486 | 0.2168 | 1,205.3974 | 0.124615 | -434.09651 | -434.08811 | -434.087166 | -434.131679 | 29.053 | CC(C=O)N1C=NC=N1 | CC(C=O)n1cncn1 | false | CCC(C)C1CCCC1 | c1nc[nH]n1 | 125.131 | 30.797 | 0.038 | 4 | 0 |
71,366 | 2.992 | 1.98404 | 1.5964 | 3.0767 | 74.28 | -0.2399 | 0.0762 | 0.3161 | 881.9239 | 0.15076 | -401.877876 | -401.871626 | -401.870682 | -401.907985 | 27.548 | OC12CC3C1C1NC1C23 | OC12CC3C1C1NC1C32 | false | CC12CC3C1C1CC1C32 | C1C2C3C1C2C1NC13 | 123.155 | 30.7485 | -0.6626 | 2 | 2 |
122,141 | 2.06109 | 0.85735 | 0.66916 | 2.1357 | 86.36 | -0.2478 | 0.0753 | 0.3231 | 1,826.1721 | 0.226467 | -426.628079 | -426.616357 | -426.615413 | -426.666379 | 41.348 | CCCOC(CC)CO | CCCOC(CC)CO | true | CCCCC(CC)CC | 132.203 | 37.4078 | 1.1839 | 2 | 1 | |
26,623 | 2.47898 | 1.91565 | 1.0806 | 2.9327 | 67.78 | -0.2052 | -0.0429 | 0.1623 | 1,004.4692 | 0.090383 | -489.922149 | -489.91489 | -489.913946 | -489.953741 | 27.913 | OC1=C(O)C(=N)OC=N1 | N=c1ocnc(O)c1O | false | CC1CCCC(C)C1C | N=c1ccnco1 | 128.087 | 25.6873 | -0.43473 | 5 | 3 |
97,907 | 4.35101 | 0.545 | 0.51549 | 2.8834 | 90.04 | -0.2434 | -0.0233 | 0.2202 | 2,183.7903 | 0.178936 | -387.084921 | -387.073629 | -387.072685 | -387.125058 | 38.322 | CCC#CCC(C)C=O | CCC#CCC(C)C=O | true | CCCCCC(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
2,159 | 3.66433 | 2.93351 | 1.74432 | 1.7816 | 56.75 | -0.2424 | -0.0247 | 0.2177 | 714.6572 | 0.125 | -345.678211 | -345.671405 | -345.670461 | -345.709025 | 24.636 | CC1COCC1=O | CC1COCC1=O | true | CC1CCCC1C | O=C1CCOC1 | 100.117 | 24.99 | 0.2218 | 2 | 0 |
2,299 | 7.66503 | 1.19472 | 1.10233 | 1.3777 | 67.82 | -0.2615 | 0.0808 | 0.3423 | 1,088.3004 | 0.171885 | -310.904631 | -310.896679 | -310.895734 | -310.937138 | 28.752 | OCCC1CCC1 | OCCC1CCC1 | true | CCCC1CCC1 | C1CCC1 | 100.161 | 29.0438 | 1.1689 | 1 | 1 |
100,391 | 1.78768 | 1.36634 | 0.95041 | 1.1563 | 78.81 | -0.2582 | -0.0439 | 0.2143 | 1,330.3395 | 0.166851 | -440.295835 | -440.285149 | -440.284205 | -440.331994 | 37.51 | CCC(C)(OC=N)C=O | CCC(C)(C=O)OC=N | false | CCCC(C)(CC)CC | 129.159 | 34.6287 | 0.97767 | 3 | 1 | |
66,491 | 3.05092 | 1.77686 | 1.41793 | 1.0679 | 67.05 | -0.2183 | 0.0651 | 0.2834 | 916.0915 | 0.124396 | -437.774131 | -437.767239 | -437.766295 | -437.804882 | 28.71 | OC12C3C1C1(O)CN3C21 | OC12CN3C4C1C4(O)C32 | false | CC12CC3C4C1C4(C)C32 | C1C2C3C4C2N1C34 | 125.127 | 27.6716 | -1.8416 | 3 | 2 |
125,266 | 7.21628 | 0.82835 | 0.75396 | 4.781 | 67.28 | -0.2703 | -0.029 | 0.2413 | 1,423.8654 | 0.099457 | -473.843072 | -473.834819 | -473.833875 | -473.876925 | 28.445 | CC1=CC(OC=O)=NO1 | Cc1cc(OC=O)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 127.099 | 27.932 | 0.51822 | 4 | 0 |
110,962 | 2.84628 | 1.29024 | 1.13698 | 1.2235 | 68.76 | -0.2457 | -0.0013 | 0.2444 | 1,111.9396 | 0.135066 | -458.91569 | -458.907134 | -458.90619 | -458.948995 | 32.06 | OCC1C2CC1(O)C2=O | O=C1C2CC1(O)C2CO | false | CCC1C2CC1(C)C2C | O=C1C2CC1C2 | 128.127 | 28.6396 | -1.0714 | 3 | 2 |
