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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
77,103 | 2.9377 | 1.18674 | 0.97492 | 4.5384 | 77.79 | -0.2356 | 0.0139 | 0.2495 | 1,233.1659 | 0.148322 | -398.092874 | -398.08408 | -398.083136 | -398.127054 | 32.993 | NC1C(NC11CC1)C#N | N#CC1NC2(CC2)C1N | false | CCC1CC2(CC2)C1C | C1CC2(CC2)N1 | 123.159 | 32.4771 | -0.65832 | 3 | 2 |
106,688 | 2.40425 | 1.45016 | 1.16649 | 1.6219 | 82.44 | -0.2484 | 0.07 | 0.3184 | 1,162.1338 | 0.182244 | -387.044909 | -387.035965 | -387.035021 | -387.078456 | 34.618 | CC12CC1(CO)C1CC21 | CC12CC1(CO)C1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1CC21 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
7,234 | 4.65309 | 1.2679 | 1.01982 | 3.0689 | 58.88 | -0.2478 | -0.0616 | 0.1862 | 1,063.2346 | 0.094807 | -431.945582 | -431.937491 | -431.936547 | -431.978731 | 28.329 | NC(=N)C(=N)OC=O | N=C(N)C(=N)OC=O | false | CCCC(C)C(C)C | 115.092 | 26.7898 | -0.92736 | 4 | 3 | |
86,277 | 1.86881 | 1.54782 | 1.1656 | 3.1537 | 79.62 | -0.2636 | 0.0249 | 0.2885 | 1,189.4983 | 0.169025 | -403.161071 | -403.151254 | -403.15031 | -403.195424 | 36.139 | CC1OC(C)C1(C)C#N | CC1OC(C)C1(C)C#N | true | CCC1(C)C(C)CC1C | C1COC1 | 125.171 | 33.729 | 1.32348 | 2 | 0 |
83,737 | 2.93526 | 1.34077 | 1.08254 | 1.723 | 83.07 | -0.2264 | 0.0786 | 0.3049 | 1,199.594 | 0.184421 | -383.232771 | -383.224551 | -383.223607 | -383.265255 | 32.633 | CC1C2N1CCC21CN1 | CC1C2N1CCC21CN1 | true | CC1C2CCC3(CC3)C12 | C1CC2(CN2)C2CN12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
106,299 | 3.35005 | 1.12212 | 1.04095 | 0.0547 | 92.71 | -0.2766 | 0.0835 | 0.3601 | 1,332.0869 | 0.229936 | -352.368253 | -352.359034 | -352.35809 | -352.401616 | 37.069 | CCC12CC(C)(C1)CC2 | CCC12CCC(C)(C1)C2 | false | CCC12CCC(C)(C1)C2 | C1CC2CC1C2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
71,801 | 3.79296 | 1.69371 | 1.53037 | 2.1838 | 69.27 | -0.2404 | 0.072 | 0.3125 | 882.8868 | 0.138434 | -421.792364 | -421.786209 | -421.785265 | -421.822429 | 26.746 | OC12CC3C4OC3C1C24 | OC12CC3C4OC3C1C42 | false | CC12CC3C4CC3C1C42 | C1C2C3OC2C2C1C32 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
49,498 | 2.40675 | 1.52306 | 1.13055 | 3.3626 | 74.2 | -0.2491 | -0.041 | 0.2081 | 1,093.1904 | 0.134803 | -421.786862 | -421.778739 | -421.777795 | -421.820271 | 29.7 | O=CC1C2CC1(C2)C=O | O=CC1C2CC1(C=O)C2 | false | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
73,788 | 2.0674 | 1.7835 | 0.99596 | 3.5685 | 80.75 | -0.2309 | -0.0483 | 0.1826 | 1,192.3304 | 0.158015 | -423.062739 | -423.053425 | -423.052481 | -423.097252 | 33.558 | CC1=C(C)C(=O)COC1 | CC1=C(C)C(=O)COC1 | true | CC1CCCC(C)C1C | O=C1C=CCOC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
60,049 | 2.41312 | 0.97375 | 0.9056 | 1.403 | 89.92 | -0.2486 | 0.0723 | 0.321 | 1,516.8639 | 0.226298 | -389.488195 | -389.477 | -389.476056 | -389.524737 | 41.865 | CC(O)CC1(C)CC1C | CC(O)CC1(C)CC1C | true | CC(C)CC1(C)CC1C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
55,318 | 1.97811 | 1.61578 | 1.15455 | 5.3889 | 72.59 | -0.2528 | -0.0285 | 0.2243 | 1,112.3969 | 0.135235 | -418.007692 | -417.998605 | -417.997661 | -418.042449 | 32.03 | CC(=O)C1CNC1C#N | CC(=O)C1CNC1C#N | true | CCC1CCC1C(C)C | C1CNC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
15,017 | 2.46791 | 1.83325 | 1.10803 | 0.7433 | 75.94 | -0.261 | 0.0357 | 0.2967 | 1,057.1007 | 0.127845 | -309.378019 | -309.369542 | -309.368598 | -309.411022 | 31.501 | C#CC(C#C)C1CC1 | C#CC(C#C)C1CC1 | true | CCC(CC)C1CC1 | C1CC1 | 104.152 | 33.88 | 1.279 | 0 | 0 |
