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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
42,723 | 3.86534 | 1.32479 | 1.22713 | 1.7643 | 70.93 | -0.2709 | -0.0252 | 0.2457 | 994.8758 | 0.101718 | -399.543846 | -399.536852 | -399.535908 | -399.575336 | 26.83 | N#CC1C2C=CC1C2=O | N#CC1C2C=CC1C2=O | true | CCC1C2CCC1C2C | O=C1C2C=CC1C2 | 119.123 | 30.23 | 0.51108 | 2 | 0 |
7,659 | 3.13617 | 2.14919 | 1.51103 | 1.6731 | 68.26 | -0.2417 | 0.0602 | 0.3019 | 877.0129 | 0.151896 | -384.864244 | -384.856206 | -384.855262 | -384.895942 | 31.13 | CC1(C)C2OC1C2O | CC1(C)C2OC1C2O | true | CC1C2CC1C2(C)C | C1C2CC1O2 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
129,548 | 3.21696 | 1.24084 | 1.02574 | 1.0542 | 68.05 | -0.2663 | -0.0333 | 0.2331 | 1,135.6087 | 0.100968 | -432.815856 | -432.807629 | -432.806685 | -432.849999 | 29.22 | NC(C#C)C1=NC=NO1 | C#CC(N)c1ncno1 | false | CCC(C)C1CCCC1 | c1ncon1 | 123.115 | 30.0594 | -0.2974 | 4 | 1 |
101,875 | 2.06437 | 1.04119 | 0.84219 | 0.5728 | 79.82 | -0.2504 | 0.0267 | 0.277 | 1,481.396 | 0.178804 | -424.175835 | -424.164847 | -424.163903 | -424.213315 | 39.047 | CCC(O)COCC#C | C#CCOCC(O)CC | false | CCCCCC(C)CC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
107,599 | 2.6676 | 1.53575 | 1.12459 | 3.7446 | 75.2 | -0.2476 | -0.0213 | 0.2263 | 1,110.8939 | 0.16046 | -423.04968 | -423.041512 | -423.040567 | -423.082354 | 31.712 | OCC12CC1CCC2=O | O=C1CCC2CC12CO | false | CCC12CC1CCC2C | O=C1CCC2CC12 | 126.155 | 31.8668 | 0.3479 | 2 | 1 |
95,733 | 3.12623 | 1.26031 | 0.9578 | 3.6865 | 65.01 | -0.2569 | -0.0029 | 0.254 | 1,179.56 | 0.136252 | -496.113486 | -496.105223 | -496.104279 | -496.146484 | 30.826 | OC1COCC(=O)OC1 | O=C1COCC(O)CO1 | false | CC1CCCC(C)CC1 | O=C1COCCCO1 | 132.115 | 27.7848 | -1.0793 | 4 | 1 |
94,113 | 3.97801 | 0.88065 | 0.83535 | 4.3314 | 73.03 | -0.2695 | 0.0087 | 0.2783 | 1,437.0253 | 0.158807 | -460.203875 | -460.194804 | -460.193859 | -460.238724 | 32.265 | CC1COC(C1)OC=O | CC1COC(OC=O)C1 | false | CCCC1CCC(C)C1 | C1CCOC1 | 130.143 | 30.67 | 0.5419 | 3 | 0 |
59,979 | 2.79264 | 0.77874 | 0.72105 | 1.4514 | 92.39 | -0.2591 | 0.0674 | 0.3265 | 1,784.983 | 0.249079 | -390.70719 | -390.695083 | -390.694138 | -390.744568 | 44.678 | CC(C)CC(C)C(C)O | CC(C)CC(C)C(C)O | true | CC(C)CC(C)C(C)C | 130.231 | 40.2998 | 2.0494 | 1 | 1 | |
39,320 | 2.82899 | 1.67995 | 1.26991 | 1.7157 | 80.85 | -0.2576 | 0.0817 | 0.3393 | 1,052.9777 | 0.185884 | -387.082138 | -387.074851 | -387.073906 | -387.113663 | 30.082 | C1CC2C3OC3CCC12 | C1CC2OC2C2CCC12 | false | C1CC2CC2C2CCC12 | C1CC2OC2C2CCC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
115,995 | 2.09499 | 1.65722 | 1.02234 | 2.8406 | 79.85 | -0.2148 | -0.0642 | 0.1506 | 1,192.4213 | 0.159504 | -419.228758 | -419.219566 | -419.218621 | -419.263582 | 32.518 | CCN1CCN=C1C=O | CCN1CCN=C1C=O | true | CCC1CCCC1CC | C1=NCCN1 | 126.159 | 35.613 | -0.0807 | 3 | 0 |
13,321 | 4.77739 | 1.16954 | 1.03722 | 2.5843 | 75.36 | -0.2345 | -0.0267 | 0.2078 | 1,152.8587 | 0.153715 | -347.833039 | -347.824911 | -347.823967 | -347.867153 | 28.847 | O=CCC1=CCCC1 | O=CCC1=CCCC1 | true | CCCC1CCCC1 | C1=CCCC1 | 110.156 | 32.615 | 1.6857 | 1 | 0 |
117,121 | 2.65759 | 0.96555 | 0.74632 | 3.7684 | 71.71 | -0.2613 | -0.0369 | 0.2245 | 1,499.2317 | 0.131099 | -458.91579 | -458.905502 | -458.904558 | -458.952426 | 35.463 | COCC(=O)C(O)C#C | C#CC(O)C(=O)COC | false | CCCC(C)C(C)CC | 128.127 | 31.7228 | -0.804 | 3 | 1 | |
