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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
38,035 | 3.81205 | 1.63701 | 1.2863 | 4.1723 | 72.34 | -0.2102 | 0.0491 | 0.2593 | 971.4445 | 0.139812 | -418.004244 | -417.997673 | -417.996729 | -418.035135 | 26.388 | C1C2N=C3OCCN3C12 | C1CN2C(=NC3CC32)O1 | false | C1CC2CC3CC3C2C1 | C1CN2C(=NC3CC32)O1 | 124.143 | 32.286 | -0.1709 | 3 | 0 |
105,172 | 1.97961 | 1.15472 | 0.90407 | 2.209 | 85.66 | -0.225 | 0.0405 | 0.2656 | 1,425.3692 | 0.168125 | -403.089855 | -403.079107 | -403.078163 | -403.127417 | 37.468 | CC#CC1(CO)CN1C | CC#CC1(CO)CN1C | true | CCCC1(CC)CC1C | C1CN1 | 125.171 | 35.8968 | -0.3138 | 2 | 1 |
52,068 | 2.69817 | 1.12504 | 0.88985 | 4.4878 | 72.74 | -0.2634 | 0.0033 | 0.2667 | 1,287.7596 | 0.121994 | -437.834451 | -437.825368 | -437.824424 | -437.869254 | 32.322 | O=COCC1(CN1)C#C | C#CC1(COC=O)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 125.127 | 31.5827 | -0.8654 | 3 | 1 |
98,157 | 2.58642 | 1.10477 | 0.96077 | 2.7472 | 84.85 | -0.2412 | -0.0128 | 0.2284 | 1,364.8732 | 0.177705 | -387.082167 | -387.071108 | -387.070164 | -387.118349 | 40.233 | CCC(=O)C(C)(C)C#C | C#CC(C)(C)C(=O)CC | false | CCC(C)C(C)(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
18,970 | 4.33752 | 2.24187 | 1.80534 | 0.2318 | 76.4 | -0.229 | 0.0198 | 0.2488 | 779.2906 | 0.157502 | -310.634851 | -310.62912 | -310.628176 | -310.664237 | 24.692 | C1C2C3CC=CC2C13 | C1=CC2C3CC2C3C1 | false | C1CC2C3CC2C3C1 | C1=CC2C3CC2C3C1 | 106.168 | 32.334 | 1.8284 | 0 | 0 |
80,562 | 2.26723 | 1.36185 | 1.13421 | 1.2251 | 85.06 | -0.2432 | 0.0775 | 0.3206 | 1,241.1748 | 0.205604 | -388.294525 | -388.285038 | -388.284093 | -388.328365 | 37.073 | CC1C2CC(C)CC12O | CC1CC2C(C)C2(O)C1 | false | CC1CC2C(C)C2(C)C1 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
132,844 | 3.15816 | 1.51446 | 1.0236 | 4.7799 | 70.11 | -0.2615 | -0.0789 | 0.1826 | 1,051.505 | 0.089961 | -460.782785 | -460.775821 | -460.774877 | -460.814596 | 25.606 | FC1=NC=CC=C1C=O | O=Cc1cccnc1F | false | CCC1CCCCC1C | c1ccncc1 | 125.102 | 29.5825 | 1.0332 | 2 | 0 |
100,164 | 2.47684 | 0.94763 | 0.85692 | 3.5632 | 82.27 | -0.2446 | -0.0329 | 0.2117 | 1,491.3588 | 0.154001 | -423.011152 | -422.999777 | -422.998833 | -423.048882 | 38.691 | CCC(O)(C=O)C#CC | CC#CC(O)(C=O)CC | false | CCCC(C)(CC)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
27,597 | 3.49241 | 1.31127 | 0.95351 | 7.538 | 75.32 | -0.258 | -0.0638 | 0.1942 | 1,129.0908 | 0.091935 | -411.863912 | -411.85654 | -411.855595 | -411.895775 | 27.412 | NC1=NC(=NC=C1)C#N | N#Cc1nccc(N)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 120.115 | 31.1594 | -0.06952 | 4 | 1 |
64,341 | 2.43505 | 1.50806 | 1.19229 | 3.0983 | 76.85 | -0.253 | 0.0213 | 0.2743 | 1,130.3018 | 0.170408 | -440.304109 | -440.295138 | -440.294194 | -440.337516 | 34.339 | CC1(C)COCC(=N)O1 | CC1(C)COCC(=N)O1 | true | CC1CCCC(C)(C)C1 | N=C1COCCO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
22,641 | 5.92728 | 0.85087 | 0.75091 | 4.008 | 77.86 | -0.2567 | -0.0482 | 0.2085 | 1,401.0089 | 0.112558 | -416.800218 | -416.792079 | -416.791134 | -416.833359 | 29.941 | ON=C1CC=C(C1)C#N | N#CC1=CCC(=NO)C1 | false | CCC1CCC(CC)C1 | N=C1CC=CC1 | 122.127 | 32.1515 | 1.06038 | 3 | 1 |
29,669 | 3.18843 | 1.41219 | 0.98473 | 3.8138 | 73.15 | -0.2155 | -0.0538 | 0.1616 | 1,113.8801 | 0.113412 | -454.021573 | -454.013313 | -454.012368 | -454.054721 | 29.609 | CN1C(=O)NC=C1C=O | Cn1c(C=O)c[nH]c1=O | false | CCC1CCC(C)C1C | O=c1[nH]cc[nH]1 | 126.115 | 31.4212 | -0.4741 | 3 | 1 |