33,408 | 2.48766 | 1.30177 | 0.95231 | 1.686 | 78.1 | -0.2443 | 0.034 | 0.2783 | 1,248.9138 | 0.14553 | -401.845387 | -401.836388 | -401.835444 | -401.879714 | 33.017 | C#CC(C1CO1)N1CC1 | C#CC(C1CO1)N1CC1 | true | CCC(C1CC1)C1CC1 | C1OC1CN1CC1 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
76,703 | 3.21244 | 0.84783 | 0.80334 | 5.6494 | 76.88 | -0.2302 | 0.0262 | 0.2564 | 1,487.3933 | 0.158281 | -419.182718 | -419.172778 | -419.171834 | -419.218349 | 35.419 | CC1C(O)C1NCC#N | CC1C(O)C1NCC#N | true | CCCCC1C(C)C1C | C1CC1 | 126.159 | 32.5745 | -0.52122 | 3 | 2 |
100,409 | 2.78515 | 1.07266 | 0.82116 | 3.8185 | 75.3 | -0.2216 | 0.0468 | 0.2684 | 1,396.2432 | 0.157766 | -456.328716 | -456.318779 | -456.317835 | -456.364652 | 36.137 | COC(N)=NC1CC1O | COC(N)=NC1CC1O | true | CCC(C)CC1CC1C | C1CC1 | 130.147 | 33.0432 | -0.9193 | 3 | 2 |
48,961 | 3.15987 | 1.68148 | 1.41335 | 2.5159 | 71.9 | -0.2523 | -0.0396 | 0.2127 | 940.6663 | 0.136901 | -421.79199 | -421.785081 | -421.784137 | -421.823551 | 27.339 | O=CC12OC3CC1CC23 | O=CC12OC3CC1CC32 | false | CCC12CC3CC1CC32 | C1C2CC3C1OC23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
60,953 | 2.63886 | 1.17972 | 0.97441 | 5.0598 | 72.72 | -0.253 | -0.0354 | 0.2175 | 1,250.2698 | 0.145715 | -439.117403 | -439.108134 | -439.10719 | -439.152195 | 33.243 | CC(C=O)C1CC(=O)N1 | CC(C=O)C1CC(=O)N1 | true | CCC(C)C1CC(C)C1 | O=C1CCN1 | 127.143 | 31.7757 | -0.2901 | 2 | 1 |
91,893 | 2.3142 | 1.57022 | 1.04822 | 2.0058 | 75.55 | -0.236 | -0.0111 | 0.225 | 1,148.3763 | 0.160526 | -423.046657 | -423.038556 | -423.037611 | -423.079272 | 31.787 | OC1CC2CC2C(=O)C1 | O=C1CC(O)CC2CC12 | false | CC1CC(C)C2CC2C1 | O=C1CCCC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
133,628 | 3.6445 | 0.92874 | 0.87893 | 3.4567 | 57.92 | -0.2559 | 0.0744 | 0.3302 | 1,307.9112 | 0.120482 | -569.379214 | -569.370742 | -569.369798 | -569.413927 | 29.97 | FC(F)(F)CC1CCO1 | FC(F)(F)CC1CCO1 | true | CC(C)(C)CC1CCC1 | C1COC1 | 140.104 | 25.029 | 1.7277 | 1 | 0 |
11,693 | 5.16358 | 1.56731 | 1.371 | 3.804 | 57 | -0.3031 | -0.0415 | 0.2616 | 839.9038 | 0.072025 | -397.398704 | -397.392401 | -397.391457 | -397.42935 | 23.093 | O=C1OC2(CC12)C#N | N#CC12CC1C(=O)O2 | false | CCC12CC(C)C1C2 | O=C1OC2CC12 | 109.084 | 22.543 | -0.17452 | 3 | 0 |
12,473 | 3.68873 | 1.95667 | 1.35105 | 6.756 | 65.92 | -0.218 | -0.0164 | 0.2016 | 871.6183 | 0.121303 | -399.836535 | -399.829504 | -399.82856 | -399.867883 | 26.134 | O=C1OCCNC=C1 | O=C1C=CNCCO1 | false | CC1CCCCCC1 | O=C1C=CNCCO1 | 113.116 | 28.1017 | -0.3535 | 3 | 1 |
7,755 | 3.8677 | 1.79503 | 1.2835 | 2.2978 | 62.47 | -0.2785 | -0.0282 | 0.2503 | 914.3423 | 0.119509 | -399.852229 | -399.845134 | -399.84419 | -399.883694 | 26.302 | CC1CC(=O)OC=N1 | CC1CC(=O)OC=N1 | true | CC1CCCC(C)C1 | O=C1CCN=CO1 | 113.116 | 28.663 | 0.3501 | 3 | 0 |
21,229 | 5.11349 | 1.35152 | 1.20984 | 3.4361 | 65.19 | -0.2167 | 0.008 | 0.2247 | 1,011.5663 | 0.133442 | -376.114084 | -376.106498 | -376.105554 | -376.146899 | 26.935 | CNCC1=NNC=N1 | CNCc1nc[nH]n1 | false | CCCC1CCCC1 | c1nc[nH]n1 | 112.136 | 29.1464 | -0.4759 | 3 | 2 |
108,662 | 2.01913 | 1.49631 | 0.91539 | 2.6668 | 82.23 | -0.2257 | 0.0205 | 0.2462 | 1,306.0734 | 0.181715 | -424.238466 | -424.228541 | -424.227597 | -424.273393 | 36.618 | CC1=C(CO)C(O)CC1 | CC1=C(CO)C(O)CC1 | true | CCC1C(C)CCC1C | C1=CCCC1 | 128.171 | 35.0266 | 0.4499 | 2 | 2 |
57,423 | 2.49233 | 1.11646 | 1.07039 | 1.29 | 89.2 | -0.2515 | 0.0688 | 0.3204 | 1,359.8656 | 0.22554 | -389.488954 | -389.477835 | -389.476891 | -389.524014 | 42.944 | CC(C)(O)C1CC1(C)C | CC(C)(O)C1CC1(C)C | true | CC(C)(C)C1CC1(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