43,265 | 3.95826 | 1.27907 | 1.14037 | 5.0029 | 75.33 | -0.2632 | -0.0677 | 0.1955 | 1,047.442 | 0.10241 | -395.721769 | -395.714684 | -395.71374 | -395.753343 | 27.167 | N=C1C=CC2(CN12)C#N | N#CC12C=CC(=N)N1C2 | false | CCC12CCC(C)C1C2 | N=C1C=CC2CN12 | 119.127 | 31.9167 | 0.11145 | 2 | 1 |
121,287 | 2.64145 | 1.12092 | 0.86528 | 0.8849 | 82.36 | -0.2419 | 0.0192 | 0.2611 | 1,424.0317 | 0.181039 | -424.239609 | -424.229814 | -424.22887 | -424.274976 | 35.1 | CCOC1OCC=C1C | CCOC1OCC=C1C | true | CCCC1CCCC1C | C1=CCOC1 | 128.171 | 35.123 | 1.3255 | 2 | 0 |
75,200 | 2.54189 | 1.60564 | 1.15356 | 1.7323 | 84.12 | -0.2289 | 0.0166 | 0.2455 | 1,153.5491 | 0.180398 | -387.105823 | -387.096441 | -387.095497 | -387.13912 | 36.096 | CC1=CCC2(C)OC12C | CC1=CCC2(C)OC12C | true | CC1CCC2(C)CC12C | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
129,843 | 4.02969 | 1.06496 | 0.84298 | 1.8055 | 72.87 | -0.2081 | 0.0046 | 0.2126 | 1,287.1256 | 0.114461 | -450.126059 | -450.117929 | -450.116984 | -450.159007 | 30.293 | NC1=CC(NC=N)=NO1 | N=CNc1cc(N)on1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 126.119 | 33.3218 | 0.27577 | 4 | 3 |
20,495 | 8.98389 | 1.00228 | 0.90679 | 2.8674 | 78.12 | -0.2216 | -0.0115 | 0.2102 | 1,233.2611 | 0.10869 | -341.589712 | -341.582096 | -341.581152 | -341.623765 | 26.369 | CC#CC1=CC=NN1 | CC#Cc1ccn[nH]1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 106.128 | 31.1397 | 0.7811 | 1 | 1 |
106,031 | 2.7277 | 1.58096 | 1.23645 | 3.1681 | 71.94 | -0.2408 | 0.0013 | 0.242 | 1,035.1258 | 0.136221 | -421.78867 | -421.78083 | -421.779886 | -421.822067 | 29.652 | OCC12C3CC(C13)C2=O | O=C1C2CC3C2C13CO | false | CCC12C(C)C3CC1C32 | O=C1C2CC3C1C23 | 124.139 | 29.6128 | -0.1863 | 2 | 1 |
122,500 | 4.31437 | 0.60581 | 0.55866 | 3.9981 | 78.71 | -0.2496 | -0.0279 | 0.2217 | 1,969.8111 | 0.168777 | -440.252415 | -440.242257 | -440.241313 | -440.289072 | 35.014 | COCCC1NC1C=O | COCCC1NC1C=O | true | CCCCC1CC1CC | C1CN1 | 129.159 | 33.2687 | -0.4378 | 3 | 1 |
29,279 | 4.46824 | 1.09937 | 0.93027 | 1.4044 | 76.9 | -0.2105 | 0.0209 | 0.2313 | 1,266.2035 | 0.136719 | -418.016873 | -418.008763 | -418.007819 | -418.050196 | 29.725 | CC1=COC(=N1)N1CC1 | Cc1coc(N2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1coc(N2CC2)n1 | 124.143 | 33.453 | 0.80302 | 3 | 0 |
33,963 | 3.48224 | 1.44836 | 1.25383 | 4.4857 | 65.66 | -0.2873 | -0.0147 | 0.2726 | 977.8027 | 0.101244 | -436.654689 | -436.647871 | -436.646927 | -436.685949 | 26.343 | N#CC12OC1CC1OC21 | N#CC12OC1CC1OC12 | false | CCC12CC1CC1CC12 | C1C2OC2C2OC12 | 123.111 | 26.495 | -0.18132 | 3 | 0 |
88,598 | 2.7282 | 1.12781 | 0.98719 | 2.9401 | 83.66 | -0.2209 | 0.0828 | 0.3037 | 1,334.4286 | 0.192797 | -404.299358 | -404.289523 | -404.288579 | -404.334345 | 36.869 | CC1C(O)C1N1CC1C | CC1C(O)C1N1CC1C | true | CC1CC1C1C(C)C1C | C1CC1N1CC1 | 127.187 | 35.1268 | 0.0697 | 2 | 1 |
118,646 | 2.92281 | 0.74231 | 0.61973 | 4.428 | 84.27 | -0.2689 | 0.0367 | 0.3056 | 1,873.8351 | 0.192072 | -404.361675 | -404.350526 | -404.349582 | -404.399069 | 38.236 | CCCC(COC)C#N | CCCC(C#N)COC | false | CCCC(CC)CCC | 127.187 | 35.887 | 1.57268 | 2 | 0 | |
1,535 | 8.90844 | 1.27073 | 1.13592 | 2.6142 | 55.18 | -0.2634 | 0.0163 | 0.2797 | 1,030.2202 | 0.122535 | -382.804255 | -382.795769 | -382.794825 | -382.837895 | 27.427 | COCC(=O)OC | COCC(=O)OC | true | CCCC(C)CC | 104.105 | 23.892 | -0.1942 | 3 | 0 | |
20,792 | 3.06283 | 1.78144 | 1.23535 | 2.62 | 74.17 | -0.2225 | 0.0283 | 0.2508 | 1,016.6003 | 0.155018 | -344.021458 | -344.013026 | -344.012082 | -344.055162 | 30.106 | CCC1=C(C)NN=C1 | CCc1cn[nH]c1C | false | CCC1CCCC1C | c1cn[nH]c1 | 110.16 | 32.7027 | 1.28052 | 1 | 1 |