67,489 | 2.50475 | 1.66799 | 1.26177 | 5.9369 | 77.28 | -0.225 | 0.0298 | 0.2548 | 1,034.247 | 0.135878 | -380.795215 | -380.787366 | -380.786422 | -380.827265 | 30.61 | CC12C3NC3C1C2C#N | CC12C(C#N)C1C1NC12 | false | CCC1C2C3CC3C12C | C1C2C1C1NC21 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
111,167 | 3.76066 | 1.11922 | 1.02942 | 2.5526 | 80.4 | -0.2397 | 0.0727 | 0.3124 | 1,232.5278 | 0.171569 | -403.037433 | -403.029304 | -403.02836 | -403.070144 | 32.23 | OCC1C2CN1C21CC1 | OCC1C2CN1C21CC1 | true | CCC1C2CC1C21CC1 | C1C2CN1C21CC1 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
125,942 | 4.48925 | 1.30506 | 1.06107 | 5.4614 | 67.04 | -0.2611 | -0.0394 | 0.2216 | 1,082.8817 | 0.113544 | -453.9028 | -453.895729 | -453.894784 | -453.934791 | 26.89 | CC1CC2=NON=C2O1 | CC1Cc2nonc2O1 | false | CC1CC2CCCC2C1 | C1Cc2nonc2O1 | 126.115 | 28.092 | 0.393 | 4 | 0 |
31,076 | 2.42837 | 1.35572 | 0.8806 | 2.2354 | 78.45 | -0.1659 | 0.0452 | 0.2112 | 1,306.9128 | 0.146383 | -439.1044 | -439.094694 | -439.09375 | -439.139349 | 34.588 | COC1=C(C)OC(N)=C1 | COc1cc(N)oc1C | false | CCC1CC(C)CC1C | c1ccoc1 | 127.143 | 34.4094 | 1.17882 | 3 | 1 |
124,320 | 4.86037 | 0.99754 | 0.98824 | 6.7222 | 63.76 | -0.2842 | -0.0473 | 0.2369 | 1,208.1816 | 0.099345 | -466.146793 | -466.138448 | -466.137503 | -466.182107 | 27.715 | CC(=O)CN1N=NN=N1 | CC(=O)Cn1nnnn1 | false | CC(C)CC1CCCC1 | n1nn[nH]n1 | 127.107 | 26.293 | -1.3429 | 6 | 0 |
35,451 | 2.4436 | 1.43622 | 1.09571 | 3.3172 | 77.27 | -0.2446 | 0.0044 | 0.249 | 1,107.026 | 0.112414 | -379.596819 | -379.588825 | -379.587881 | -379.629504 | 30.23 | C#CC1NC2CC12C#N | C#CC1NC2CC12C#N | true | CCC1CC2CC12CC | C1NC2CC12 | 118.139 | 32.2077 | -0.12632 | 2 | 1 |
42,864 | 2.41834 | 1.80957 | 1.5944 | 3.3812 | 70.05 | -0.2369 | -0.0291 | 0.2078 | 915.591 | 0.126046 | -437.88824 | -437.881037 | -437.880093 | -437.920179 | 27.315 | O=C1C2CC1N=COC2 | O=C1C2COC=NC1C2 | false | CC1C2CCCCC1C2 | O=C1C2COC=NC1C2 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
96,028 | 2.68605 | 1.15782 | 0.90937 | 4.5702 | 78.68 | -0.2583 | 0.0352 | 0.2935 | 1,311.6173 | 0.171978 | -403.172337 | -403.163286 | -403.162342 | -403.206737 | 33.067 | CC1COCC1CC#N | CC1COCC1CC#N | true | CCCC1CCCC1C | C1CCOC1 | 125.171 | 33.703 | 1.18258 | 2 | 0 |
43,966 | 3.1527 | 1.68741 | 1.52257 | 4.3623 | 68.91 | -0.2527 | -0.0116 | 0.2411 | 898.7748 | 0.113964 | -420.61513 | -420.608594 | -420.60765 | -420.645911 | 26.257 | O=C1OC23CC12C=CC3 | O=C1OC23CC=CC12C3 | false | CC1CC23CCCC12C3 | O=C1OC23CC=CC12C3 | 122.123 | 29.63 | 0.632 | 2 | 0 |
19,717 | 3.38975 | 2.45563 | 2.41562 | 1.6248 | 69.26 | -0.2412 | 0.0872 | 0.3284 | 713.6646 | 0.157876 | -347.789161 | -347.783565 | -347.78262 | -347.81838 | 24.544 | C1C2C1C1CC2CO1 | C1OC2CC1C1CC21 | false | C1CC2CC1C1CC21 | C1OC2CC1C1CC21 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
11,547 | 6.38517 | 1.04737 | 0.97114 | 2.3575 | 66.6 | -0.2481 | 0.0643 | 0.3124 | 1,232.361 | 0.141126 | -401.024321 | -401.015395 | -401.014451 | -401.05932 | 30.592 | CNC(=O)OC1CC1 | CNC(=O)OC1CC1 | true | CCC(C)CC1CC1 | C1CC1 | 115.132 | 28.5627 | 0.5048 | 2 | 1 |
36,251 | 5.55204 | 0.965 | 0.94001 | 1.44 | 82.05 | -0.2343 | 0.0522 | 0.2865 | 1,279.3395 | 0.147316 | -364.675488 | -364.667809 | -364.666865 | -364.708044 | 30.128 | C#CCC1C2C3CC2N13 | C#CCC1C2C3CC2N13 | true | CCCC1C2C3CC2C13 | C1C2C3CN2C13 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
21,166 | 3.19242 | 1.9166 | 1.27818 | 1.8799 | 63.97 | -0.195 | 0.0315 | 0.2265 | 930.0763 | 0.120145 | -395.978317 | -395.970135 | -395.969191 | -396.011973 | 28.621 | CNC1=C(O)C=NN1 | CNc1[nH]ncc1O | false | CCC1CCCC1C | c1cn[nH]c1 | 113.12 | 29.7992 | 0.157 | 3 | 3 |