20,562 | 4.5897 | 1.60809 | 1.24041 | 6.1453 | 61.82 | -0.2723 | -0.0068 | 0.2655 | 940.2917 | 0.12096 | -392.145304 | -392.137911 | -392.136966 | -392.177228 | 26.873 | CC([NH3+])C1=N[N-]N=N1 | CC([NH3+])c1nn[n-]n1 | false | CC(C)C1CCCC1 | c1nn[n-]n1 | 113.124 | 24.4501 | -1.8683 | 3 | 1 |
108,078 | 2.60988 | 1.46626 | 1.20984 | 2.2466 | 75.24 | -0.2312 | 0.0683 | 0.2995 | 1,109.552 | 0.15851 | -422.959157 | -422.95061 | -422.949666 | -422.992505 | 32.418 | CC12C3CC1OC23CO | CC12C3CC1C2(CO)O3 | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
39,847 | 2.7442 | 1.78142 | 1.37318 | 2.0001 | 77.74 | -0.2438 | 0.0646 | 0.3085 | 990.1505 | 0.160957 | -385.844219 | -385.837157 | -385.836212 | -385.875458 | 29.438 | C1C2C3CC3C3(CO3)C12 | C1C2C3CC3C3(CO3)C12 | true | C1C2C3CC3C3(CC3)C12 | C1C2C3CC3C3(CO3)C12 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
78,519 | 2.30051 | 1.8036 | 1.17259 | 1.0225 | 88.08 | -0.2029 | 0.0948 | 0.2978 | 1,147.0833 | 0.192484 | -367.126433 | -367.117338 | -367.116394 | -367.159402 | 35.633 | CN1C2C3(C)CC2(C)C13 | CN1C2C3(C)CC2(C)C13 | true | CC1C2C3(C)CC2(C)C13 | C1C2C3NC2C13 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
28,567 | 3.61917 | 1.12346 | 0.92494 | 0.0223 | 85.57 | -0.1943 | 0.0249 | 0.2192 | 1,310.442 | 0.159681 | -385.920469 | -385.912005 | -385.91106 | -385.954032 | 31.872 | CC1=CC=C(O1)C1CC1 | Cc1ccc(C2CC2)o1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CC2)c1 | 122.167 | 35.42 | 2.46542 | 1 | 0 |
6,170 | 3.52771 | 1.45462 | 1.32907 | 14.8691 | 68.94 | -0.1663 | -0.0307 | 0.1356 | 983.6688 | 0.141465 | -400.946882 | -400.93845 | -400.937506 | -400.979667 | 31.127 | CC1([NH3+])CC1C([O-])=O | CC1([NH3+])CC1C(=O)[O-] | false | CC(C)C1CC1(C)C | C1CC1 | 115.132 | 24.4071 | -2.2432 | 2 | 1 |
106,340 | 4.97206 | 0.91682 | 0.88909 | 1.9632 | 84.62 | -0.2537 | 0.0459 | 0.2996 | 1,347.2161 | 0.158244 | -385.804334 | -385.795545 | -385.794601 | -385.837716 | 33.879 | OCC12CC(C1)(C2)C#C | C#CC12CC(CO)(C1)C2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1C2 | 122.167 | 34.6358 | 0.7822 | 1 | 1 |
44,055 | 2.70778 | 1.73636 | 1.58283 | 2.0326 | 64.25 | -0.2481 | -0.0499 | 0.1982 | 895.8461 | 0.111467 | -457.673269 | -457.666174 | -457.665229 | -457.704818 | 27.379 | O=C1CC23COC12CO3 | O=C1CC23COC12CO3 | true | CC1CC23CCC12CC3 | O=C1CC23COC12CO3 | 126.111 | 26.99 | -0.5028 | 3 | 0 |
97,913 | 5.07645 | 0.5044 | 0.48243 | 0.104 | 99.89 | -0.2388 | 0.0576 | 0.2963 | 2,430.8503 | 0.226449 | -352.350251 | -352.33833 | -352.337386 | -352.389113 | 42.016 | CCC#CCC(C)CC | CCC#CCC(C)CC | true | CCCCCC(C)CC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
33,902 | 4.30567 | 1.28802 | 1.18078 | 2.6595 | 72.24 | -0.2465 | 0.0042 | 0.2507 | 1,035.1605 | 0.111433 | -420.510476 | -420.503334 | -420.50239 | -420.541952 | 28.14 | C#CC12OC1C1OCC21 | C#CC12OC1C1OCC12 | false | CCC12CC1C1CCC12 | C1OC2C1C1OC21 | 122.123 | 29.667 | -0.2142 | 2 | 0 |