59,707 | 2.97068 | 1.21012 | 0.96676 | 1.695 | 84.79 | -0.2545 | 0.082 | 0.3365 | 1,314.9976 | 0.206265 | -388.297737 | -388.288661 | -388.287717 | -388.331434 | 35.298 | CC(C)C1CCC2OC12 | CC(C)C1CCC2OC21 | false | CC(C)C1CCC2CC21 | C1CC2OC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
115,778 | 3.22517 | 0.82366 | 0.72279 | 2.0317 | 79.79 | -0.2485 | -0.0208 | 0.2277 | 1,580.8594 | 0.180877 | -424.216521 | -424.206592 | -424.205648 | -424.252546 | 35.391 | OCC1CCC1CC=O | O=CCC1CCC1CO | false | CCCC1CCC1CC | C1CCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
81,370 | 2.25112 | 1.52526 | 1.20339 | 0.0886 | 91.63 | -0.2683 | 0.0829 | 0.3512 | 1,213.489 | 0.231771 | -352.367789 | -352.359086 | -352.358142 | -352.400361 | 35.624 | CC1C2CC1C(C)CC2 | CC1CCC2CC1C2C | false | CC1CCC2CC1C2C | C1CC2CC(C1)C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
43,486 | 2.38579 | 1.97923 | 1.20556 | 3.4901 | 66.78 | -0.2536 | -0.0173 | 0.2363 | 984.0263 | 0.114978 | -453.967595 | -453.960599 | -453.959655 | -453.999337 | 26.678 | N=C1OC(=O)C2CNC12 | N=C1OC(=O)C2CNC12 | true | CC1CC(C)C2CCC12 | N=C1OC(=O)C2CNC12 | 126.115 | 29.0994 | -0.89153 | 4 | 2 |
30,682 | 3.5836 | 0.94857 | 0.81537 | 1.7589 | 88.79 | -0.1989 | 0.0516 | 0.2504 | 1,487.686 | 0.195078 | -367.258927 | -367.249385 | -367.248441 | -367.293829 | 36.09 | CCC(C)C1=CNC=C1 | CCC(C)c1cc[nH]c1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 123.199 | 39.4987 | 2.5282 | 0 | 1 |
112,189 | 2.52421 | 1.24299 | 0.92425 | 4.3058 | 80.72 | -0.2328 | -0.0256 | 0.2072 | 1,312.9936 | 0.169814 | -403.132079 | -403.122888 | -403.121944 | -403.166423 | 34.111 | CCC1CC(=O)C11CN1 | CCC1CC(=O)C12CN2 | false | CCC1CC(C)C12CC2 | O=C1CCC12CN2 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
77,258 | 2.26343 | 1.11106 | 0.88339 | 2.877 | 82.8 | -0.2441 | -0.0186 | 0.2256 | 1,368.3937 | 0.155913 | -385.856425 | -385.846411 | -385.845467 | -385.892247 | 35.77 | CC1C(CC=O)C1C#C | C#CC1C(C)C1CC=O | false | CCCC1C(C)C1CC | C1CC1 | 122.167 | 35.658 | 1.0907 | 1 | 0 |
55,598 | 5.19623 | 0.79071 | 0.68746 | 1.8254 | 69.4 | -0.2386 | -0.0221 | 0.2165 | 1,540.2338 | 0.112713 | -487.317451 | -487.308316 | -487.307372 | -487.352184 | 32.305 | NC(=N)NC(=O)OC=N | N=COC(=O)NC(=N)N | false | CCCC(C)CC(C)C | 130.107 | 30.3145 | -0.78686 | 4 | 4 | |
22,433 | 4.66686 | 1.13541 | 1.07619 | 2.032 | 78.89 | -0.2185 | -0.0128 | 0.2057 | 1,134.9257 | 0.135807 | -417.801008 | -417.793664 | -417.79272 | -417.83272 | 29.457 | ON=C1CC23CN(C2)C13 | ON=C1CC23CN(C2)C13 | true | CCC1CC23CC(C2)C13 | N=C1CC23CN(C2)C13 | 124.143 | 31.6325 | -0.0955 | 3 | 1 |
86,557 | 4.31865 | 0.86899 | 0.81826 | 2.559 | 83.25 | -0.218 | 0.0734 | 0.2914 | 1,494.1632 | 0.194336 | -404.298139 | -404.288984 | -404.28804 | -404.333142 | 33.454 | CC1CN(C1)C1COC1 | CC1CN(C2COC2)C1 | false | CC1CC(C2CCC2)C1 | C1CN(C2COC2)C1 | 127.187 | 35.344 | 0.3369 | 2 | 0 |
54,377 | 3.35865 | 1.34084 | 1.25521 | 2.8643 | 69.27 | -0.2365 | 0.0166 | 0.2531 | 1,034.7999 | 0.124875 | -437.847849 | -437.840257 | -437.839313 | -437.880323 | 29.071 | NC(=O)C12C3CC1OC23 | NC(=O)C12C3CC1C2O3 | false | CC(C)C12C3CC1C2C3 | C1C2OC3C1C23 | 125.127 | 28.3954 | -0.741 | 2 | 1 |
8,057 | 3.53861 | 1.69683 | 1.43003 | 2.9536 | 66.09 | -0.2342 | -0.0289 | 0.2052 | 907.6161 | 0.128622 | -383.684576 | -383.677094 | -383.67615 | -383.716406 | 27.933 | CC12CC(O1)C2C=O | CC12CC(O1)C2C=O | true | CCC1C2CC1(C)C2 | C1C2CC1O2 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