27,814 | 1.98728 | 1.89646 | 0.9822 | 3.1814 | 80.32 | -0.226 | -0.044 | 0.182 | 1,186.7946 | 0.137098 | -414.259177 | -414.250507 | -414.249563 | -414.29301 | 31.4 | CC1=NC(C)=NC(=N)N1 | Cc1nc(C)[nH]c(=N)n1 | false | CC1CC(C)CC(C)C1 | N=c1ncnc[nH]1 | 124.147 | 31.7114 | -0.09899 | 3 | 2 |
16,095 | 4.84033 | 1.7808 | 1.54326 | 1.6908 | 64.12 | -0.2463 | 0.0046 | 0.251 | 805.5841 | 0.095546 | -361.417456 | -361.411038 | -361.410094 | -361.447809 | 24.951 | C#CC12CC1OC=N2 | C#CC12CC1OC=N2 | true | CCC12CCCC1C2 | C1=NC2CC2O1 | 107.112 | 29.546 | 0.1892 | 2 | 0 |
89,778 | 2.44685 | 1.47967 | 1.06876 | 1.3921 | 78.15 | -0.246 | 0.0378 | 0.2838 | 1,146.6503 | 0.146565 | -401.869445 | -401.860777 | -401.859833 | -401.902644 | 33.486 | OC1CC2(CN2)C1C#C | C#CC1C(O)CC12CN2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CN2 | 123.155 | 33.6805 | -0.6576 | 2 | 2 |
108,187 | 3.20207 | 1.45072 | 1.34731 | 2.4376 | 74.84 | -0.244 | 0.007 | 0.2511 | 1,026.2371 | 0.161276 | -423.020893 | -423.01345 | -423.012506 | -423.052524 | 30.41 | OCC12CC(CO1)C=C2 | OCC12C=CC(CO1)C2 | false | CCC12CCC(CC1)C2 | C1=CC2CC1CO2 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
133,849 | 3.6277 | 1.82906 | 1.77476 | 0.6367 | 83.6 | -0.1937 | -0.0457 | 0.1481 | 861.345 | 0.14815 | -364.688912 | -364.682075 | -364.681131 | -364.719496 | 28.573 | CC12C3C4CC(C=C14)N23 | CC12C3=CC4CC3C1N42 | false | CC12C3CC4CC3C1C42 | C1=C2C3CC1N1C2C31 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
85,385 | 1.91757 | 1.67787 | 0.92753 | 3.2152 | 73.81 | -0.2579 | -0.024 | 0.234 | 1,231.8504 | 0.14896 | -439.182465 | -439.174142 | -439.173198 | -439.215577 | 31.41 | CC1CC(=O)NC(=O)C1 | CC1CC(=O)NC(=O)C1 | true | CC1CC(C)CC(C)C1 | O=C1CCCC(=O)N1 | 127.143 | 31.5477 | 0.0591 | 2 | 1 |
100,160 | 3.88217 | 0.76758 | 0.76139 | 3.7079 | 76.83 | -0.2637 | 0.0063 | 0.2701 | 1,586.1782 | 0.178226 | -461.379206 | -461.368182 | -461.367238 | -461.41625 | 38.465 | COC(C)(C)COC=O | COC(C)(C)COC=O | true | CCCCC(C)(C)CC | 132.159 | 33.104 | 0.5844 | 3 | 0 | |
61,840 | 4.2102 | 0.77209 | 0.72132 | 3.8935 | 77.36 | -0.2102 | -0.0229 | 0.1873 | 1,576.833 | 0.167913 | -440.240625 | -440.230602 | -440.229658 | -440.27641 | 36.188 | CN(CC=O)C1CC1O | CN(CC=O)C1CC1O | true | CCCC(C)C1CC1C | C1CC1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
34,414 | 2.83354 | 1.54352 | 1.30511 | 3.5918 | 68.59 | -0.2744 | -0.0005 | 0.2738 | 995.8331 | 0.12569 | -437.881484 | -437.87412 | -437.873175 | -437.913429 | 27.956 | N#CC12CCOC1CO2 | N#CC12CCOC1CO2 | true | CCC12CCCC1CC2 | C1CC2OCC2O1 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
99,225 | 4.79499 | 0.70896 | 0.6226 | 16.7378 | 72.04 | -0.1667 | -0.0277 | 0.1391 | 1,721.2892 | 0.13283 | -492.271777 | -492.261109 | -492.260165 | -492.309476 | 35.943 | CNC(=[NH2+])OCC([O-])=O | CNC(=[NH2+])OCC(=O)[O-] | false | CCC(C)CCC(C)C | 132.119 | 26.9511 | -3.9126 | 3 | 2 | |
38,995 | 3.09317 | 1.75391 | 1.29904 | 2.6891 | 71.3 | -0.2359 | 0.0831 | 0.319 | 977.8657 | 0.150033 | -439.031019 | -439.024112 | -439.023168 | -439.062181 | 27.871 | C1N2CC3OCOCC123 | C1OCC23CN2CC3O1 | false | C1CCC23CC2CC3C1 | C1OCC23CN2CC3O1 | 127.143 | 29.996 | -0.5727 | 3 | 0 |
80,746 | 4.50377 | 1.1877 | 1.16934 | 2.2244 | 60.97 | -0.2586 | -0.0016 | 0.257 | 1,036.0741 | 0.100547 | -473.783925 | -473.776383 | -473.775438 | -473.816316 | 27.826 | OC1C2OC(OC12)C#N | N#CC1OC2C(O)C2O1 | false | CCC1CC2C(C)C2C1 | C1OC2CC2O1 | 127.099 | 25.1538 | -1.00542 | 4 | 1 |