5,874 | 4.02179 | 1.05112 | 1.04614 | 3.9496 | 72.65 | -0.2777 | 0.0091 | 0.2869 | 1,235.6048 | 0.17384 | -386.176398 | -386.166605 | -386.165661 | -386.211202 | 34.984 | CC(C)(C)COC=O | CC(C)(C)COC=O | true | CCCCC(C)(C)C | 116.16 | 31.471 | 1.2055 | 2 | 0 | |
108,876 | 2.45288 | 1.21569 | 0.85302 | 3.2683 | 74.46 | -0.2365 | 0.012 | 0.2485 | 1,335.1573 | 0.158926 | -460.151316 | -460.142157 | -460.141213 | -460.185403 | 33.826 | OCC1=CC(O)COC1 | OCC1=CC(O)COC1 | true | CCC1CCCC(C)C1 | C1=CCOCC1 | 130.143 | 31.9946 | -0.7038 | 3 | 2 |
35,287 | 3.38608 | 0.88215 | 0.79575 | 4.7603 | 80.56 | -0.2692 | 0.0164 | 0.2857 | 1,475.1538 | 0.159816 | -382.042306 | -382.033431 | -382.032486 | -382.077012 | 32.608 | N#CC1NC1CC1CC1 | N#CC1NC1CC1CC1 | true | CCC1CC1CC1CC1 | C1CC1CC1CN1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
62,072 | 4.21421 | 0.66739 | 0.61662 | 4.3891 | 77.98 | -0.242 | 0.0306 | 0.2726 | 1,799.5928 | 0.169594 | -440.283984 | -440.273999 | -440.273055 | -440.320548 | 34.508 | CN(CCC1CO1)C=O | CN(C=O)CCC1CO1 | false | CCC(C)CCC1CC1 | C1CO1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
26,666 | 2.2067 | 1.61348 | 0.94578 | 0.6854 | 81.87 | -0.1613 | 0.0538 | 0.215 | 1,248.2104 | 0.15846 | -419.242635 | -419.232423 | -419.231479 | -419.277366 | 36.863 | CC1=C(N)C(C)=C(N)O1 | Cc1oc(N)c(C)c1N | false | CC1CC(C)C(C)C1C | c1ccoc1 | 126.159 | 37.0068 | 1.06084 | 3 | 2 |
17,052 | 5.30587 | 1.29981 | 1.24096 | 1.5954 | 62.47 | -0.2548 | -0.004 | 0.2508 | 973.6521 | 0.119275 | -399.728159 | -399.720947 | -399.720003 | -399.759921 | 26.647 | OCC1C2NC1C2=O | O=C1C2NC1C2CO | false | CCC1C2CC1C2C | O=C1C2CC1N2 | 113.116 | 26.2945 | -1.482 | 3 | 2 |
88,185 | 3.42387 | 1.20127 | 1.04042 | 2.4283 | 83.6 | -0.2254 | 0.0103 | 0.2358 | 1,222.9891 | 0.172089 | -403.129863 | -403.121506 | -403.120561 | -403.162662 | 32.45 | CC1NC11COCC=C1 | CC1NC12C=CCOC2 | false | CC1CC12CCCCC2 | C1=CC2(CN2)COC1 | 125.171 | 35.2877 | 0.3033 | 2 | 1 |
119,952 | 2.38245 | 1.04129 | 0.91465 | 1.5272 | 84.77 | -0.2285 | -0.034 | 0.1945 | 1,440.1512 | 0.191973 | -404.33127 | -404.32088 | -404.319935 | -404.36704 | 37.264 | CCCC1C(C=O)N1C | CCCC1C(C=O)N1C | true | CCCC1C(C)C1CC | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
28,663 | 6.00187 | 1.04195 | 0.88782 | 1.5187 | 80.05 | -0.2368 | -0.0555 | 0.1814 | 1,202.7358 | 0.090195 | -415.6319 | -415.624692 | -415.623748 | -415.663596 | 27.528 | OC1=CN=C(C=N1)C#C | C#Cc1cnc(O)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 120.111 | 31.6318 | 0.1635 | 3 | 1 |
97,825 | 5.63541 | 0.62377 | 0.59193 | 1.9069 | 86.59 | -0.2441 | 0.0211 | 0.2652 | 1,871.0853 | 0.159343 | -385.866526 | -385.857198 | -385.856254 | -385.90297 | 33.336 | OCC#CC1CC=CC1 | OCC#CC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 122.167 | 36.7258 | 0.9483 | 1 | 1 |
12,256 | 3.55664 | 1.49959 | 1.16798 | 1.9719 | 63.02 | -0.2393 | 0.0177 | 0.2569 | 1,008.3276 | 0.129979 | -417.03413 | -417.025558 | -417.024614 | -417.067467 | 30.635 | OCC1NC(=N)C1O | N=C1NC(CO)C1O | false | CCC1CC(C)C1C | N=C1CCN1 | 116.12 | 27.743 | -1.71133 | 3 | 4 |
5,383 | 4.80529 | 1.49792 | 1.25376 | 2.7312 | 72.23 | -0.2474 | -0.0374 | 0.2099 | 981.1941 | 0.133126 | -342.844588 | -342.837477 | -342.836533 | -342.876565 | 25.927 | CCC1=CN=CN=C1 | CCc1cncnc1 | false | CCC1CCCCC1 | c1cncnc1 | 108.144 | 31.41 | 1.039 | 2 | 0 |