118,901 | 3.60969 | 0.90424 | 0.87761 | 1.3414 | 86.65 | -0.2455 | 0.0206 | 0.2661 | 1,480.3566 | 0.205114 | -388.311819 | -388.302122 | -388.301178 | -388.346356 | 37.203 | CCCC1(O)CC=CC1 | CCCC1(O)CC=CC1 | true | CCCC1(C)CCCC1 | C1=CCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
129,733 | 2.37489 | 1.92988 | 1.07056 | 3.4933 | 69.91 | -0.2158 | -0.0541 | 0.1617 | 1,027.446 | 0.102597 | -466.161693 | -466.153661 | -466.152717 | -466.194836 | 29.42 | NC1=C(O)NN=NC1=N | N=c1nn[nH]c(O)c1N | false | CC1CCCC(C)C1C | N=c1cc[nH]nn1 | 127.107 | 28.3146 | -1.42803 | 5 | 4 |
64,604 | 2.47719 | 1.58036 | 1.30526 | 5.7479 | 72.08 | -0.2402 | -0.031 | 0.2092 | 1,016.3726 | 0.123594 | -434.097244 | -434.088561 | -434.087617 | -434.130912 | 31.335 | CC1(C=O)N=CNC1=N | CC1(C=O)N=CNC1=N | true | CCC1(C)CCCC1C | N=C1CN=CN1 | 125.131 | 33.8234 | -0.44723 | 3 | 2 |
48,964 | 3.71699 | 1.3459 | 1.18211 | 3.0573 | 80.26 | -0.2419 | -0.0218 | 0.22 | 1,082.7719 | 0.161045 | -385.89052 | -385.883107 | -385.882163 | -385.922385 | 29.321 | O=CC12CC3CCC1C23 | O=CC12CC3CCC1C32 | false | CCC12CC3CCC1C32 | C1CC2C3CC1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
19,994 | 3.67523 | 1.53181 | 1.21697 | 3.0662 | 70.68 | -0.2579 | 0.0129 | 0.2708 | 995.3465 | 0.130635 | -342.747864 | -342.740324 | -342.73938 | -342.780132 | 27.835 | N#CC1CN1C1CC1 | N#CC1CN1C1CC1 | true | CCC1CC1C1CC1 | C1CC1N1CC1 | 108.144 | 29.129 | 0.35658 | 2 | 0 |
69,794 | 2.63032 | 1.91982 | 1.30987 | 3.9885 | 68 | -0.2334 | -0.0433 | 0.19 | 959.3502 | 0.124076 | -437.850135 | -437.842624 | -437.84168 | -437.881959 | 28.953 | CC12NC1C1OC1C2=O | CC12NC1C1OC1C2=O | true | CC1C2CC2C2CC12C | O=C1C2NC2C2OC12 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
59,943 | 2.50736 | 1.00836 | 0.97209 | 4.773 | 83.27 | -0.2666 | 0.0285 | 0.2951 | 1,405.2774 | 0.189829 | -404.366524 | -404.355327 | -404.354382 | -404.403024 | 40.637 | CC(C)OC(C)(C)C#N | CC(C)OC(C)(C)C#N | true | CCC(C)(C)CC(C)C | 127.187 | 35.913 | 1.71358 | 2 | 0 | |
114,190 | 3.52061 | 1.10841 | 0.93842 | 2.1117 | 78.61 | -0.2218 | -0.0271 | 0.1947 | 1,296.9513 | 0.157493 | -423.007454 | -422.99828 | -422.997336 | -423.041973 | 33.262 | COC1CC2(CC2)C1=O | COC1CC2(CC2)C1=O | true | CCC1CC2(CC2)C1C | O=C1CCC12CC2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
81,082 | 2.80645 | 1.45722 | 1.18845 | 1.2876 | 68.12 | -0.2415 | 0.0532 | 0.2946 | 1,063.0427 | 0.134498 | -458.85859 | -458.850539 | -458.849595 | -458.892127 | 30.254 | OC1C2CC1(O2)C1CO1 | OC1C2CC1(C1CO1)O2 | false | CC1C2CC1(C1CC1)C2 | C1OC1C12CC(C1)O2 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
90,449 | 2.9072 | 1.34579 | 1.14835 | 0.8809 | 77.68 | -0.2393 | 0.0056 | 0.2449 | 1,122.1164 | 0.159914 | -423.001267 | -422.993145 | -422.992201 | -423.033788 | 32.217 | OC1CC2C(O)CC=C12 | OC1CC2C1=CCC2O | false | CC1CC2C(C)CCC12 | C1=C2CCC2CC1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