107,111 | 3.21926 | 1.11634 | 1.08958 | 1.6059 | 83.18 | -0.2041 | 0.0694 | 0.2735 | 1,250.4009 | 0.181434 | -387.017589 | -387.008582 | -387.007638 | -387.051049 | 35.087 | CC12CC1C1(CO)CC21 | CC12CC1C1(CO)CC21 | true | CCC12CC1C1(C)CC12 | C1C2C1C1CC21 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
7,736 | 3.43918 | 1.77804 | 1.21531 | 4.452 | 72.51 | -0.235 | -0.0255 | 0.2094 | 984.6315 | 0.144043 | -363.922407 | -363.914882 | -363.913938 | -363.954067 | 28.438 | CC1=CC(=O)NCC1 | CC1=CC(=O)NCC1 | true | CC1CCCC(C)C1 | O=C1C=CCCN1 | 111.144 | 31.3837 | 0.4526 | 1 | 1 |
133,639 | 3.32406 | 0.86937 | 0.82533 | 2.4078 | 54.92 | -0.2723 | 0.0122 | 0.2845 | 1,335.89 | 0.097511 | -564.375637 | -564.366835 | -564.365891 | -564.410792 | 30.515 | FC(F)(F)CNCC#N | N#CCNCC(F)(F)F | false | CCCCCC(C)(C)C | 138.092 | 24.5377 | 0.66188 | 2 | 1 | |
68,819 | 2.6626 | 1.40528 | 1.15023 | 3.2655 | 70.41 | -0.2372 | -0.0301 | 0.2072 | 1,106.3208 | 0.132456 | -458.922441 | -458.913489 | -458.912545 | -458.956016 | 32.918 | CC12CC1(O)C(O2)C=O | CC12CC1(O)C(C=O)O2 | false | CCC1CC2(C)CC12C | C1OC2CC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
62,193 | 4.75645 | 0.62036 | 0.56833 | 2.3933 | 74.69 | -0.2994 | 0.0022 | 0.3016 | 1,843.5151 | 0.133854 | -418.024415 | -418.014349 | -418.013404 | -418.061554 | 33.859 | CC(OCCC#N)C#N | CC(C#N)OCCC#N | false | CCCCCC(C)CC | 124.143 | 31.257 | 0.82876 | 3 | 0 | |
106,565 | 2.04206 | 1.59283 | 1.27967 | 3.9674 | 71.43 | -0.2467 | 0.0542 | 0.301 | 1,087.2866 | 0.158529 | -460.097328 | -460.088392 | -460.087448 | -460.130533 | 34.42 | OCC12CC(C1O)C2O | OCC12CC(C1O)C2O | true | CCC12CC(C1C)C2C | C1C2CC1C2 | 130.143 | 29.6394 | -1.2796 | 3 | 3 |
85,817 | 1.9598 | 1.42588 | 1.33426 | 3.9447 | 85.7 | -0.2923 | 0.038 | 0.3303 | 1,182.6022 | 0.193057 | -367.234818 | -367.224826 | -367.223882 | -367.269071 | 37.617 | CC1CC(C)(C#N)C1C | CC1CC(C)(C#N)C1C | true | CCC1(C)CC(C)C1C | C1CCC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
13,827 | 4.55143 | 1.57337 | 1.19521 | 2.9018 | 63.7 | -0.2578 | -0.0603 | 0.1975 | 976.8798 | 0.118507 | -399.832273 | -399.824396 | -399.823452 | -399.865597 | 26.907 | CC(=O)C1=NCCO1 | CC(=O)C1=NCCO1 | true | CC(C)C1CCCC1 | C1=NCCO1 | 113.116 | 28.935 | 0.0041 | 3 | 0 |
19,733 | 3.67864 | 2.34326 | 2.14117 | 0.1051 | 76.79 | -0.2757 | 0.0906 | 0.3663 | 765.3252 | 0.182465 | -311.875543 | -311.869826 | -311.868881 | -311.904878 | 25.292 | C1C2CC3CCC2C13 | C1CC2C3CC1C2C3 | false | C1CC2C3CC1C2C3 | C1CC2C3CC1C2C3 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
98,802 | 3.03383 | 1.17389 | 0.86458 | 1.8908 | 75.22 | -0.2578 | -0.0283 | 0.2294 | 1,328.9902 | 0.146504 | -439.150618 | -439.141271 | -439.140326 | -439.186113 | 32.596 | CCC(=O)N1CCC1=O | CCC(=O)N1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 127.143 | 31.628 | 0.1553 | 2 | 0 |
18,045 | 3.56658 | 2.27623 | 1.69489 | 2.2815 | 67.87 | -0.2449 | 0.0321 | 0.2771 | 798.2202 | 0.145183 | -363.864295 | -363.857783 | -363.856838 | -363.89513 | 25.252 | C1CC2OC=NCC12 | C1=NCC2CCC2O1 | false | C1CCC2CCC2C1 | C1=NCC2CCC2O1 | 111.144 | 30.956 | 0.8235 | 2 | 0 |
32,581 | 3.07162 | 1.04945 | 0.84965 | 1.728 | 91.76 | -0.1919 | 0.0532 | 0.2451 | 1,471.6865 | 0.19345 | -367.265837 | -367.255582 | -367.254638 | -367.301522 | 37.153 | CCN1C=C(C)C(C)=C1 | CCn1cc(C)c(C)c1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 123.199 | 39.58 | 2.12484 | 1 | 0 |
21,340 | 6.22247 | 1.31254 | 1.13815 | 2.4341 | 55.63 | -0.3257 | -0.065 | 0.2607 | 947.0141 | 0.0727 | -393.549993 | -393.543459 | -393.542515 | -393.582047 | 22.402 | N#CCC1=NON=C1 | N#CCc1cnon1 | false | CCCC1CCCC1 | c1cnon1 | 109.088 | 23.615 | 0.13568 | 4 | 0 |