86,696 | 1.88591 | 1.60427 | 1.10058 | 3.8768 | 75 | -0.2419 | -0.0186 | 0.2233 | 1,145.293 | 0.133129 | -421.779133 | -421.769935 | -421.768991 | -421.813469 | 33.564 | OC1CC(C=O)C1C#C | C#CC1C(O)CC1C=O | false | CCC1CC(C)C1CC | C1CCC1 | 124.139 | 32.5008 | -0.1845 | 2 | 1 |
84,302 | 2.08456 | 1.86634 | 1.07574 | 6.0112 | 75.55 | -0.2623 | -0.0683 | 0.194 | 1,088.5571 | 0.12453 | -400.799211 | -400.790977 | -400.790033 | -400.832657 | 30.169 | CC1C=CC(=O)C1C#N | CC1C=CC(=O)C1C#N | true | CCC1C(C)CCC1C | O=C1C=CCC1 | 121.139 | 32.414 | 0.90118 | 2 | 0 |
44,615 | 2.93363 | 1.94253 | 1.54026 | 5.2079 | 66.08 | -0.2395 | 0.0035 | 0.243 | 873.7397 | 0.128065 | -437.901256 | -437.894959 | -437.894014 | -437.931939 | 25.623 | O=C1OC2C3CNC1C23 | O=C1OC2C3CNC1C32 | false | CC1CC2C3CCC1C32 | O=C1OC2C3CNC1C32 | 125.127 | 28.6507 | -0.8704 | 3 | 1 |
22,213 | 1.93244 | 1.5641 | 0.91935 | 5.0358 | 77.42 | -0.183 | -0.0452 | 0.1378 | 1,213.3465 | 0.122513 | -471.177183 | -471.167878 | -471.166934 | -471.211229 | 33.927 | NC(=[NH2+])C(CC=O)=N[O-] | NC(=[NH2+])C(CC=O)=N[O-] | true | CCCC(CC)C(C)C | 129.119 | 32.6028 | -2.3695 | 3 | 2 | |
103,300 | 2.49436 | 1.31428 | 1.25555 | 1.8453 | 85.55 | -0.2295 | 0.0842 | 0.3137 | 1,203.1756 | 0.203618 | -388.236466 | -388.22672 | -388.225776 | -388.270582 | 37.662 | CCC1(C)C2CC1(C)O2 | CCC1(C)C2CC1(C)O2 | true | CCC1(C)C2CC1(C)C2 | C1C2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
28,612 | 4.0483 | 1.1126 | 0.93748 | 0.8686 | 72.81 | -0.2072 | 0.0244 | 0.2315 | 1,228.5509 | 0.125734 | -437.911398 | -437.903796 | -437.902852 | -437.943997 | 28.846 | OC1=NC=C(O1)C1CC1 | Oc1ncc(C2CC2)o1 | false | CC1CCC(C2CC2)C1 | c1ncc(C2CC2)o1 | 125.127 | 30.1428 | 1.2576 | 3 | 1 |
30,219 | 3.36997 | 1.3186 | 1.02159 | 1.5205 | 84.75 | -0.171 | 0.0571 | 0.228 | 1,198.4547 | 0.161034 | -382.071308 | -382.06268 | -382.061736 | -382.104882 | 32.402 | CC1CN2C1=CC=C2N | CC1Cn2c(N)ccc21 | false | CC1CC2C(C)CCC12 | c1cc2n(c1)CC2 | 122.171 | 37.2594 | 1.1874 | 2 | 1 |
44,025 | 3.42921 | 1.82425 | 1.56683 | 3.2916 | 67.5 | -0.2463 | -0.0157 | 0.2306 | 848.982 | 0.100343 | -436.506543 | -436.500323 | -436.499379 | -436.536961 | 25.38 | N=C1OC23CC4C2OC134 | N=C1OC23CC4C2OC143 | false | CC1CC23CC4C2CC143 | N=C1OC23CC4C2OC143 | 123.111 | 27.2537 | -0.09623 | 3 | 1 |
48,470 | 2.18738 | 1.68092 | 1.23859 | 1.6924 | 68.85 | -0.2569 | -0.045 | 0.2118 | 1,019.0152 | 0.099379 | -436.661846 | -436.653656 | -436.652712 | -436.695257 | 29.27 | O=CC1(COC=N1)C#C | C#CC1(C=O)COC=N1 | false | CCC1(CC)CCCC1 | C1=NCCO1 | 123.111 | 32.072 | -0.3842 | 3 | 0 |
19,822 | 3.75564 | 2.15322 | 1.86417 | 0.5521 | 66.77 | -0.2288 | 0.0563 | 0.2851 | 781.4365 | 0.143019 | -363.777646 | -363.771003 | -363.770059 | -363.808119 | 26.429 | CC1OC2C3CN3C12 | CC1OC2C3CN3C12 | true | CC1CC2C3CC3C12 | C1OC2C1N1CC21 | 111.144 | 28.617 | -0.1599 | 2 | 0 |
17,424 | 3.12688 | 2.75893 | 1.87717 | 1.6805 | 62.16 | -0.2579 | 0.0151 | 0.273 | 717.5167 | 0.107915 | -378.654738 | -378.648431 | -378.647486 | -378.684844 | 25.036 | OC12CC3C1N3C2=N | N=C1N2C3CC1(O)C32 | false | CC1C2C3CC1(C)C32 | N=C1C2CC3C2N13 | 110.116 | 26.7085 | -0.83513 | 2 | 2 |
83,692 | 2.26035 | 1.58731 | 1.06371 | 4.09 | 73.16 | -0.2289 | -0.0299 | 0.199 | 1,144.0322 | 0.146137 | -439.031931 | -439.023397 | -439.022453 | -439.065773 | 30.911 | CN1C2COC2C1C=O | CN1C(C=O)C2OCC21 | false | CCC1C(C)C2CCC12 | C1OC2CNC12 | 127.143 | 31.143 | -0.7333 | 3 | 0 |
132,020 | 2.31884 | 1.86685 | 1.03653 | 7.288 | 69.39 | -0.2109 | -0.0132 | 0.1978 | 1,049.3449 | 0.102189 | -478.019237 | -478.011559 | -478.010615 | -478.051186 | 29.366 | NC1=C(F)C(=O)C=CN1 | Nc1[nH]ccc(=O)c1F | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 128.106 | 31.4331 | 0.0962 | 2 | 2 |
