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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
82,199 | 2.62158 | 1.83008 | 1.38591 | 3.458 | 69.98 | -0.2374 | 0.0629 | 0.3004 | 975.1726 | 0.148142 | -439.042214 | -439.034441 | -439.033497 | -439.074032 | 30.968 | CC12OC1C1NC1C2O | CC12OC1C1NC1C2O | true | CC1C2CC2C2CC12C | C1C2NC2C2OC12 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
49,131 | 3.53711 | 1.13685 | 0.87997 | 1.6845 | 79.16 | -0.2657 | -0.0878 | 0.1779 | 1,245.8654 | 0.125379 | -437.923433 | -437.915615 | -437.914671 | -437.956142 | 28.95 | N=C1OCCC(C=O)=C1 | N=C1C=C(C=O)CCO1 | false | CCC1CCCC(C)C1 | N=C1C=CCCO1 | 125.127 | 32.4427 | 0.50927 | 3 | 1 |
84,005 | 2.00277 | 1.55513 | 1.3242 | 1.324 | 84.81 | -0.2381 | 0.0794 | 0.3175 | 1,155.9694 | 0.207257 | -388.296092 | -388.287088 | -388.286144 | -388.329114 | 35.891 | CC1C2CCCCC12O | CC1C2CCCCC12O | true | CC1C2CCCCC12C | C1CCC2CC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
21,702 | 8.11627 | 1.20778 | 1.05141 | 4.3815 | 70.65 | -0.2109 | -0.0257 | 0.1852 | 1,043.2445 | 0.096431 | -394.78652 | -394.779187 | -394.778243 | -394.818704 | 25.672 | NC=NC1=CC=NO1 | NC=Nc1ccno1 | false | CCCC1CCCC1 | c1cnoc1 | 111.104 | 28.8424 | 0.2931 | 3 | 1 |
94,099 | 3.39866 | 1.03632 | 0.83251 | 2.7989 | 77.78 | -0.2217 | -0.0098 | 0.2118 | 1,366.3941 | 0.147309 | -439.1194 | -439.110499 | -439.109555 | -439.153672 | 32.135 | CC1OCC(NC=O)=C1 | CC1C=C(NC=O)CO1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 127.143 | 32.6967 | 0.035 | 2 | 1 |
47,167 | 2.39092 | 1.86672 | 1.10777 | 3.4666 | 78.9 | -0.2282 | 0.0095 | 0.2377 | 1,078.8828 | 0.150216 | -401.978112 | -401.97051 | -401.969566 | -402.010367 | 29.546 | O=C1NCC=C2CCC12 | O=C1NCC=C2CCC12 | true | CC1CCCC2CCC12 | O=C1NCC=C2CCC12 | 123.155 | 33.8167 | 0.4526 | 1 | 1 |
11,620 | 4.93372 | 0.89634 | 0.84735 | 0.8815 | 79.84 | -0.2454 | 0.0874 | 0.3328 | 1,469.5159 | 0.198447 | -350.191914 | -350.182247 | -350.181303 | -350.227117 | 35.033 | CC(C)OCC1CC1 | CC(C)OCC1CC1 | true | CC(C)CCC1CC1 | C1CC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
56,713 | 2.74326 | 1.37512 | 1.02651 | 0.7496 | 69.72 | -0.2873 | -0.0124 | 0.2749 | 1,115.8486 | 0.112958 | -412.967811 | -412.958957 | -412.958012 | -413.001642 | 31.753 | NC(C#N)C1(CN1)C#N | N#CC(N)C1(C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 122.131 | 29.9351 | -1.29714 | 4 | 2 |