117,555 | 1.89917 | 1.11334 | 0.73699 | 0.7391 | 92.22 | -0.2557 | 0.0572 | 0.313 | 1,609.4459 | 0.203729 | -351.114579 | -351.104044 | -351.1031 | -351.150477 | 38.98 | CCCC(C#C)C1CC1 | C#CC(CCC)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
36,195 | 3.34547 | 1.15996 | 1.02833 | 1.4475 | 80.13 | -0.2425 | 0.0439 | 0.2864 | 1,211.2645 | 0.158299 | -385.821223 | -385.812641 | -385.811697 | -385.855004 | 32.466 | C#CCC12CCC1OC2 | C#CCC12CCC1OC2 | true | CCCC12CCC1CC2 | C1CC2OCC12 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
132,177 | 3.25714 | 1.33111 | 0.94494 | 3.4953 | 56.45 | -0.2577 | -0.0512 | 0.2065 | 1,061.4832 | 0.064663 | -541.781905 | -541.775142 | -541.774198 | -541.813434 | 25.105 | FC1=CC(=O)C(F)=CO1 | O=c1cc(F)occ1F | false | CC1CCC(C)C(C)C1 | O=c1ccocc1 | 132.065 | 24.894 | 0.918 | 2 | 0 |
47,342 | 3.46392 | 1.17922 | 0.91329 | 1.8622 | 72.99 | -0.268 | 0.0012 | 0.2692 | 1,219.1539 | 0.124351 | -437.855871 | -437.847794 | -437.84685 | -437.888791 | 30.289 | N=C1CC(OCO1)C#C | C#CC1CC(=N)OCO1 | false | CCC1CCCC(C)C1 | N=C1CCOCO1 | 125.127 | 32.0017 | 0.35987 | 3 | 1 |
119,288 | 2.35939 | 1.2013 | 0.94327 | 0.8822 | 85.32 | -0.2516 | 0.0372 | 0.2888 | 1,361.987 | 0.179962 | -387.041861 | -387.031921 | -387.030977 | -387.076908 | 36.861 | CCOC1(CCC1)C#C | C#CC1(OCC)CCC1 | false | CCCC1(CC)CCC1 | C1CCC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
103,794 | 3.60579 | 0.95381 | 0.89204 | 2.9721 | 74.03 | -0.2489 | -0.0279 | 0.221 | 1,366.8304 | 0.156491 | -460.170844 | -460.161115 | -460.160171 | -460.205663 | 35.813 | CC(=O)C1CC1(O)CO | CC(=O)C1CC1(O)CO | true | CCC1(C)CC1C(C)C | C1CC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
10,660 | 2.92183 | 1.74416 | 1.37818 | 2.3682 | 62.98 | -0.2456 | -0.0275 | 0.2181 | 936.5333 | 0.127407 | -420.851128 | -420.842558 | -420.841614 | -420.884036 | 30.74 | COC1(CC1O)C=O | COC1(C=O)CC1O | false | CCC1(CC)CC1C | C1CC1 | 116.116 | 26.4278 | -0.6649 | 3 | 1 |
92,651 | 2.47022 | 1.66477 | 1.38722 | 1.8066 | 77.51 | -0.251 | 0.0763 | 0.3273 | 1,046.2291 | 0.184699 | -424.218486 | -424.21055 | -424.209606 | -424.250684 | 31.537 | CC1CC2OCOCC12 | CC1CC2OCOCC12 | true | CC1CC2CCCCC12 | C1OCC2CCC2O1 | 128.171 | 32.963 | 1.0153 | 2 | 0 |
24,474 | 3.96737 | 1.62271 | 1.15167 | 1.2312 | 85.62 | -0.1878 | -0.0417 | 0.1461 | 989.4922 | 0.116335 | -383.54287 | -383.536727 | -383.535783 | -383.573155 | 25.414 | O1C=CC2=CC=CC2=C1 | c1cc2ccocc-2c1 | false | C1CCC2CCCC2C1 | c1cc2ccocc-2c1 | 118.135 | 35.33 | 2.3844 | 1 | 0 |
124,780 | 4.20233 | 0.9812 | 0.92985 | 1.3549 | 70.64 | -0.282 | -0.0207 | 0.2613 | 1,321.7287 | 0.134745 | -455.158758 | -455.14964 | -455.148696 | -455.193423 | 32.364 | CC(O)C1=NC(C)=NO1 | Cc1noc(C(C)O)n1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 128.131 | 29.6688 | 0.43132 | 4 | 1 |
107,073 | 4.41577 | 0.92676 | 0.90377 | 1.3452 | 85.84 | -0.249 | 0.0433 | 0.2923 | 1,383.6133 | 0.170012 | -365.945516 | -365.936365 | -365.935421 | -365.979525 | 34.725 | CCC12CC(C#C)C1N2 | C#CC1CC2(CC)NC12 | false | CCC1CC2(CC)CC12 | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
111,280 | 3.10271 | 1.18317 | 1.00667 | 0.7088 | 78.49 | -0.2432 | 0.0745 | 0.3177 | 1,261.413 | 0.180424 | -424.192955 | -424.183213 | -424.182269 | -424.227178 | 36.343 | CC1C(CO)C2OC12C | CC1C(CO)C2OC12C | true | CCC1C(C)C2(C)CC12 | C1CC2OC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
6,926 | 4.05774 | 1.21313 | 1.14085 | 4.1533 | 62.48 | -0.2679 | 0.0012 | 0.2691 | 1,074.2856 | 0.127359 | -420.878287 | -420.869628 | -420.868684 | -420.911745 | 30.881 | CC1(O)CC1OC=O | CC1(O)CC1OC=O | true | CCCC1CC1(C)C | C1CC1 | 116.116 | 26.1778 | -0.3173 | 3 | 1 |