131,711 | 3.18846 | 1.06681 | 0.82914 | 1.0464 | 63.24 | -0.2864 | -0.0337 | 0.2526 | 1,321.6088 | 0.112076 | -491.071155 | -491.062409 | -491.061465 | -491.105778 | 30.132 | OCC1=NC(CO)=NO1 | OCc1noc(CO)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 130.103 | 26.1436 | -0.9458 | 5 | 2 |
92,937 | 2.2327 | 1.5246 | 1.23277 | 4.4976 | 81.09 | -0.2513 | -0.0076 | 0.2437 | 1,112.5438 | 0.159892 | -382.091553 | -382.082523 | -382.081579 | -382.124962 | 34.217 | CC1CC=CC1(N)C#N | CC1CC=CC1(N)C#N | true | CCC1(C)CCCC1C | C1=CCCC1 | 122.171 | 35.4524 | 0.80348 | 2 | 1 |
43,447 | 2.97048 | 1.51642 | 1.09321 | 1.0393 | 73.62 | -0.2281 | -0.0027 | 0.2254 | 1,077.7462 | 0.126051 | -434.113651 | -434.105899 | -434.104955 | -434.145818 | 30.137 | N=C1NC(=O)C2(CC2)N1 | N=C1NC(=O)C2(CC2)N1 | true | CC1CC(C)C2(CC2)C1 | N=C1NC(=O)C2(CC2)N1 | 125.131 | 30.9701 | -0.82683 | 2 | 3 |
116,052 | 2.90789 | 1.15582 | 0.88206 | 1.1131 | 88.01 | -0.2405 | 0.0225 | 0.263 | 1,395.0482 | 0.206474 | -388.300996 | -388.291622 | -388.290678 | -388.335542 | 35.498 | CCC1CCC=CCO1 | CCC1CCC=CCO1 | true | CCC1CCCCCC1 | C1=CCOCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
48,579 | 3.99523 | 1.17723 | 1.0904 | 1.5732 | 73.19 | -0.244 | -0.0364 | 0.2077 | 1,111.4566 | 0.136223 | -421.843309 | -421.835737 | -421.834793 | -421.875743 | 29.026 | O=CC12CC(C1)C(=O)C2 | O=CC12CC(=O)C(C1)C2 | false | CCC12CC(C)C(C1)C2 | O=C1CC2CC1C2 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
6,740 | 5.73193 | 0.91826 | 0.80323 | 0.1336 | 70.14 | -0.2548 | -0.015 | 0.2398 | 1,420.1048 | 0.139285 | -401.038814 | -401.029475 | -401.028531 | -401.073908 | 31.696 | CCN=COC(C)=O | CCN=COC(C)=O | true | CCCCCC(C)C | 115.132 | 30.799 | 0.5977 | 3 | 0 | |
121,224 | 2.84313 | 0.78177 | 0.65826 | 1.3082 | 89.52 | -0.2612 | 0.0814 | 0.3426 | 1,799.9866 | 0.228377 | -389.481419 | -389.470727 | -389.469783 | -389.517684 | 39.171 | CCC1CCC1CCO | CCC1CCC1CCO | true | CCCC1CCC1CC | C1CCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
68,817 | 2.85014 | 1.30929 | 1.11203 | 1.7103 | 76.42 | -0.2372 | -0.0237 | 0.2135 | 1,160.2048 | 0.156721 | -423.007902 | -422.99866 | -422.997715 | -423.04185 | 34.351 | CC12CC1(O)C(C2)C=O | CC12CC(C=O)C1(O)C2 | false | CCC1CC2(C)CC12C | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
15,551 | 3.57698 | 1.90675 | 1.39812 | 5.5928 | 65.37 | -0.2453 | 0.0047 | 0.25 | 868.313 | 0.120667 | -358.867797 | -358.860481 | -358.859537 | -358.899505 | 26.869 | CC1NC=NC1C#N | CC1NC=NC1C#N | true | CCC1CCCC1C | C1=NCCN1 | 109.132 | 30.4907 | -0.10142 | 3 | 1 |
113,625 | 3.66286 | 0.87142 | 0.8324 | 3.8732 | 82.31 | -0.2557 | -0.0616 | 0.1941 | 1,460.3181 | 0.145282 | -401.900924 | -401.891272 | -401.890328 | -401.936285 | 34.576 | CCC1NC1C(=O)C#C | C#CC(=O)C1NC1CC | false | CCC(C)C1CC1CC | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
1,574 | 6.97654 | 1.10194 | 1.00752 | 2.3595 | 64.07 | -0.2553 | 0.0619 | 0.3173 | 1,181.3562 | 0.170232 | -348.056615 | -348.047732 | -348.046788 | -348.089986 | 31.768 | CCCC(O)CO | CCCC(O)CO | true | CCCC(C)CC | 104.149 | 28.0006 | 0.1397 | 2 | 2 | |
53,870 | 3.98457 | 0.81551 | 0.71591 | 1.688 | 72.16 | -0.2462 | -0.0604 | 0.1858 | 1,538.1755 | 0.132835 | -455.175365 | -455.165278 | -455.164334 | -455.212131 | 34.323 | CC(=O)C(=N)NCC=O | CC(=O)C(=N)NCC=O | true | CCCCC(C)C(C)C | 128.131 | 32.4744 | -0.65883 | 3 | 2 | |