85,662 | 2.41833 | 1.32298 | 0.97268 | 4.6145 | 82.88 | -0.2357 | 0.0039 | 0.2396 | 1,265.8285 | 0.159113 | -382.094581 | -382.085342 | -382.084398 | -382.128734 | 34.076 | CC1NC(C#N)C(C)=C1 | CC1=CC(C)NC1C#N | false | CCC1CC(C)CC1C | C1=CCNC1 | 122.171 | 35.7557 | 0.81658 | 2 | 1 |
55,428 | 2.63514 | 1.48068 | 0.99238 | 2.5111 | 69.56 | -0.2324 | -0.0341 | 0.1983 | 1,153.3575 | 0.136926 | -455.199274 | -455.19097 | -455.190025 | -455.232624 | 31.311 | NC(=O)C1NCCC1=O | NC(=O)C1NCCC1=O | true | CC(C)C1CCCC1C | O=C1CCNC1 | 128.131 | 30.6091 | -1.5973 | 3 | 2 |
41,524 | 3.41707 | 1.53598 | 1.1067 | 3.6341 | 81.71 | -0.2289 | -0.0243 | 0.2046 | 1,089.1205 | 0.15123 | -401.98544 | -401.978278 | -401.977333 | -402.017092 | 28.14 | C1CC2=CCCOC2=N1 | C1=C2CCN=C2OCC1 | false | C1CCC2CCCC2C1 | C1=C2CCN=C2OCC1 | 123.155 | 35.571 | 1.1353 | 2 | 0 |
1,219 | 8.27247 | 1.23425 | 1.08846 | 3.7148 | 55.9 | -0.26 | -0.0304 | 0.2296 | 1,021.4169 | 0.110553 | -361.728546 | -361.72038 | -361.719436 | -361.76267 | 26.574 | CC(=N)OCC=O | CC(=N)OCC=O | true | CCCCC(C)C | 101.105 | 25.4167 | 0.19907 | 3 | 1 | |
68,661 | 2.36071 | 1.8099 | 1.46215 | 2.7658 | 80.36 | -0.2212 | -0.005 | 0.2162 | 1,000.5632 | 0.160091 | -385.912291 | -385.904428 | -385.903483 | -385.944186 | 31.262 | CC12CC(CC=C1)C2=O | CC12C=CCC(C1)C2=O | false | CC1C2CCCC1(C)C2 | O=C1C2C=CCC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
119,617 | 4.00228 | 0.9546 | 0.87243 | 2.3694 | 79.58 | -0.2487 | 0.0814 | 0.3301 | 1,407.8505 | 0.182745 | -424.20561 | -424.196673 | -424.195729 | -424.239744 | 33.126 | COCC12CC1COC2 | COCC12COCC1C2 | false | CCCC12CCCC1C2 | C1OCC2CC12 | 128.171 | 33.235 | 0.6693 | 2 | 0 |
49,532 | 2.72528 | 1.61811 | 1.20891 | 2.486 | 74.39 | -0.2409 | 0.0095 | 0.2504 | 1,032.8591 | 0.13639 | -417.917251 | -417.909767 | -417.908823 | -417.949287 | 28.999 | O=CN1C2CC1C21CN1 | O=CN1C2CC1C21CN1 | true | CCC1C2CC1C21CC1 | C1C2NC1C21CN1 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
99,788 | 1.95876 | 1.06476 | 0.97768 | 2.1757 | 86.49 | -0.2517 | 0.0333 | 0.285 | 1,410.8636 | 0.154717 | -385.827448 | -385.81626 | -385.815316 | -385.864796 | 39.309 | CC#CC(C)(CO)C#C | C#CC(C)(C#CC)CO | false | CCCC(C)(CC)CC | 122.167 | 37.4758 | 0.6415 | 1 | 1 | |
130,220 | 3.06756 | 1.45873 | 1.04957 | 0.7079 | 72.2 | -0.2001 | 0.0116 | 0.2117 | 1,106.0495 | 0.126955 | -430.215632 | -430.207598 | -430.206653 | -430.248573 | 29.786 | NC1=NNN=C1N1CC1 | Nc1n[nH]nc1N1CC1 | false | CC1CCCC1C1CC1 | c1n[nH]nc1N1CC1 | 125.135 | 33.0081 | -0.7931 | 4 | 2 |