42,955 | 2.51098 | 2.11501 | 1.42947 | 2.8339 | 67.22 | -0.2545 | -0.02 | 0.2345 | 904.8211 | 0.126245 | -437.862416 | -437.855694 | -437.85475 | -437.89374 | 26.266 | O=C1C2COC2C2CN12 | O=C1C2COC2C2CN12 | true | CC1C2CCC2C2CC12 | O=C1C2COC2C2CN12 | 125.127 | 28.731 | -0.7742 | 2 | 0 |
117,669 | 2.97143 | 1.02579 | 0.97437 | 4.3052 | 78.2 | -0.2298 | 0.05 | 0.2799 | 1,344.358 | 0.193286 | -441.456498 | -441.446431 | -441.445486 | -441.491427 | 38.163 | CC(O)(CCO)C1CN1 | CC(O)(CCO)C1CN1 | true | CCCC(C)(C)C1CC1 | C1CN1 | 131.175 | 34.1173 | -0.9084 | 3 | 3 |
62,112 | 3.46442 | 0.81992 | 0.72018 | 4.5878 | 81.71 | -0.2395 | 0.0413 | 0.2808 | 1,603.0566 | 0.182055 | -420.401953 | -420.392079 | -420.391135 | -420.43789 | 35.632 | CC(CNC=O)N1CC1 | CC(CNC=O)N1CC1 | true | CCCCC(C)C1CC1 | C1CN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
34,555 | 3.5497 | 1.2783 | 1.20625 | 0.8572 | 89.93 | -0.2205 | -0.0178 | 0.2027 | 1,109.3183 | 0.161788 | -348.742796 | -348.735431 | -348.734487 | -348.774351 | 30.428 | C#CC1=CC2CCC1C2 | C#CC1=CC2CCC1C2 | true | CCC1CC2CCC1C2 | C1=CC2CCC1C2 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
95,533 | 2.26849 | 1.54408 | 1.14001 | 1.4763 | 82.26 | -0.2498 | 0.0121 | 0.2619 | 1,134.8746 | 0.159583 | -385.871565 | -385.862984 | -385.86204 | -385.90447 | 33.62 | OC1CCC=CC1C#C | C#CC1C=CCCC1O | false | CCC1CCCCC1C | C1=CCCCC1 | 122.167 | 36.7038 | 0.9467 | 1 | 1 |
133,796 | 2.791 | 0.85934 | 0.76811 | 2.1719 | 68.18 | -0.3266 | 0.0822 | 0.4088 | 1,542.7008 | 0.165678 | -534.680873 | -534.670593 | -534.669649 | -534.717001 | 36.659 | CCCC(C)C(F)(F)F | CCCC(C)C(F)(F)F | true | CCCC(C)C(C)(C)C | 140.148 | 30.127 | 2.9849 | 0 | 0 | |
80,333 | 2.12489 | 1.4846 | 1.32244 | 3.2509 | 76.05 | -0.2664 | 0.0261 | 0.2925 | 1,085.0077 | 0.147109 | -401.933289 | -401.924519 | -401.923575 | -401.966407 | 33.123 | CC1C2CC(C#N)C12O | CC1C2CC(C#N)C12O | true | CCC1CC2C(C)C12C | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
76,571 | 2.62419 | 1.1996 | 1.13876 | 1.3293 | 86.12 | -0.2184 | 0.0845 | 0.3029 | 1,269.7659 | 0.205723 | -388.291667 | -388.282087 | -388.281143 | -388.326408 | 36.079 | CC1C(C)C11CCCO1 | CC1C(C)C12CCCO2 | false | CC1C(C)C12CCCC2 | C1COC2(C1)CC2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
133,366 | 2.42225 | 1.84117 | 1.04679 | 3.9579 | 64.9 | -0.228 | -0.0286 | 0.1994 | 1,019.3107 | 0.089622 | -494.049096 | -494.041671 | -494.040727 | -494.080725 | 28.602 | NC1=NN=CC(F)=C1O | Nc1nncc(F)c1O | false | CC1CCCC(C)C1C | c1ccnnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
50,136 | 4.01392 | 1.02965 | 0.89285 | 4.3598 | 74.07 | -0.2502 | -0.0403 | 0.2098 | 1,257.4112 | 0.123353 | -437.878741 | -437.870569 | -437.869624 | -437.912228 | 29.453 | O=CN1CC2(CC12)C=O | O=CN1CC2(C=O)CC12 | false | CCC1CC2(CC)CC12 | C1NC2CC12 | 125.127 | 29.672 | -0.584 | 2 | 0 |
100,089 | 2.44443 | 1.03301 | 0.98147 | 6.3316 | 78.31 | -0.2448 | 0.0308 | 0.2756 | 1,373.0342 | 0.193081 | -441.534137 | -441.523876 | -441.522932 | -441.569199 | 38.565 | CCC(C)([NH3+])CC([O-])=O | CCC(C)([NH3+])CC(=O)[O-] | false | CCC(C)(C)CC(C)C | 131.175 | 31.2081 | -1.463 | 2 | 1 | |
6,811 | 2.96685 | 1.72291 | 1.44388 | 4.6068 | 72.08 | -0.25 | 0.0149 | 0.2649 | 951.2765 | 0.153685 | -343.98247 | -343.97409 | -343.973146 | -344.014918 | 31.213 | CC1(C)CNC1C#N | CC1(C)CNC1C#N | true | CCC1CCC1(C)C | C1CNC1 | 110.16 | 31.1847 | 0.50798 | 2 | 1 |