114,421 | 3.3139 | 1.13493 | 1.12796 | 4.2699 | 64.22 | -0.2522 | -0.008 | 0.2442 | 1,129.1987 | 0.125184 | -475.000734 | -474.992971 | -474.992027 | -475.033602 | 28.98 | OCC1NC2C1OC2=O | O=C1OC2C(CO)NC12 | false | CCC1CC2C(C)CC12 | O=C1OC2CNC12 | 129.115 | 27.6775 | -1.7555 | 4 | 2 |
295 | 5.10608 | 3.28695 | 2.96998 | 1.636 | 56.17 | -0.2392 | 0.0812 | 0.3205 | 560.0105 | 0.141947 | -271.626697 | -271.619919 | -271.618974 | -271.656931 | 24.691 | CC1(C)CCO1 | CC1(C)CCO1 | true | CC1(C)CCC1 | C1COC1 | 86.134 | 24.648 | 1.1853 | 1 | 0 |
33,009 | 5.18435 | 0.9624 | 0.82002 | 1.7792 | 79.5 | -0.2394 | -0.0405 | 0.1989 | 1,383.1362 | 0.137485 | -418.061982 | -418.053953 | -418.053009 | -418.095236 | 29.329 | CCOC1=NC=CN=C1 | CCOc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 124.143 | 33.201 | 0.8753 | 3 | 0 |
95,972 | 2.2863 | 1.54209 | 1.17248 | 3.2254 | 71.07 | -0.2499 | -0.0299 | 0.22 | 1,122.9468 | 0.15865 | -460.181447 | -460.172369 | -460.171425 | -460.216079 | 32.927 | CC(=O)C1COCC1O | CC(=O)C1COCC1O | true | CC(C)C1CCCC1C | C1CCOC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
105,936 | 3.75488 | 1.44952 | 1.35295 | 2.1144 | 70.03 | -0.2277 | 0.0602 | 0.2879 | 979.2623 | 0.137975 | -417.893786 | -417.88691 | -417.885966 | -417.925299 | 27.519 | OCC12C3C4NC1C4N23 | OCC12C3NC4C3N1C42 | false | CCC12C3CC4C3C1C42 | N1C2C3C1C1C2N31 | 124.143 | 29.9435 | -1.8621 | 3 | 2 |
90,152 | 2.74593 | 1.55951 | 1.35589 | 1.5038 | 84.92 | -0.222 | 0.0829 | 0.305 | 1,081.2007 | 0.196867 | -367.18402 | -367.176137 | -367.175193 | -367.215836 | 32.596 | CC1CC23CCCC12N3 | CC1CC23CCCC12N3 | true | CC1CC23CCCC12C3 | C1CC23CCC2(C1)N3 | 123.199 | 36.2297 | 1.2909 | 1 | 1 |
54,234 | 2.24137 | 1.50449 | 1.35163 | 4.0158 | 66.05 | -0.2466 | -0.0421 | 0.2045 | 1,038.7405 | 0.121878 | -475.056203 | -475.0471 | -475.046156 | -475.090311 | 32.874 | CC1(OCC1=O)C(N)=O | CC1(C(N)=O)OCC1=O | false | CC(C)C1(C)CCC1C | O=C1COC1 | 129.115 | 28.5584 | -1.1703 | 3 | 1 |
43,414 | 2.50809 | 1.75549 | 1.23069 | 3.6694 | 75.42 | -0.239 | -0.049 | 0.19 | 1,019.706 | 0.137379 | -421.824293 | -421.81697 | -421.816026 | -421.85604 | 28.88 | O=C1C=CCOC2CC12 | O=C1C=CCOC2CC12 | true | CC1CCCCC2CC12 | O=C1C=CCOC2CC12 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
4,451 | 3.54503 | 1.97955 | 1.27986 | 2.663 | 54.43 | -0.2067 | 0.0412 | 0.248 | 866.3575 | 0.083302 | -451.80177 | -451.794347 | -451.793403 | -451.833462 | 26.88 | NC1=C(O)OC(=N)O1 | N=c1oc(N)c(O)o1 | false | CC1CC(C)C(C)C1 | N=c1occo1 | 116.076 | 22.9059 | -0.36013 | 5 | 3 |
81,388 | 2.6826 | 1.51753 | 1.25205 | 1.3638 | 80.14 | -0.2439 | 0.049 | 0.2929 | 1,068.6126 | 0.159729 | -385.837151 | -385.829133 | -385.828189 | -385.86933 | 32.002 | CC1C2CC(C#C)C1O2 | C#CC1CC2OC1C2C | false | CCC1CC2CC1C2C | C1CC2CC1O2 | 122.167 | 34.765 | 1.043 | 1 | 0 |
129,293 | 3.20203 | 1.49703 | 1.02011 | 4.1944 | 72.95 | -0.266 | -0.1174 | 0.1485 | 1,044.9825 | 0.078271 | -431.654793 | -431.647639 | -431.646695 | -431.68684 | 26.082 | N=C1ON=CC=C1C#N | N#Cc1ccnoc1=N | false | CCC1CCCCC1C | N=c1cccno1 | 121.099 | 27.0727 | 0.02575 | 4 | 1 |
30,578 | 6.99859 | 0.63592 | 0.60668 | 3.9188 | 84.5 | -0.2157 | -0.0151 | 0.2006 | 1,765.1104 | 0.113768 | -416.809503 | -416.800968 | -416.800024 | -416.844286 | 29.842 | OCC#CC1=CN=CN1 | OCC#Cc1cnc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 122.127 | 32.5515 | -0.2465 | 2 | 2 |
48,045 | 7.68602 | 0.46421 | 0.44018 | 3.5625 | 81.44 | -0.2707 | -0.0653 | 0.2053 | 2,299.9492 | 0.107854 | -420.542182 | -420.532055 | -420.53111 | -420.579244 | 33.216 | O=CC#CCOCC#C | C#CCOCC#CC=O | false | CCCCCCCCC | 122.123 | 33.492 | -0.1615 | 2 | 0 | |