15,122 | 8.0001 | 0.7704 | 0.73145 | 5.0967 | 66.67 | -0.2536 | 0.0193 | 0.2729 | 1,471.1204 | 0.130263 | -379.891292 | -379.88293 | -379.881986 | -379.925345 | 28.665 | N#CCNCC1CO1 | N#CCNCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 112.132 | 28.2227 | -0.50162 | 3 | 1 |
89,805 | 3.07085 | 1.47458 | 1.19932 | 1.9954 | 75.98 | -0.2344 | 0.0876 | 0.3221 | 1,093.5653 | 0.158693 | -422.998869 | -422.990907 | -422.989963 | -423.031177 | 31.416 | CC1OC2(CC2)C2OC12 | CC1OC2(CC2)C2OC12 | true | CC1CC2(CC2)C2CC12 | C1OC2(CC2)C2OC12 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
113,790 | 2.50912 | 1.20695 | 1.02317 | 1.8281 | 82.01 | -0.2413 | 0.0771 | 0.3184 | 1,305.7921 | 0.193026 | -404.311907 | -404.30206 | -404.301116 | -404.346716 | 36.58 | CCC1OC1C1(C)CN1 | CCC1OC1C1(C)CN1 | true | CCC1CC1C1(C)CC1 | C1NC1C1CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
105,759 | 2.36256 | 1.41001 | 1.1504 | 3.4884 | 79.02 | -0.2775 | 0.0257 | 0.3031 | 1,170.2474 | 0.171173 | -403.169877 | -403.160577 | -403.159633 | -403.204871 | 33.883 | COC1(CCCC1)C#N | COC1(C#N)CCCC1 | false | CCC1(CC)CCCC1 | C1CCCC1 | 125.171 | 33.821 | 1.46918 | 2 | 0 |
102,705 | 2.40843 | 0.87282 | 0.6741 | 4.9291 | 73.78 | -0.2384 | 0.0442 | 0.2827 | 1,633.5883 | 0.169616 | -477.435099 | -477.424409 | -477.423465 | -477.471999 | 37.107 | OCC(CO)CNC=O | O=CNCC(CO)CO | false | CCCCC(CC)CC | 133.147 | 31.7283 | -1.6668 | 3 | 3 | |
48,050 | 3.94596 | 0.68346 | 0.58463 | 2.2193 | 76.23 | -0.2626 | -0.1078 | 0.1548 | 1,755.8788 | 0.084725 | -419.369137 | -419.35957 | -419.358625 | -419.406362 | 31.71 | O=CC(=O)C#CCC#C | C#CCC#CC(=O)C=O | false | CCCCCC(C)CC | 120.107 | 32.297 | -0.2189 | 2 | 0 | |
92,371 | 2.09503 | 1.8784 | 1.48089 | 1.488 | 83.96 | -0.2322 | 0.0769 | 0.3091 | 1,058.6998 | 0.207675 | -388.319483 | -388.311153 | -388.310208 | -388.351612 | 34.244 | CC1OC2CCC1(C)C2 | CC1OC2CCC1(C)C2 | true | CC1CC2CCC1(C)C2 | C1CC2CC1CO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
2,805 | 4.37528 | 2.12076 | 1.60088 | 2.1281 | 60.81 | -0.2449 | 0.0757 | 0.3206 | 812.4726 | 0.14708 | -346.824672 | -346.816827 | -346.815882 | -346.857051 | 27.373 | COC1COC1C | COC1COC1C | true | CCC1CCC1C | C1COC1 | 102.133 | 26.211 | 0.4201 | 2 | 0 |
104,173 | 2.70986 | 1.18875 | 1.04135 | 1.0273 | 81.57 | -0.2442 | 0.0804 | 0.3247 | 1,311.1476 | 0.204004 | -425.448778 | -425.438601 | -425.437657 | -425.484222 | 37.75 | CCC1(C)COC(C)O1 | CCC1(C)COC(C)O1 | true | CCC1(C)CCC(C)C1 | C1COCO1 | 130.187 | 35.195 | 1.5479 | 2 | 0 |
85,021 | 2.39986 | 1.67535 | 1.04578 | 2.1128 | 70.33 | -0.2602 | -0.0056 | 0.2546 | 1,125.1993 | 0.1363 | -455.244731 | -455.235604 | -455.23466 | -455.279266 | 32.154 | CC1NC(=O)N(C)C1=O | CC1NC(=O)N(C)C1=O | true | CC1CC(C)C(C)C1C | O=C1CNC(=O)N1 | 128.131 | 30.7637 | -0.4435 | 2 | 1 |
98,272 | 2.98677 | 0.95259 | 0.86498 | 3.5098 | 84.45 | -0.2239 | 0.0666 | 0.2905 | 1,505.6474 | 0.203794 | -421.648575 | -421.636937 | -421.635993 | -421.686064 | 40.715 | CNC(=O)N(C)C(C)C | CNC(=O)N(C)C(C)C | true | CCC(C)C(C)C(C)C | 130.191 | 37.3547 | 0.666 | 1 | 1 | |
119,314 | 2.36798 | 1.18003 | 0.92334 | 0.8374 | 75.9 | -0.2295 | -0.0333 | 0.1962 | 1,341.5118 | 0.169273 | -440.25636 | -440.246594 | -440.24565 | -440.291756 | 34.606 | CCNC1(COC1)C=O | CCNC1(C=O)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 129.159 | 33.2907 | -0.4362 | 3 | 1 |
12,502 | 3.58189 | 1.8919 | 1.34135 | 0.2419 | 83.77 | -0.2093 | -0.0234 | 0.1859 | 949.5587 | 0.155291 | -310.695403 | -310.688046 | -310.687102 | -310.726602 | 28.812 | CC1=CC=CCC=C1 | CC1=CC=CCC=C1 | true | CC1CCCCCC1 | C1=CC=CCC=C1 | 106.168 | 36.654 | 2.4488 | 0 | 0 |