63,769 | 2.94991 | 1.43645 | 1.17842 | 2.5554 | 72.31 | -0.2529 | 0.0042 | 0.257 | 1,058.8209 | 0.13496 | -417.967231 | -417.958794 | -417.957849 | -417.999815 | 32.275 | CC1(O)CN2C(C#N)C12 | CC1(O)CN2C(C#N)C21 | false | CCC1C2CC(C)(C)C12 | C1CN2CC12 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
92,412 | 2.22357 | 1.63678 | 1.28997 | 3.7137 | 72.73 | -0.2391 | -0.0003 | 0.2388 | 1,041.0215 | 0.136725 | -417.968676 | -417.960637 | -417.959692 | -418.001463 | 30.466 | OC1CN2CCC12C#N | N#CC12CCN1CC2O | false | CCC12CCC1CC2C | C1CN2CCC12 | 124.143 | 30.5408 | -0.67102 | 3 | 1 |
64,311 | 2.27835 | 1.72866 | 1.26261 | 3.6238 | 77.64 | -0.2487 | -0.059 | 0.1897 | 1,059.1107 | 0.15935 | -423.072631 | -423.064191 | -423.063247 | -423.105133 | 33.212 | CC1(O)CCC=CC1=O | CC1(O)CCC=CC1=O | true | CC1CCCCC1(C)C | O=C1C=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
33,451 | 2.55238 | 1.60525 | 1.15088 | 6.1392 | 71.42 | -0.2595 | -0.013 | 0.2465 | 1,031.6513 | 0.101694 | -395.693107 | -395.685433 | -395.684489 | -395.725389 | 28.395 | N#CC1(C#N)C2CNC12 | N#CC1(C#N)C2CNC21 | false | CCC1(CC)C2CCC21 | C1NC2CC12 | 119.127 | 28.9397 | -0.37844 | 3 | 1 |
93,676 | 2.45967 | 1.42622 | 1.18506 | 1.6562 | 81.15 | -0.2391 | 0.0654 | 0.3045 | 1,191.1239 | 0.204274 | -425.440626 | -425.430529 | -425.429585 | -425.474862 | 38.604 | CC1OCC(C)(C)C1O | CC1OCC(C)(C)C1O | true | CC1CCC(C)(C)C1C | C1CCOC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
6,403 | 3.13137 | 1.26187 | 1.05471 | 1.9133 | 72.18 | -0.2418 | -0.0069 | 0.2349 | 1,219.6651 | 0.172936 | -386.159167 | -386.148868 | -386.147924 | -386.195643 | 35.313 | COC(C)CC(C)=O | COC(C)CC(C)=O | true | CCC(C)CC(C)C | 116.16 | 31.769 | 1.0004 | 2 | 0 | |
91,003 | 3.91202 | 1.27419 | 1.12539 | 0.1907 | 89.5 | -0.279 | 0.0866 | 0.3656 | 1,189.6637 | 0.209147 | -351.131634 | -351.124075 | -351.12313 | -351.1632 | 31.792 | CC1CC2C3CC2C3C1 | CC1CC2C3CC2C3C1 | true | CC1CC2C3CC2C3C1 | C1CC2C3CC2C3C1 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
49,135 | 3.40041 | 1.15296 | 0.88076 | 0.7056 | 72.56 | -0.2497 | -0.108 | 0.1418 | 1,226.0378 | 0.112103 | -457.792116 | -457.784235 | -457.78329 | -457.825054 | 28.502 | O=CC1=CC(=O)COC1 | O=CC1=CC(=O)COC1 | true | CCC1CCCC(C)C1 | O=C1C=CCOC1 | 126.111 | 29.973 | -0.289 | 3 | 0 |
80,223 | 2.27123 | 1.5566 | 1.21725 | 4.5706 | 72.02 | -0.2518 | -0.0426 | 0.2092 | 1,071.6156 | 0.121949 | -437.862537 | -437.854008 | -437.853063 | -437.895993 | 30.824 | CC1N2CC(=O)C12C=O | CC1N2CC(=O)C12C=O | true | CCC12C(C)CC1C2C | O=C1CN2CC12 | 125.127 | 29.97 | -0.7891 | 3 | 0 |
41,201 | 2.93631 | 1.70759 | 1.54134 | 0.7111 | 75.09 | -0.2411 | 0.0482 | 0.2893 | 940.3621 | 0.161291 | -422.905699 | -422.898892 | -422.897948 | -422.936436 | 28.799 | C1OC23CC(OCC2)C13 | C1CC23CC(O1)C2CO3 | false | C1CC2CC3(C1)CCC23 | C1CC23CC(O1)C2CO3 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