63,219 | 2.22209 | 1.5711 | 1.17004 | 3.9855 | 83.96 | -0.2579 | 0.007 | 0.2649 | 1,136.013 | 0.170818 | -366.050993 | -366.041966 | -366.041022 | -366.084332 | 34.553 | CC1(C)C=CCC1C#N | CC1(C)C=CCC1C#N | true | CCC1CCCC1(C)C | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
75,365 | 2.52265 | 1.64636 | 1.3209 | 0.2101 | 90.06 | -0.2221 | 0.0355 | 0.2576 | 1,104.2731 | 0.209555 | -351.196776 | -351.188847 | -351.187903 | -351.228786 | 32.618 | CC1=CCC2CCC1C2 | CC1=CCC2CCC1C2 | true | CC1CCC2CCC1C2 | C1=CC2CCC(C1)C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
41,240 | 2.90992 | 2.08985 | 1.67551 | 1.5561 | 78.01 | -0.2366 | 0.0757 | 0.3123 | 878.1943 | 0.16235 | -385.816139 | -385.810003 | -385.809059 | -385.846185 | 27.041 | C1CC23CC4C(OC24)C13 | C1CC23CC4C(OC42)C13 | false | C1CC23CC4C(CC42)C13 | C1CC23CC4C(OC42)C13 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
39,272 | 2.38665 | 2.28145 | 1.56337 | 1.2977 | 73.66 | -0.2261 | 0.0807 | 0.3068 | 906.5191 | 0.162245 | -422.990142 | -422.983508 | -422.982564 | -423.020696 | 28.301 | C1C2OCC3COC12C3 | C1OC2CC23CC1CO3 | false | C1CC2CC23CCC1C3 | C1OC2CC23CC1CO3 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
132,299 | 2.07443 | 1.73722 | 0.94601 | 5.0965 | 72.64 | -0.1967 | -0.0234 | 0.1732 | 1,128.1671 | 0.100798 | -478.010599 | -478.002947 | -478.002003 | -478.042646 | 29.702 | NC1=CC(F)=CC(=N)O1 | N=c1cc(F)cc(N)o1 | false | CC1CC(C)CC(C)C1 | N=c1cccco1 | 128.106 | 28.9331 | 0.48037 | 3 | 2 |
39,256 | 2.92998 | 1.76972 | 1.27423 | 1.9936 | 80.21 | -0.2325 | 0.01 | 0.2425 | 1,012.2949 | 0.161947 | -385.898614 | -385.891626 | -385.890682 | -385.929906 | 28.714 | C1CC2CC=CC22OC12 | C1=CC23OC2CCC3C1 | false | C1CC2CCC3CC23C1 | C1=CC23OC2CCC3C1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
29,460 | 3.39647 | 1.62165 | 1.09947 | 1.6575 | 73.3 | -0.1759 | 0.0364 | 0.2122 | 1,026.564 | 0.115038 | -416.832543 | -416.824828 | -416.823884 | -416.86496 | 29.182 | NC1=CNC2=C1C=CO2 | Nc1c[nH]c2occc12 | false | CC1CCC2CCCC12 | c1cc2ccoc2[nH]1 | 122.127 | 34.9771 | 1.3431 | 2 | 2 |
30,373 | 5.03244 | 1.06281 | 0.88744 | 6.6087 | 84.96 | -0.2135 | -0.0334 | 0.1802 | 1,305.3147 | 0.136646 | -414.212414 | -414.203492 | -414.202548 | -414.247783 | 30.741 | CN=C1N=CN(C)C=N1 | CN=c1ncn(C)cn1 | false | CCC1CCC(C)CC1 | N=c1nc[nH]cn1 | 124.147 | 32.49 | -0.6544 | 4 | 0 |
23,107 | 1.90533 | 1.75875 | 0.92597 | 2.8046 | 77.87 | -0.2341 | -0.0678 | 0.1663 | 1,198.8455 | 0.123505 | -437.871967 | -437.863355 | -437.86241 | -437.906419 | 30.756 | ON=C1CCC=C1C=O | O=CC1=CCCC1=NO | false | CCC1CCCC1CC | N=C1C=CCC1 | 125.127 | 32.6025 | 0.7357 | 3 | 1 |
71,493 | 2.8794 | 1.75284 | 1.62395 | 0.2544 | 86.03 | -0.225 | 0.02 | 0.245 | 963.5056 | 0.185734 | -349.954205 | -349.947254 | -349.94631 | -349.984882 | 30.231 | CC12CC3C1C=CC3C2 | CC12CC3C=CC1C3C2 | false | CC12CC3CCC1C3C2 | C1=CC2C3CC1C2C3 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
45,370 | 2.82179 | 1.66369 | 1.48759 | 2.2431 | 66.67 | -0.2459 | -0.021 | 0.2249 | 937.8282 | 0.138001 | -458.997182 | -458.99018 | -458.989236 | -459.028893 | 27.399 | O=C1CC2COC(C1)O2 | O=C1CC2COC(C1)O2 | true | CC1CC2CCC(C1)C2 | O=C1CC2COC(C1)O2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
8,417 | 3.2915 | 1.75264 | 1.47994 | 0.1781 | 81.86 | -0.2464 | 0.0839 | 0.3303 | 988.4199 | 0.199723 | -313.048861 | -313.040261 | -313.039317 | -313.080969 | 34.02 | CC1C2CC(C)(C)C12 | CC1C2CC(C)(C)C12 | true | CC1C2CC(C)(C)C12 | C1CC2CC12 | 110.2 | 34.542 | 2.2984 | 0 | 0 |