59,378 | 4.46176 | 0.80017 | 0.72218 | 4.4649 | 80.33 | -0.2772 | 0.0287 | 0.3058 | 1,556.7888 | 0.170299 | -403.15676 | -403.147194 | -403.14625 | -403.191546 | 35.216 | CC(O)C1CC(C1)C#N | CC(O)C1CC(C#N)C1 | false | CCC1CC(C(C)C)C1 | C1CCC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
61,497 | 3.37012 | 0.80652 | 0.74812 | 3.3043 | 83.47 | -0.2438 | 0.0208 | 0.2646 | 1,569.4001 | 0.168296 | -403.1403 | -403.129696 | -403.128751 | -403.176576 | 37.502 | CC(CN(C)C=O)C#C | C#CC(C)CN(C)C=O | false | CCC(C)CC(C)CC | 125.171 | 36.691 | 0.3439 | 1 | 0 | |
73,373 | 2.40914 | 2.11231 | 1.56781 | 1.4992 | 80.34 | -0.2329 | 0.0831 | 0.3161 | 953.9379 | 0.185778 | -387.09093 | -387.083896 | -387.082951 | -387.121769 | 30.032 | CC12COC3C(CC13)C2 | CC12COC3C(CC31)C2 | false | CC12CCC3C(CC31)C2 | C1OC2C3CC1C2C3 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
67,758 | 2.56295 | 2.08624 | 1.60711 | 2.6349 | 68.23 | -0.234 | -0.0383 | 0.1958 | 867.4818 | 0.112736 | -416.779613 | -416.772604 | -416.77166 | -416.810814 | 27.342 | CC12N=CN3C(C13)C2=O | CC12N=CN3C(C1=O)C32 | false | CC1C2C3CCC1(C)C32 | O=C1C2N=CN3C1C23 | 122.127 | 31.319 | -0.5775 | 3 | 0 |
58,994 | 3.47895 | 1.17019 | 1.03885 | 0.5018 | 76.25 | -0.2304 | 0.0027 | 0.2331 | 1,207.8409 | 0.15896 | -422.974565 | -422.966271 | -422.965327 | -423.007708 | 32.139 | CC(O)C1=CC2CC1O2 | CC(O)C1=CC2CC1O2 | true | CC(C)C1CC2CC1C2 | C1=CC2CC1O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
95,583 | 2.38379 | 1.5854 | 1.15234 | 1.4472 | 75.45 | -0.2509 | 0.001 | 0.2519 | 1,121.3393 | 0.171829 | -440.288626 | -440.279706 | -440.278761 | -440.322061 | 33.685 | CC1COC=NCC1O | CC1COC=NCC1O | true | CC1CCCCCC1C | C1=NCCCCO1 | 129.159 | 34.4818 | 0.0419 | 3 | 1 |
113,692 | 3.57682 | 0.88325 | 0.74187 | 3.679 | 70.77 | -0.265 | -0.0114 | 0.2536 | 1,496.934 | 0.145776 | -476.20952 | -476.199801 | -476.198857 | -476.245167 | 34.117 | OCC1CN1C(=O)CO | O=C(CO)N1CC1CO | false | CCC(C)C1CC1CC | C1CN1 | 131.131 | 29.6726 | -1.8182 | 3 | 2 |
60,063 | 3.0048 | 0.94053 | 0.91254 | 1.2889 | 88.77 | -0.256 | 0.0646 | 0.3206 | 1,483.2515 | 0.227367 | -389.489031 | -389.478478 | -389.477533 | -389.524344 | 40.258 | CC(O)CC1(C)CCC1 | CC(O)CC1(C)CCC1 | true | CC(C)CC1(C)CCC1 | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
103,285 | 2.44466 | 1.24579 | 1.09916 | 1.2971 | 85.69 | -0.2398 | 0.0709 | 0.3107 | 1,278.7117 | 0.204533 | -388.261398 | -388.25164 | -388.250696 | -388.295442 | 37.852 | CCC1(O)C2CC(C)C12 | CCC1(O)C2CC(C)C21 | false | CCC1(C)C2CC(C)C21 | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
89,584 | 3.95329 | 1.06306 | 1.01734 | 2.3873 | 78.35 | -0.2425 | 0.0811 | 0.3236 | 1,276.9889 | 0.18277 | -424.223012 | -424.214314 | -424.21337 | -424.257195 | 32.802 | CC1CC2(CCOC2)O1 | CC1CC2(CCOC2)O1 | true | CC1CC2(CCCC2)C1 | C1CC2(CCO2)CO1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
59,727 | 3.15266 | 1.11311 | 1.00196 | 2.2797 | 82.83 | -0.2442 | 0.0284 | 0.2726 | 1,308.8118 | 0.195043 | -404.376356 | -404.367083 | -404.366139 | -404.41043 | 34.94 | CC(C)C1CCN=CO1 | CC(C)C1CCN=CO1 | true | CC(C)C1CCCCC1 | C1=NCCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
115,043 | 1.8942 | 1.76466 | 0.9906 | 4.6022 | 76.61 | -0.2085 | 0.0026 | 0.2111 | 1,182.5251 | 0.148011 | -439.114637 | -439.105822 | -439.104878 | -439.148625 | 31.951 | OCC1CC=CN1C=O | O=CN1C=CCC1CO | false | CCC1CCCC1CC | C1=CNCC1 | 127.143 | 32.5338 | -0.2769 | 2 | 1 |
109,523 | 1.95843 | 1.47156 | 1.13395 | 2.9075 | 79.73 | -0.2514 | -0.0046 | 0.2468 | 1,167.7077 | 0.133802 | -380.817482 | -380.808106 | -380.807162 | -380.851843 | 33.887 | CCN1C(C#C)C1C#N | C#CC1C(C#N)N1CC | false | CCC1C(CC)C1CC | C1CN1 | 120.155 | 34.402 | 0.21588 | 2 | 0 |