81,052 | 2.48109 | 1.42389 | 1.14345 | 2.4598 | 79.58 | -0.2197 | -0.0234 | 0.1963 | 1,161.2579 | 0.169766 | -403.088453 | -403.079319 | -403.078375 | -403.123222 | 33.754 | CC1N2CC1(C2)C(C)=O | CC(=O)C12CN(C1)C2C | false | CC(C)C12CC(C1)C2C | C1C2CN1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
58,762 | 3.08758 | 1.42545 | 1.21436 | 1.5783 | 81.87 | -0.232 | 0.0034 | 0.2354 | 1,122.0712 | 0.181929 | -387.051531 | -387.04301 | -387.042065 | -387.084376 | 33.93 | CC(C)C12CC(O1)C=C2 | CC(C)C12C=CC(C1)O2 | false | CC(C)C12CCC(C1)C2 | C1=CC2CC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
47,027 | 3.86667 | 1.35945 | 1.04852 | 6.5115 | 73.94 | -0.2286 | -0.019 | 0.2097 | 1,084.8143 | 0.127008 | -437.905822 | -437.898795 | -437.897851 | -437.937282 | 27.491 | O=C1OCC2CNC2=C1 | O=C1C=C2NCC2CO1 | false | CC1CCC2CCC2C1 | O=C1C=C2NCC2CO1 | 125.127 | 30.5347 | -0.3535 | 3 | 1 |
133,702 | 2.6059 | 1.24506 | 1.15767 | 2.6781 | 57.67 | -0.2728 | 0.0679 | 0.3407 | 1,097.4151 | 0.118858 | -569.384067 | -569.375024 | -569.37408 | -569.417963 | 33.281 | CC1(CC1O)C(F)(F)F | CC1(C(F)(F)F)CC1O | false | CC1CC1(C)C(C)(C)C | C1CC1 | 140.104 | 24.7858 | 1.3196 | 1 | 1 |
105,673 | 2.02104 | 1.34537 | 1.21729 | 2.7464 | 78.81 | -0.2425 | -0.0307 | 0.2118 | 1,215.4406 | 0.179752 | -424.225441 | -424.215323 | -424.214379 | -424.260808 | 36.322 | CCC1(OCC1C)C=O | CCC1(C=O)OCC1C | false | CCC1(CC)CCC1C | C1COC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
13,169 | 2.93251 | 1.81281 | 1.40463 | 3.8021 | 67.66 | -0.2607 | 0.0347 | 0.2954 | 941.9132 | 0.14216 | -363.862635 | -363.854442 | -363.853498 | -363.895719 | 29.059 | CC(C#N)C1CCO1 | CC(C#N)C1CCO1 | true | CCC(C)C1CCC1 | C1COC1 | 111.144 | 29.134 | 0.93498 | 2 | 0 |
9,716 | 3.5508 | 1.5687 | 1.51602 | 2.8194 | 73.68 | -0.2365 | -0.0262 | 0.2102 | 937.6302 | 0.153222 | -347.831725 | -347.823656 | -347.822712 | -347.864396 | 29.816 | CC1(CCC=C1)C=O | CC1(C=O)C=CCC1 | false | CCC1(C)CCCC1 | C1=CCCC1 | 110.156 | 32.545 | 1.5416 | 1 | 0 |
71,991 | 1.91615 | 1.80118 | 1.68715 | 2.266 | 75.6 | -0.2147 | 0.052 | 0.2668 | 997.7888 | 0.158003 | -422.967545 | -422.958845 | -422.957901 | -423.000124 | 33.988 | CC12CC3CC1(O)C23O | CC12CC3CC1(O)C32O | false | CC12CC3CC1(C)C32C | C1C2CC3C1C23 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
98,485 | 2.35313 | 1.30018 | 0.95668 | 2.8347 | 65.29 | -0.2659 | -0.0508 | 0.2152 | 1,229.814 | 0.133052 | -496.079182 | -496.069794 | -496.06885 | -496.1138 | 33.727 | OCC(=O)C1(CO)CO1 | O=C(CO)C1(CO)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 132.115 | 27.8616 | -1.6909 | 4 | 2 |
55,759 | 3.42085 | 1.08868 | 0.95038 | 2.1212 | 79.82 | -0.2333 | -0.0084 | 0.2249 | 1,298.0982 | 0.170187 | -403.13158 | -403.122526 | -403.121582 | -403.16634 | 33.472 | CC(=O)CC12CCC1N2 | CC(=O)CC12CCC1N2 | true | CC(C)CC12CCC1C2 | C1CC2NC12 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