118,605 | 1.81759 | 1.0545 | 0.69604 | 3.1684 | 79.65 | -0.248 | -0.0258 | 0.2222 | 1,605.88 | 0.15443 | -422.991648 | -422.980932 | -422.979988 | -423.028847 | 36.819 | CCOC(CC=O)C#C | C#CC(CC=O)OCC | false | CCCC(CC)CCC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
58,707 | 1.93964 | 1.79146 | 1.15618 | 3.0805 | 71.93 | -0.2794 | -0.0008 | 0.2786 | 1,107.4993 | 0.14641 | -439.079766 | -439.070571 | -439.069626 | -439.11377 | 33.734 | CC(O)C1(CCO1)C#N | CC(O)C1(C#N)CCO1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
130,923 | 4.22795 | 1.21702 | 1.06856 | 3.0433 | 72.87 | -0.2426 | -0.0409 | 0.2017 | 1,096.7641 | 0.114158 | -416.7936 | -416.786294 | -416.78535 | -416.826317 | 26.378 | O=CC1CN2N=CC=C12 | O=CC1Cn2nccc21 | false | CCC1CC2CCCC12 | c1cc2n(n1)CC2 | 122.127 | 31.032 | 0.1792 | 3 | 0 |
4,423 | 3.90408 | 2.09504 | 1.3634 | 2.4227 | 61.38 | -0.2308 | -0.044 | 0.1868 | 818.2583 | 0.085896 | -414.706337 | -414.700173 | -414.699229 | -414.736709 | 23.408 | OC1=NC=CC(=N)O1 | N=c1ccnc(O)o1 | false | CC1CCCC(C)C1 | N=c1ccnco1 | 112.088 | 24.0225 | -0.14033 | 4 | 2 |
82,448 | 2.34608 | 1.71624 | 1.32059 | 1.6911 | 85.67 | -0.2322 | 0.0854 | 0.3176 | 1,104.1536 | 0.19351 | -367.177582 | -367.168425 | -367.167481 | -367.21078 | 35.417 | CC1C2CC3(C)N2C13C | CC1C2CC3(C)N2C13C | true | CC1C2CC3(C)C2C13C | C1C2CC3C1N23 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
100,153 | 3.80839 | 0.74151 | 0.73614 | 4.0389 | 83.57 | -0.2773 | 0.0094 | 0.2867 | 1,666.5273 | 0.202443 | -425.461659 | -425.450511 | -425.449567 | -425.498537 | 39.867 | CCC(C)(C)COC=O | CCC(C)(C)COC=O | true | CCCCC(C)(C)CC | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
78,145 | 2.09468 | 1.7423 | 1.02852 | 1.2655 | 76.54 | -0.2534 | -0.0149 | 0.2385 | 1,148.9294 | 0.137714 | -418.059522 | -418.05167 | -418.050726 | -418.091835 | 30.278 | CC1C2C1C(=O)NC2=N | CC1C2C(=N)NC(=O)C12 | false | CC1CC(C)C2C(C)C12 | N=C1NC(=O)C2CC12 | 124.143 | 32.0134 | -0.02443 | 2 | 2 |
47,153 | 3.32179 | 1.12758 | 0.85059 | 3.6925 | 76.87 | -0.2465 | -0.0228 | 0.2237 | 1,290.3089 | 0.123786 | -400.76739 | -400.75876 | -400.757816 | -400.801452 | 31.437 | O=C1NCC=C1CC#C | C#CCC1=CCNC1=O | false | CCCC1CCCC1C | O=C1C=CCN1 | 121.139 | 34.5427 | 0.0659 | 1 | 1 |
14,538 | 4.55165 | 1.574 | 1.43805 | 3.3052 | 69.79 | -0.269 | 0.0278 | 0.2969 | 898.9634 | 0.132081 | -342.762839 | -342.755559 | -342.754615 | -342.79399 | 28.036 | NC1(C#N)C2CCC12 | N#CC1(N)C2CCC21 | false | CCC1(C)C2CCC21 | C1CC2CC12 | 108.144 | 28.7454 | 0.24728 | 2 | 1 |
8,357 | 6.35895 | 1.03127 | 1.03123 | 2.301 | 79.17 | -0.2371 | 0.0435 | 0.2806 | 1,210.7614 | 0.142673 | -326.623617 | -326.615867 | -326.614923 | -326.657678 | 28.108 | CC#CC12CN(C1)C2 | CC#CC12CN(C1)C2 | true | CCCC12CC(C1)C2 | C1C2CN1C2 | 107.156 | 32.323 | 0.3253 | 1 | 0 |
27,934 | 2.53945 | 1.38599 | 0.90227 | 6.1859 | 74.53 | -0.2184 | -0.0288 | 0.1896 | 1,226.8882 | 0.111927 | -453.999131 | -453.990545 | -453.989601 | -454.032416 | 30.91 | CC1=NC(C=O)=C(N)O1 | Cc1nc(C=O)c(N)o1 | false | CCC1CC(C)CC1C | c1cocn1 | 126.115 | 31.0399 | 0.37772 | 4 | 1 |
28,983 | 3.07479 | 1.54144 | 1.02696 | 2.7167 | 79.93 | -0.2313 | -0.0546 | 0.1767 | 1,069.4504 | 0.103954 | -395.818234 | -395.810764 | -395.80982 | -395.850107 | 28.254 | NC1=NC=CC=C1C#N | N#Cc1cccnc1N | false | CCC1CCCCC1C | c1ccncc1 | 119.127 | 33.3644 | 0.53548 | 3 | 1 |
10,083 | 2.16226 | 1.59137 | 1.03574 | 3.2782 | 70.38 | -0.2605 | 0.0173 | 0.2777 | 1,182.6196 | 0.163704 | -402.197628 | -402.18804 | -402.187096 | -402.23283 | 33.435 | CCC(CO)OC=N | CCC(CO)OC=N | true | CCCC(CC)CC | 117.148 | 31.0335 | 0.38097 | 3 | 2 |
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