71,421 | 4.71765 | 1.15972 | 1.0658 | 4.4677 | 76.7 | -0.2332 | 0.0336 | 0.2667 | 1,137.436 | 0.137003 | -380.815765 | -380.808185 | -380.807241 | -380.847682 | 29.531 | CC12NC3C1C2C3C#N | CC12NC3C(C#N)C1C32 | false | CCC1C2CC3(C)C1C23 | C1C2NC3C1C23 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
66,144 | 3.13174 | 1.00543 | 0.91515 | 1.8176 | 82.56 | -0.2428 | 0.0748 | 0.3177 | 1,397.8028 | 0.193061 | -404.294576 | -404.284967 | -404.284022 | -404.329727 | 36.149 | CC1(CC1)OCC1CN1 | CC1(OCC2CN2)CC1 | false | CC1(CCC2CC2)CC1 | C1NC1COC1CC1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
34,714 | 3.40455 | 1.71958 | 1.52529 | 4.416 | 67.79 | -0.2557 | -0.0303 | 0.2253 | 863.623 | 0.103184 | -395.677609 | -395.671281 | -395.670337 | -395.708354 | 24.876 | N#CC1C2C3N=CN1C23 | N#CC1C2C3N=CN1C32 | false | CCC1C2CCC3C1C23 | C1=NC2C3CN1C32 | 119.127 | 30.798 | -0.39692 | 3 | 0 |
44,714 | 3.4229 | 1.38322 | 1.16073 | 5.5924 | 62.09 | -0.2633 | -0.0025 | 0.2609 | 1,017.4028 | 0.102287 | -473.882378 | -473.875333 | -473.874389 | -473.914466 | 26.335 | O=C1NC2CC(=O)OC12 | O=C1CC2NC(=O)C2O1 | false | CC1CC2CC(C)C2C1 | O=C1CC2NC(=O)C2O1 | 127.099 | 26.4277 | -1.1997 | 3 | 1 |
52,177 | 6.16154 | 0.6091 | 0.5852 | 1.2379 | 74.99 | -0.255 | -0.0301 | 0.2249 | 1,813.3261 | 0.146092 | -439.118191 | -439.1089 | -439.107956 | -439.153948 | 32.561 | O=CCCC1CC(=O)N1 | O=CCCC1CC(=O)N1 | true | CCCCC1CC(C)C1 | O=C1CCN1 | 127.143 | 31.8457 | -0.146 | 2 | 1 |
22,438 | 2.98855 | 1.08402 | 0.80069 | 9.7874 | 79.34 | -0.1752 | -0.0471 | 0.1281 | 1,364.5868 | 0.121103 | -471.16096 | -471.150899 | -471.149955 | -471.196308 | 34.732 | C[NH+]=C(N)C(C=O)=N[O-] | C[NH+]=C(N)C(C=O)=N[O-] | true | CCC(C)C(CC)CC | 129.119 | 32.9471 | -2.8083 | 3 | 2 | |
43,529 | 2.65453 | 1.44549 | 1.05333 | 3.1614 | 74.59 | -0.2469 | 0.0086 | 0.2556 | 1,113.2078 | 0.110965 | -416.729541 | -416.721225 | -416.720281 | -416.762508 | 31.103 | N=C1NC(C#C)C11CO1 | C#CC1NC(=N)C12CO2 | false | CCC1CC(C)C12CC2 | N=C1NCC12CO2 | 122.127 | 32.1664 | -0.66233 | 2 | 2 |
64,649 | 3.24972 | 1.22609 | 1.08909 | 1.8933 | 80.94 | -0.2397 | 0.0535 | 0.2931 | 1,172.5394 | 0.157182 | -385.783748 | -385.775121 | -385.774177 | -385.81693 | 33.667 | CC1(CC#C)C2CC1O2 | C#CCC1(C)C2CC1O2 | false | CCCC1(C)C2CC1C2 | C1C2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
72,639 | 2.4154 | 1.33606 | 1.18608 | 2.8987 | 71.29 | -0.242 | -0.0194 | 0.2226 | 1,118.5344 | 0.133438 | -458.931441 | -458.922579 | -458.921635 | -458.964786 | 33.18 | OC12CCC1(O)C2C=O | O=CC1C2(O)CCC12O | false | CCC1C2(C)CCC12C | C1CC2CC12 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
83,926 | 2.52536 | 1.53938 | 1.23104 | 2.8629 | 70.08 | -0.2506 | -0.0264 | 0.2242 | 1,058.1722 | 0.134555 | -458.94706 | -458.93866 | -458.937716 | -458.980407 | 30.397 | CC1C2OCOC12C=O | CC1C2OCOC12C=O | true | CCC12CCCC1C2C | C1OC2CC2O1 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
13,437 | 3.33712 | 1.34191 | 1.19009 | 3.8406 | 69.3 | -0.271 | 0.0034 | 0.2744 | 1,083.281 | 0.151612 | -384.951074 | -384.941978 | -384.941034 | -384.985395 | 31.609 | CC1C(C)C1OC=O | CC1C(C)C1OC=O | true | CCCC1C(C)C1C | C1CC1 | 114.144 | 29.265 | 0.8138 | 2 | 0 |
2,430 | 5.45213 | 2.82377 | 2.40274 | 1.6544 | 63.69 | -0.2367 | 0.0929 | 0.3297 | 625.3227 | 0.138325 | -288.590006 | -288.584129 | -288.583185 | -288.619206 | 23.365 | CC12CC3CC1N23 | CC12CC3CC1N32 | false | CC12CC3CC1C32 | C1C2CC3C1N23 | 95.145 | 27.054 | 0.6053 | 1 | 0 |