50,752 | 3.2481 | 1.1778 | 0.90296 | 2.863 | 74.22 | -0.2448 | -0.0235 | 0.2213 | 1,249.7456 | 0.147972 | -439.100125 | -439.091775 | -439.090831 | -439.133872 | 30.592 | O=CC1CCCOC=N1 | O=CC1CCCOC=N1 | true | CCC1CCCCCC1 | C1=NCCCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
23,681 | 3.97905 | 1.9356 | 1.30217 | 3.0388 | 50.35 | -0.2873 | -0.0537 | 0.2336 | 794.454 | 0.061369 | -462.773897 | -462.768376 | -462.767432 | -462.803836 | 20.406 | FC1=NC(F)=NC=C1 | Fc1ccnc(F)n1 | false | CC1CCCC(C)C1 | c1cncnc1 | 116.07 | 21.948 | 0.7548 | 2 | 0 |
60,051 | 2.56908 | 0.99736 | 0.9 | 1.9685 | 86.3 | -0.2191 | 0.0643 | 0.2833 | 1,474.04 | 0.21423 | -405.522481 | -405.511357 | -405.510412 | -405.558654 | 41.096 | CC(O)CC1(C)CN1C | CC(O)CC1(C)CN1C | true | CC(C)CC1(C)CC1C | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
79,114 | 2.57684 | 2.04482 | 1.55585 | 4.552 | 63.47 | -0.2594 | 0.0066 | 0.266 | 867.2703 | 0.114016 | -457.764317 | -457.757629 | -457.756684 | -457.795326 | 26.588 | OC1C2C3OC(=O)C1C23 | O=C1OC2C3C(O)C1C23 | false | CC1CC2C3C(C)C1C23 | O=C1OC2C3CC1C32 | 126.111 | 26.3568 | -0.8515 | 3 | 1 |
34,888 | 2.2834 | 1.76814 | 1.22184 | 5.0675 | 72.98 | -0.2735 | 0.0191 | 0.2926 | 1,028.2912 | 0.124033 | -400.700624 | -400.693013 | -400.692068 | -400.732896 | 29.028 | N#CC1C2OC2C11CC1 | N#CC1C2OC2C12CC2 | false | CCC1C2CC2C12CC2 | C1CC12CC1OC12 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
47,394 | 2.72476 | 1.64294 | 1.26324 | 2.66 | 72.57 | -0.2457 | 0.011 | 0.2567 | 1,033.8529 | 0.149321 | -439.087413 | -439.079608 | -439.078664 | -439.120141 | 29.493 | N=C1OCCC11CCO1 | N=C1OCCC12CCO2 | false | CC1CCCC12CCC2 | N=C1OCCC12CCO2 | 127.143 | 31.5957 | 0.54307 | 3 | 1 |
113,148 | 3.34017 | 0.7469 | 0.67734 | 1.5826 | 94.37 | -0.2237 | 0.0465 | 0.2703 | 1,799.3734 | 0.19156 | -367.178097 | -367.166866 | -367.165922 | -367.216274 | 39.328 | CCC1NC1(C)C#CC | CC#CC1(C)NC1CC | false | CCCC1(C)CC1CC | C1CN1 | 123.199 | 39.0697 | 1.1502 | 1 | 1 |
76,879 | 2.41933 | 1.93926 | 1.60444 | 0.6436 | 66.91 | -0.2357 | 0.0135 | 0.2492 | 901.6137 | 0.136666 | -458.937259 | -458.929547 | -458.928603 | -458.969201 | 30.137 | OC1C2OC(C=C2)C1O | OC1C2C=CC(O2)C1O | false | CC1C2CCC(C2)C1C | C1=CC2CCC1O2 | 128.127 | 29.8146 | -0.9546 | 3 | 2 |
65,467 | 4.50081 | 0.74565 | 0.71407 | 1.0264 | 72.16 | -0.2612 | -0.0502 | 0.211 | 1,555.6236 | 0.131165 | -458.9622 | -458.95233 | -458.951386 | -458.998558 | 33.538 | CC1(OC1CC=O)C=O | CC1(C=O)OC1CC=O | false | CCCC1CC1(C)CC | C1CO1 | 128.127 | 30.023 | -0.0682 | 3 | 0 |
89,514 | 2.2957 | 1.73282 | 1.29558 | 2.5544 | 77.43 | -0.2367 | 0.0683 | 0.305 | 1,074.4282 | 0.183042 | -424.22124 | -424.212674 | -424.21173 | -424.254143 | 33.673 | CC12CC(O)C1OCC2 | CC12CCOC1C(O)C2 | false | CC1CC2(C)CCCC12 | C1CC2CCC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