8,771 | 4.49448 | 1.26995 | 1.17608 | 1.833 | 60.18 | -0.2708 | -0.0486 | 0.2222 | 1,008.2292 | 0.103693 | -419.637742 | -419.62924 | -419.628296 | -419.670886 | 30.361 | OC(C=O)C(O)C#C | C#CC(O)C(O)C=O | false | CCC(C)C(C)CC | 114.1 | 26.9106 | -1.4597 | 3 | 2 | |
105,904 | 2.22128 | 1.77607 | 1.2244 | 1.112 | 82.69 | -0.2115 | 0.0735 | 0.285 | 1,115.1921 | 0.182185 | -383.155737 | -383.147129 | -383.146185 | -383.188801 | 33.396 | CCC12N(C)C3C1NC23 | CCC12C3NC1C3N2C | false | CCC12C(C)C3C1CC32 | N1C2C3NC2C13 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
2,249 | 3.91645 | 3.01251 | 2.09088 | 3.5669 | 57.93 | -0.242 | 0.0113 | 0.2532 | 650.2804 | 0.113773 | -324.574476 | -324.568064 | -324.56712 | -324.604501 | 24.032 | CC12CC1NC2=O | CC12CC1NC2=O | true | CC1CC2CC12C | O=C1NC2CC12 | 97.117 | 24.6547 | -0.1052 | 1 | 1 |
132,166 | 3.36058 | 1.34059 | 0.95912 | 2.9086 | 64.77 | -0.2205 | -0.0348 | 0.1858 | 1,094.4237 | 0.08962 | -497.894133 | -497.886886 | -497.885941 | -497.925767 | 27.939 | NC1=COC(F)=CC1=O | Nc1coc(F)cc1=O | false | CC1CCC(C)C(C)C1 | O=c1ccocc1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
20,150 | 4.16923 | 2.34784 | 2.03165 | 1.8429 | 68.94 | -0.222 | 0.0773 | 0.2993 | 733.1402 | 0.144454 | -326.670078 | -326.664116 | -326.663172 | -326.699761 | 24.8 | CC1C2C3C2N2C3C12 | CC1C2C3C2N2C1C32 | false | CC1C2C3C2C2C1C32 | C1C2C3C2N2C1C32 | 107.156 | 29.347 | 0.3171 | 1 | 0 |
102,219 | 2.091 | 0.91959 | 0.70573 | 3.9964 | 86.12 | -0.2424 | 0.0274 | 0.2698 | 1,672.625 | 0.168559 | -403.152463 | -403.141506 | -403.140562 | -403.190861 | 37.013 | CCN(CC#CC)C=O | CC#CCN(C=O)CC | false | CCCCC(CC)CC | 125.171 | 36.761 | 0.488 | 1 | 0 | |
23,235 | 2.37985 | 1.5349 | 1.09366 | 1.9954 | 75.92 | -0.2384 | -0.01 | 0.2285 | 1,136.3887 | 0.146815 | -439.00032 | -438.991775 | -438.990831 | -439.033859 | 31.789 | CC1C2COC2C1=NO | CC1C(=NO)C2OCC12 | false | CCC1C(C)C2CCC12 | N=C1CC2COC12 | 127.143 | 31.6155 | 0.4813 | 3 | 1 |
103,945 | 3.08231 | 1.06519 | 0.95107 | 1.3815 | 86.19 | -0.2478 | 0.0701 | 0.3178 | 1,371.9072 | 0.204148 | -388.272298 | -388.262569 | -388.261625 | -388.306637 | 37.844 | CCC1(O)CC2(CC2)C1 | CCC1(O)CC2(CC2)C1 | true | CCC1(C)CC2(CC2)C1 | C1CC2(C1)CC2 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