95,071 | 2.65764 | 1.44166 | 1.14702 | 1.4246 | 84.22 | -0.2573 | 0.0746 | 0.3318 | 1,164.8556 | 0.209106 | -388.293533 | -388.285475 | -388.284531 | -388.325487 | 33.53 | OC1CCC2CC(C2)C1 | OC1CCC2CC(C1)C2 | false | CC1CCC2CC(C1)C2 | C1CCC2CC(C1)C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
112,239 | 1.95821 | 1.41857 | 0.9104 | 2.6434 | 77.33 | -0.2465 | -0.037 | 0.2095 | 1,303.7804 | 0.156276 | -423.046657 | -423.037109 | -423.036165 | -423.082067 | 34.008 | CCC1CC(=O)C1C=O | CCC1CC(=O)C1C=O | true | CCC1CC(C)C1CC | O=C1CCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
33,292 | 6.59541 | 0.69795 | 0.69794 | 3.3791 | 87.07 | -0.2629 | -0.0513 | 0.2115 | 1,571.27 | 0.114293 | -379.575367 | -379.567912 | -379.566968 | -379.60806 | 27.843 | N#CC#CC12CN(C1)C2 | N#CC#CC12CN(C1)C2 | true | CCCCC12CC(C1)C2 | C1C2CN1C2 | 118.139 | 32.262 | -0.17102 | 2 | 0 |
100,245 | 2.06467 | 1.28798 | 0.99861 | 5.4884 | 72.55 | -0.2701 | -0.0432 | 0.2269 | 1,258.0662 | 0.143744 | -439.107709 | -439.097301 | -439.096356 | -439.143625 | 36.359 | CCC(O)(CC#N)C=O | CCC(O)(C=O)CC#N | false | CCCC(C)(CC)CC | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
49,446 | 4.34131 | 1.29379 | 1.15051 | 1.577 | 76.27 | -0.2415 | -0.0308 | 0.2107 | 1,078.1133 | 0.149113 | -401.894524 | -401.887406 | -401.886462 | -401.926301 | 27.858 | O=CC1C2C3CCN2C13 | O=CC1C2C3CCN2C13 | true | CCC1C2C3CCC2C13 | C1CN2C3CC2C13 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
49,962 | 2.43595 | 1.18723 | 0.98042 | 3.7341 | 66.52 | -0.2857 | -0.0774 | 0.2083 | 1,186.0197 | 0.086508 | -452.731929 | -452.723281 | -452.722337 | -452.766054 | 29.578 | O=CC1NC1(C=O)C#N | N#CC1(C=O)NC1C=O | false | CCC1CC1(CC)CC | C1CN1 | 124.099 | 27.3957 | -1.38162 | 4 | 1 |
15,088 | 2.48193 | 1.7613 | 1.26242 | 2.1217 | 71.13 | -0.2467 | 0.0715 | 0.3181 | 1,053.8505 | 0.175897 | -386.108521 | -386.099301 | -386.098357 | -386.142747 | 33.196 | COC(CO)C1CC1 | COC(CO)C1CC1 | true | CCC(CC)C1CC1 | C1CC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
27,117 | 3.16159 | 1.30338 | 0.94787 | 2.6907 | 73.43 | -0.2017 | 0.0016 | 0.2033 | 1,178.6961 | 0.11454 | -450.145228 | -450.136843 | -450.135898 | -450.180162 | 29.827 | NC1=C(NC=N)OC=N1 | N=CNc1ocnc1N | false | CCCC1CCCC1C | c1cocn1 | 126.119 | 33.3218 | 0.27577 | 4 | 3 |
80,737 | 4.41275 | 1.15186 | 1.13671 | 1.242 | 73.67 | -0.248 | 0.0273 | 0.2752 | 1,129.3463 | 0.134372 | -421.761011 | -421.752652 | -421.751708 | -421.794187 | 31.267 | CC1C2OC(OC12)C#C | C#CC1OC2C(C)C2O1 | false | CCC1CC2C(C)C2C1 | C1OC2CC2O1 | 124.139 | 31.531 | 0.3794 | 2 | 0 |
33,364 | 6.02567 | 0.65709 | 0.62241 | 4.4017 | 84.17 | -0.2732 | -0.0414 | 0.2318 | 1,705.8449 | 0.125848 | -400.740568 | -400.732217 | -400.731273 | -400.774992 | 29.482 | N#CC#CC1CCOC1 | N#CC#CC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 121.139 | 32.315 | 0.54988 | 2 | 0 |
63,213 | 2.07432 | 1.86353 | 1.3711 | 1.6842 | 82.79 | -0.2437 | 0.0228 | 0.2666 | 1,064.8666 | 0.181455 | -387.08859 | -387.07975 | -387.078806 | -387.121538 | 34.859 | CC1(C)C=CCC11CO1 | CC1(C)C=CCC12CO2 | false | CC1(C)CCCC12CC2 | C1=CCC2(C1)CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
31,479 | 6.48559 | 0.87832 | 0.77857 | 7.747 | 71.88 | -0.2412 | -0.0124 | 0.2288 | 1,358.0113 | 0.10256 | -432.917717 | -432.909562 | -432.908618 | -432.951358 | 28.786 | OCC1=NC(=CN1)C#N | N#Cc1c[nH]c(CO)n1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 123.115 | 29.2255 | -0.22632 | 3 | 2 |