49,994 | 3.38117 | 1.16635 | 1.0609 | 4.2335 | 74.7 | -0.2387 | -0.0152 | 0.2235 | 1,167.0588 | 0.134267 | -421.771393 | -421.763529 | -421.762585 | -421.80413 | 30.029 | O=CC1CC11OC2CC12 | O=CC1CC12OC1CC12 | false | CCC1CC12CC1CC12 | C1C2OC3(CC3)C12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
131,446 | 3.47392 | 1.61213 | 1.11211 | 1.9858 | 56.68 | -0.2144 | 0.0038 | 0.2182 | 973.0032 | 0.078364 | -509.704254 | -509.69753 | -509.696586 | -509.735542 | 25.077 | OC1=NOC2=C1OCO2 | Oc1noc2c1OCO2 | false | CC1CCC2CCCC12 | c1noc2c1OCO2 | 129.071 | 24.2908 | 0.1089 | 5 | 1 |
90,552 | 4.45056 | 0.93302 | 0.87037 | 1.5484 | 75.94 | -0.247 | -0.0249 | 0.2221 | 1,336.1792 | 0.158579 | -423.001858 | -422.993279 | -422.992335 | -423.035965 | 32.038 | OC1CC2C(CC12)C=O | O=CC1CC2C(O)CC12 | false | CCC1CC2C(C)CC12 | C1CC2CCC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
10,396 | 2.37502 | 1.9608 | 1.36322 | 1.0989 | 70.71 | -0.248 | 0.0725 | 0.3205 | 1,010.2844 | 0.175405 | -386.108473 | -386.099383 | -386.098439 | -386.142474 | 32.609 | CCC1(COC1)OC | CCC1(OC)COC1 | false | CCC1(CC)CCC1 | C1COC1 | 116.16 | 30.85 | 0.8118 | 2 | 0 |
68,912 | 2.83981 | 1.44174 | 1.15253 | 3.2762 | 67.7 | -0.2391 | -0.0226 | 0.2164 | 1,066.3804 | 0.134254 | -458.972768 | -458.964491 | -458.963547 | -459.00524 | 32.563 | OC12CC1(O)CC(=O)C2 | O=C1CC2(O)CC2(O)C1 | false | CC1CC2(C)CC2(C)C1 | O=C1CC2CC2C1 | 128.127 | 28.7576 | -0.7848 | 3 | 2 |
104,234 | 2.1888 | 1.41576 | 1.08348 | 1.5445 | 74.58 | -0.2434 | 0.0177 | 0.2611 | 1,201.9208 | 0.159117 | -456.327185 | -456.317528 | -456.316584 | -456.361907 | 34.84 | CN=C1OCC1(N)CO | CN=C1OCC1(N)CO | true | CCC1CCC1(C)CC | N=C1CCO1 | 130.147 | 33.3152 | -1.2653 | 4 | 2 |
72,776 | 2.8224 | 1.82933 | 1.50827 | 3.0072 | 68.34 | -0.2417 | -0.0054 | 0.2363 | 905.4875 | 0.125297 | -437.830516 | -437.823549 | -437.822605 | -437.861517 | 28.153 | OC12COC1=NC1CC21 | OC12COC1=NC1CC12 | false | CC12CCC1CC1CC12 | C1OC2=NC3CC3C12 | 125.127 | 30.2318 | -0.4517 | 3 | 1 |
26,242 | 4.04718 | 0.95909 | 0.89343 | 3.0557 | 76 | -0.2004 | 0.0322 | 0.2326 | 1,354.2011 | 0.14864 | -435.301469 | -435.292164 | -435.29122 | -435.33688 | 34.061 | CC(O)C1=NC=C(N)N1 | CC(O)c1ncc(N)[nH]1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 127.147 | 33.6339 | 0.0452 | 3 | 3 |
52,751 | 2.46879 | 0.82157 | 0.63496 | 4.098 | 79.36 | -0.2625 | -0.042 | 0.2205 | 1,702.661 | 0.120695 | -400.741315 | -400.730883 | -400.729939 | -400.779903 | 33.964 | CC#CC(CC=O)C#N | CC#CC(C#N)CC=O | false | CCCC(CC)CCC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
120,436 | 4.93141 | 0.73604 | 0.67965 | 4.4017 | 79.08 | -0.2364 | -0.045 | 0.1913 | 1,623.1328 | 0.159011 | -423.056473 | -423.047366 | -423.046422 | -423.091506 | 32.944 | OCCC1CC(=O)C=C1 | O=C1C=CC(CCO)C1 | false | CCCC1CCC(C)C1 | O=C1C=CCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
122,970 | 5.03339 | 0.49023 | 0.46491 | 0.8607 | 94.88 | -0.2474 | 0.0831 | 0.3306 | 2,511.114 | 0.249334 | -390.699634 | -390.687377 | -390.686433 | -390.738555 | 43.011 | CCOCCC(C)CC | CCOCCC(C)CC | true | CCCCCC(C)CC | 130.231 | 40.565 | 2.4591 | 1 | 0 | |