26,281 | 3.58175 | 1.21962 | 0.99083 | 1.5224 | 77.38 | -0.2567 | -0.0575 | 0.1992 | 1,188.9751 | 0.137389 | -418.057376 | -418.049354 | -418.048409 | -418.090653 | 29.994 | CC(O)C1=NC=CN=C1 | CC(O)c1cnccn1 | false | CC(C)C1CCCCC1 | c1cnccn1 | 124.143 | 32.6658 | 0.5299 | 3 | 1 |
79,650 | 2.70523 | 1.51226 | 1.19767 | 4.4556 | 77.84 | -0.2303 | 0.0099 | 0.2403 | 1,064.7858 | 0.135988 | -380.794169 | -380.786043 | -380.785099 | -380.827357 | 30.662 | CC1C2C3NC3C12C#N | CC1C2C3NC3C12C#N | true | CCC12C(C)C1C1CC12 | C1C2C1C1NC21 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
31,289 | 2.09513 | 1.57119 | 0.94751 | 2.7322 | 85.94 | -0.2121 | -0.0073 | 0.2049 | 1,232.0341 | 0.136367 | -380.892123 | -380.883381 | -380.882437 | -380.925947 | 32.372 | CCC1=C(NC=N1)C#C | C#Cc1[nH]cnc1CC | false | CCC1CCCC1CC | c1c[nH]cn1 | 120.155 | 35.9007 | 0.9534 | 1 | 1 |
31,565 | 3.37277 | 1.15947 | 0.87341 | 1.8419 | 74.01 | -0.1709 | 0.0498 | 0.2207 | 1,296.339 | 0.136064 | -455.152387 | -455.143144 | -455.1422 | -455.186755 | 33.861 | COC1=CC(N)=C(N)O1 | COc1cc(N)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 128.131 | 34.0848 | 0.4526 | 4 | 2 |
130,239 | 3.17839 | 1.49936 | 1.0273 | 6.2283 | 71.44 | -0.2264 | -0.0622 | 0.1642 | 1,077.0857 | 0.102596 | -466.174587 | -466.166867 | -466.165923 | -466.206805 | 29.773 | NC1=NOC(=N)N=C1N | N=c1nc(N)c(N)no1 | false | CC1CCC(C)C(C)C1 | N=c1nccno1 | 127.107 | 28.9775 | -1.28653 | 6 | 3 |
11,153 | 5.91358 | 1.3676 | 1.11837 | 2.1411 | 63.86 | -0.2466 | -0.0616 | 0.185 | 960.1125 | 0.084672 | -377.580878 | -377.574071 | -377.573127 | -377.612074 | 24.759 | O=C1CC=C(N1)C#N | N#CC1=CCC(=O)N1 | false | CCC1CCC(C)C1 | O=C1CC=CN1 | 108.1 | 26.4557 | -0.08622 | 2 | 1 |
18,135 | 3.23287 | 1.8878 | 1.49575 | 4.1684 | 71.81 | -0.2765 | 0.0287 | 0.3052 | 888.8617 | 0.143229 | -326.714419 | -326.707008 | -326.706063 | -326.745942 | 28.173 | CC1C2CC(C#N)C12 | CC1C2CC(C#N)C12 | true | CCC1CC2C(C)C12 | C1CC2CC12 | 107.156 | 29.864 | 1.41198 | 1 | 0 |
75,603 | 2.24123 | 1.46556 | 1.03984 | 1.5845 | 87.53 | -0.2301 | 0.0159 | 0.246 | 1,255.142 | 0.207364 | -388.294847 | -388.285866 | -388.284922 | -388.328088 | 35.227 | CC1=CCOCCCC1 | CC1=CCOCCCC1 | true | CC1CCCCCCC1 | C1=CCOCCCC1 | 126.199 | 38.427 | 2.1332 | 1 | 0 |
123,598 | 4.2462 | 1.75166 | 1.51323 | 3.999 | 68.97 | -0.2454 | 0.0008 | 0.2462 | 856.1308 | 0.117302 | -412.929866 | -412.924042 | -412.923098 | -412.960442 | 23.309 | C1C2CN1C1=NC=NN21 | c1nc2n(n1)C1CN2C1 | false | C1CC2C3CC(C3)C2C1 | c1nc2n(n1)C1CN2C1 | 122.131 | 31.272 | -0.3472 | 4 | 0 |
80,949 | 2.51371 | 1.34051 | 1.21717 | 2.5679 | 77.01 | -0.2602 | 0.0146 | 0.2748 | 1,126.8562 | 0.14602 | -401.907589 | -401.898907 | -401.897963 | -401.940606 | 32.792 | CC1C2OC1(C)C2C#N | CC1C2OC1(C)C2C#N | true | CCC1C2CC1(C)C2C | C1C2CC1O2 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
46,118 | 3.14204 | 1.07837 | 0.89078 | 2.3486 | 77.53 | -0.2177 | -0.0206 | 0.1971 | 1,303.6519 | 0.146399 | -401.9211 | -401.912356 | -401.911412 | -401.955191 | 32.629 | O=C1CCN(CC#C)C1 | C#CCN1CCC(=O)C1 | false | CCCC1CCC(C)C1 | O=C1CCNC1 | 123.155 | 34.897 | -0.1056 | 2 | 0 |
133,608 | 2.9212 | 1.21137 | 1.07883 | 2.1757 | 63.72 | -0.3295 | 0.0742 | 0.4037 | 1,150.7833 | 0.146035 | -533.487363 | -533.479169 | -533.478225 | -533.521102 | 30.72 | FC(F)(F)C1CCCC1 | FC(F)(F)C1CCCC1 | true | CC(C)(C)C1CCCC1 | C1CCCC1 | 138.132 | 28.013 | 2.7389 | 0 | 0 |
60,288 | 5.27461 | 0.59746 | 0.56284 | 2.8579 | 91.5 | -0.2244 | 0.0279 | 0.2523 | 2,057.0735 | 0.191532 | -404.341386 | -404.33101 | -404.330065 | -404.377741 | 37.561 | CC(C)OC=NC1CC1 | CC(C)OC=NC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 127.187 | 37.735 | 1.6021 | 2 | 0 |