5,162 | 7.86555 | 1.21475 | 1.07466 | 2.197 | 63.06 | -0.2239 | 0.0008 | 0.2247 | 1,024.4979 | 0.097342 | -394.80354 | -394.79669 | -394.795746 | -394.835335 | 24.443 | N=COC1=CN=CN1 | N=COc1cnc[nH]1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 111.104 | 27.9994 | 0.39557 | 3 | 2 |
6,678 | 7.39 | 0.76195 | 0.71987 | 4.7049 | 59.68 | -0.2631 | 0.0081 | 0.2712 | 1,469.6899 | 0.116784 | -436.992034 | -436.982784 | -436.98184 | -437.028458 | 30.164 | NC(=O)CCOC=O | NC(=O)CCOC=O | true | CCCCCC(C)C | 117.104 | 25.8274 | -0.9652 | 3 | 1 | |
64,967 | 2.58985 | 1.22424 | 1.02705 | 2.4339 | 81.76 | -0.242 | -0.021 | 0.221 | 1,241.5979 | 0.156268 | -385.866208 | -385.856534 | -385.855589 | -385.901254 | 35.923 | CC1(CC1)C(=O)CC#C | C#CCC(=O)C1(C)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
104,941 | 3.11319 | 0.85795 | 0.72681 | 4.8853 | 85.97 | -0.2648 | -0.0484 | 0.2164 | 1,523.6528 | 0.122536 | -400.708923 | -400.699742 | -400.698798 | -400.743484 | 32.644 | COC1(CC1)C#CC#N | COC1(C#CC#N)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 121.139 | 32.363 | 0.69238 | 2 | 0 |
58,580 | 2.64849 | 1.16006 | 1.02888 | 0.0907 | 94.46 | -0.2934 | 0.0701 | 0.3635 | 1,374.672 | 0.252767 | -353.584762 | -353.574339 | -353.573395 | -353.619628 | 40.526 | CC(C)C1(C)CCCC1 | CC(C)C1(C)CCCC1 | true | CC(C)C1(C)CCCC1 | C1CCCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
118,036 | 3.24907 | 0.74819 | 0.64796 | 2.2751 | 83.77 | -0.2684 | -0.0379 | 0.2305 | 1,788.221 | 0.202627 | -425.44499 | -425.43387 | -425.432925 | -425.482141 | 39.682 | CCCC(C)C(O)C=O | CCCC(C)C(O)C=O | true | CCCC(C)C(C)CC | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
114,979 | 3.25048 | 1.1032 | 0.87228 | 3.7857 | 83.44 | -0.2204 | -0.0489 | 0.1715 | 1,352.5673 | 0.171232 | -403.1699 | -403.161106 | -403.160162 | -403.20361 | 32.983 | CCN1CC=CC(=O)C1 | CCN1CC=CC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1C=CCNC1 | 125.171 | 36.261 | 0.4472 | 2 | 0 |
121,472 | 2.80194 | 0.80111 | 0.70885 | 2.1259 | 80.93 | -0.2642 | 0.0068 | 0.271 | 1,675.4494 | 0.156865 | -419.222886 | -419.212451 | -419.211507 | -419.259752 | 35.908 | CCOC=NC(C)C#N | CCOC=NC(C)C#N | true | CCCCCC(C)CC | 126.159 | 35.193 | 0.96328 | 3 | 0 | |
67,849 | 2.47125 | 1.64934 | 1.34095 | 1.2603 | 83.53 | -0.2169 | 0.0076 | 0.2245 | 1,039.0998 | 0.146576 | -364.762369 | -364.754043 | -364.753099 | -364.794754 | 32.604 | CC12C=CCN1C2C#C | C#CC1N2CC=CC12C | false | CCC1C2CCCC12C | C1=CC2CN2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
95,386 | 2.58786 | 1.76212 | 1.29573 | 2.0331 | 69.66 | -0.2496 | 0.0711 | 0.3207 | 1,009.6141 | 0.161961 | -460.17146 | -460.16392 | -460.162975 | -460.203754 | 29.565 | OC1COC2CCOC12 | OC1COC2CCOC12 | true | CC1CCC2CCCC12 | C1CC2OCCC2O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
92,267 | 2.31536 | 1.71753 | 1.50539 | 2.6732 | 71.23 | -0.2432 | 0.0205 | 0.2637 | 984.7815 | 0.147686 | -439.085967 | -439.077806 | -439.076862 | -439.118612 | 31.287 | CC12N=COC1CC2O | CC12N=COC1CC2O | true | CC1CC2CCCC12C | C1=NC2CCC2O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
62,383 | 2.68752 | 1.87957 | 1.39269 | 4.7173 | 69.48 | -0.2487 | -0.0238 | 0.2249 | 916.0238 | 0.113987 | -416.761944 | -416.754943 | -416.753998 | -416.793088 | 28.145 | OC1(C#N)C2NC1C=C2 | N#CC1(O)C2C=CC1N2 | false | CCC1(C)C2CCC1C2 | C1=CC2CC1N2 | 122.127 | 30.4145 | -0.84872 | 3 | 2 |
54,644 | 3.90384 | 1.07999 | 0.85489 | 4.3806 | 74.04 | -0.2316 | -0.0678 | 0.1638 | 1,290.4678 | 0.12331 | -437.960871 | -437.952298 | -437.951354 | -437.994658 | 31.096 | CC(=O)C1=CCC(=O)N1 | CC(=O)C1=CCC(=O)N1 | true | CC1CCC(C(C)C)C1 | O=C1CC=CN1 | 125.127 | 31.5237 | -0.0208 | 2 | 1 |
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