12,166 | 4.10608 | 1.46933 | 1.16422 | 2.726 | 66.79 | -0.2489 | 0.0196 | 0.2685 | 985.2762 | 0.105772 | -378.667396 | -378.659326 | -378.658382 | -378.699911 | 29.355 | OC1C(NC1=N)C#C | C#CC1NC(=N)C1O | false | CCC1CC(C)C1C | N=C1CCN1 | 110.116 | 29.4902 | -1.07043 | 2 | 3 |
75,265 | 2.23003 | 1.61345 | 1.35155 | 4.1012 | 81.35 | -0.2373 | 0.007 | 0.2443 | 1,057.177 | 0.148606 | -364.836896 | -364.828794 | -364.82785 | -364.869537 | 30.927 | CC1=CCC2C(C#N)C12 | CC1=CCC2C(C#N)C12 | true | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 119.167 | 34.457 | 1.72218 | 1 | 0 |
71,430 | 3.79229 | 1.21642 | 1.20735 | 4.1677 | 77.5 | -0.2277 | 0.0206 | 0.2483 | 1,106.5879 | 0.14764 | -401.911519 | -401.903735 | -401.902791 | -401.943803 | 30.109 | CC12CC3C1C2N3C=O | CC12CC3C1C2N3C=O | true | CCC1C2CC3(C)C1C23 | C1C2NC3C1C23 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
74,060 | 2.775 | 1.25358 | 0.92665 | 4.275 | 83.11 | -0.2338 | -0.0452 | 0.1887 | 1,260.7509 | 0.134309 | -384.701861 | -384.693018 | -384.692074 | -384.735885 | 32.631 | CC1=CC(=O)C(C1)C#C | C#CC1CC(C)=CC1=O | false | CCC1CC(C)CC1C | O=C1C=CCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
103,236 | 2.47089 | 1.6555 | 1.23069 | 1.7754 | 81.15 | -0.2263 | 0.0558 | 0.2822 | 1,103.9243 | 0.180973 | -387.007378 | -386.998658 | -386.997714 | -387.04048 | 34.401 | CCC1(C)C2C3OC3C12 | CCC1(C)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
11,548 | 5.99671 | 0.9801 | 0.93061 | 1.5127 | 68.77 | -0.2655 | 0.0191 | 0.2846 | 1,293.7007 | 0.152526 | -384.96239 | -384.953498 | -384.952554 | -384.997337 | 30.837 | COC(=O)CC1CC1 | COC(=O)CC1CC1 | true | CCC(C)CC1CC1 | C1CC1 | 114.144 | 29.357 | 0.9595 | 2 | 0 |
28,955 | 3.44598 | 1.15211 | 0.92436 | 1.396 | 67.46 | -0.2117 | -0.0418 | 0.17 | 1,200.0686 | 0.111986 | -453.974889 | -453.966366 | -453.965421 | -454.009571 | 29.809 | OC1=CN=CN1CC=O | O=CCn1cncc1O | false | CCCC1CCCC1C | c1c[nH]cn1 | 126.115 | 29.9558 | -0.2124 | 4 | 1 |
31,033 | 2.39641 | 1.34187 | 0.91089 | 2.6556 | 76.42 | -0.1957 | 0.0352 | 0.231 | 1,294.1488 | 0.148473 | -435.310384 | -435.30111 | -435.300165 | -435.344428 | 34.366 | CCC1=C(N)OC(N)=N1 | CCc1nc(N)oc1N | false | CCC1CC(C)CC1C | c1cocn1 | 127.147 | 34.7058 | 0.4014 | 4 | 2 |
21,770 | 3.75754 | 2.51433 | 1.81481 | 3.4687 | 54.5 | -0.2565 | -0.1386 | 0.1179 | 674.1687 | 0.061022 | -409.600768 | -409.594916 | -409.593972 | -409.630764 | 21.083 | O=C1N=CN=NC=N1 | O=c1ncnncn1 | false | CC1CCCCCC1 | O=c1ncnncn1 | 110.076 | 23.892 | -1.3732 | 5 | 0 |
77,608 | 2.1292 | 1.59737 | 1.27612 | 1.0511 | 84.27 | -0.2281 | 0.0318 | 0.2599 | 1,103.3396 | 0.156853 | -385.833573 | -385.824222 | -385.823278 | -385.867054 | 35.663 | CC12CCC1(C#C)C2O | C#CC12CCC1(C)C2O | false | CCC12CCC1(C)C2C | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
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