52,856 | 1.82154 | 1.26088 | 0.83145 | 2.1511 | 86.83 | -0.2315 | 0.039 | 0.2705 | 1,434.5182 | 0.144705 | -364.727364 | -364.717147 | -364.716203 | -364.764569 | 35.919 | CC#CC1(CC#C)CN1 | C#CCC1(C#CC)CN1 | false | CCCC1(CCC)CC1 | C1CN1 | 119.167 | 37.6337 | 0.375 | 1 | 1 |
132,769 | 2.25136 | 1.77568 | 1.00499 | 0.7271 | 83.14 | -0.2319 | 0.0027 | 0.2346 | 1,165.6437 | 0.147011 | -410.001236 | -409.992491 | -409.991547 | -410.035109 | 32.189 | CC1=CC=CC(C)=C1F | Cc1cccc(C)c1F | false | CC1CCCC(C)C1C | c1ccccc1 | 124.158 | 35.874 | 2.44254 | 0 | 0 |
131,003 | 7.11702 | 0.89839 | 0.7977 | 3.8275 | 79.64 | -0.2487 | -0.0616 | 0.1871 | 1,317.5084 | 0.089282 | -415.610042 | -415.602475 | -415.601531 | -415.642359 | 27.673 | O=CN1C=C(C=N1)C#C | C#Cc1cnn(C=O)c1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 120.111 | 32.3105 | -0.0973 | 3 | 0 |
14,110 | 3.87553 | 1.74506 | 1.35894 | 1.8846 | 65.84 | -0.2439 | -0.0206 | 0.2233 | 908.5206 | 0.12905 | -383.715667 | -383.708041 | -383.707097 | -383.747879 | 28.013 | CC(=O)C12CC1OC2 | CC(=O)C12COC1C2 | false | CC(C)C12CCC1C2 | C1OC2CC12 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
38,822 | 3.08008 | 1.82554 | 1.3104 | 2.2553 | 72.31 | -0.246 | 0.0266 | 0.2726 | 951.1381 | 0.139006 | -417.973041 | -417.966252 | -417.965308 | -418.004261 | 27.058 | C1C2NC22CN=COC12 | C1=NCC23NC2CC3O1 | false | C1CCC23CC2CC3C1 | C1=NCC23NC2CC3O1 | 124.143 | 32.5037 | -0.4722 | 3 | 1 |
86,379 | 2.38831 | 1.4112 | 1.07029 | 0.2629 | 92.26 | -0.2523 | 0.0833 | 0.3355 | 1,286.106 | 0.229268 | -352.377488 | -352.367842 | -352.366897 | -352.411057 | 38.224 | CC1CC(C)C2(C)CC12 | CC1CC(C)C2(C)CC12 | true | CC1CC(C)C2(C)CC12 | C1CC2CC2C1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
48,190 | 1.66659 | 1.53359 | 1.37859 | 4.5851 | 66.85 | -0.3059 | -0.0856 | 0.2203 | 1,042.6633 | 0.061897 | -414.370329 | -414.361293 | -414.360349 | -414.404649 | 30.468 | O=CC(C#C)(C#N)C#N | C#CC(C#N)(C#N)C=O | false | CCC(CC)(CC)CC | 118.095 | 28.556 | -0.14794 | 3 | 0 | |
117,395 | 6.92897 | 0.55921 | 0.5241 | 0.6417 | 82.38 | -0.2603 | -0.0161 | 0.2442 | 2,149.7801 | 0.167611 | -440.328116 | -440.317345 | -440.316401 | -440.365456 | 36.543 | CCCC(=O)OC=NC | CCCC(=O)OC=NC | true | CCCCC(C)CCC | 129.159 | 35.416 | 0.9878 | 3 | 0 | |
95,445 | 2.58673 | 1.43271 | 0.95672 | 6.5076 | 75.02 | -0.2474 | -0.0316 | 0.2158 | 1,199.9229 | 0.149921 | -439.14 | -439.131866 | -439.130922 | -439.172903 | 31.065 | [NH3+]C1CCC=C1C([O-])=O | [NH3+]C1CCC=C1C(=O)[O-] | false | CC(C)C1CCCC1C | C1=CCCC1 | 127.143 | 29.0001 | -1.933 | 2 | 1 |
4,290 | 3.85531 | 2.02662 | 1.32835 | 4.9742 | 64.41 | -0.2103 | -0.0115 | 0.1987 | 846.298 | 0.098756 | -394.832837 | -394.826381 | -394.825436 | -394.863383 | 24.846 | OC1=NC(=N)C=CN1 | N=c1cc[nH]c(O)n1 | false | CC1CCCC(C)C1 | N=c1cc[nH]cn1 | 111.104 | 26.1072 | -0.40523 | 3 | 3 |
123,899 | 3.44831 | 1.53301 | 1.10437 | 3.2669 | 77.53 | -0.1982 | 0.0359 | 0.234 | 1,074.0682 | 0.153179 | -398.160125 | -398.15304 | -398.152096 | -398.191473 | 28.486 | C1CNC2=C(C1)C=NN2 | c1n[nH]c2c1CCCN2 | false | C1CCC2CCCC2C1 | c1n[nH]c2c1CCCN2 | 123.159 | 35.3984 | 0.7678 | 2 | 2 |
70,341 | 2.23619 | 2.12525 | 1.39719 | 1.7062 | 66.81 | -0.2237 | 0.0571 | 0.2808 | 943.6512 | 0.135002 | -458.91093 | -458.903249 | -458.902305 | -458.942413 | 31.403 | OC12CC1OC1CC21O | OC12CC1OC1CC12O | false | CC12CC1CC1CC12C | C1C2OC3CC3C12 | 128.127 | 27.7946 | -0.9766 | 3 | 2 |
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