128,768 | 3.2072 | 1.05048 | 0.80752 | 3.5067 | 76.45 | -0.1924 | 0.0285 | 0.221 | 1,404.6732 | 0.148651 | -435.264566 | -435.255175 | -435.254231 | -435.299791 | 33.017 | COCC1=C(N)C=NN1 | COCc1[nH]ncc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 127.147 | 33.7131 | 0.1383 | 3 | 2 |
58,490 | 2.24315 | 1.26598 | 1.07283 | 1.4167 | 78.31 | -0.2587 | 0.0206 | 0.2792 | 1,236.8682 | 0.154918 | -422.973274 | -422.963063 | -422.962119 | -423.008064 | 37.806 | CC(O)C1(C)OC1C#C | C#CC1OC1(C)C(C)O | false | CCC1CC1(C)C(C)C | C1CO1 | 126.155 | 33.7918 | 0.1579 | 2 | 1 |
18,269 | 4.28977 | 1.67423 | 1.38113 | 1.2693 | 68.01 | -0.2554 | 0.0896 | 0.345 | 939.1637 | 0.154653 | -384.925792 | -384.918292 | -384.917348 | -384.957739 | 28.008 | COC1OCC2CC12 | COC1OCC2CC21 | false | CCC1CCC2CC12 | C1OCC2CC12 | 114.144 | 28.346 | 0.6252 | 2 | 0 |
46,713 | 2.95416 | 1.68724 | 1.26282 | 3.153 | 79.48 | -0.231 | -0.0113 | 0.2197 | 1,020.8026 | 0.162368 | -385.877914 | -385.871067 | -385.870123 | -385.909171 | 28.097 | O=C1CCC2C3CC2C13 | O=C1CCC2C3CC2C13 | true | CC1CCC2C3CC2C13 | O=C1CCC2C3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
64,304 | 2.37575 | 1.54811 | 1.18321 | 2.8121 | 79.96 | -0.2452 | -0.0647 | 0.1805 | 1,111.1823 | 0.157007 | -423.054677 | -423.04547 | -423.044525 | -423.088581 | 33.981 | CC1(C)OCC=C1C=O | CC1(C)OCC=C1C=O | true | CCC1CCCC1(C)C | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
84,162 | 2.77002 | 1.30885 | 0.9426 | 3.8133 | 82.93 | -0.2366 | 0.0169 | 0.2535 | 1,278.1807 | 0.171587 | -403.209171 | -403.199939 | -403.198995 | -403.243556 | 34.184 | CC1C=C(C)CNC1=O | CC1=CC(C)C(=O)NC1 | false | CC1CCC(C)C(C)C1 | O=C1CC=CCN1 | 125.171 | 35.9307 | 0.6986 | 1 | 1 |
71,724 | 2.58017 | 2.02138 | 1.49066 | 1.2113 | 77.7 | -0.2111 | 0.0727 | 0.2837 | 946.2995 | 0.159806 | -385.846844 | -385.839365 | -385.838421 | -385.878051 | 31.12 | CC12C3C4CC1(O)C2C34 | CC12C3C4CC1(O)C2C43 | false | CC12CC3C4C3C1(C)C42 | C1C2C3C2C2C1C32 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
108,391 | 2.41768 | 1.42574 | 1.13304 | 3.4961 | 76.87 | -0.2592 | 0.0311 | 0.2903 | 1,139.3172 | 0.14715 | -401.924494 | -401.915793 | -401.914849 | -401.958086 | 32.007 | COC12CCC1C2C#N | COC12CCC1C2C#N | true | CCC1C2CCC12CC | C1CC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
85,442 | 2.59321 | 1.45585 | 1.08672 | 4.1356 | 72.16 | -0.2437 | 0.0306 | 0.2743 | 1,131.2576 | 0.147595 | -439.115186 | -439.10682 | -439.105875 | -439.148417 | 31.791 | CC1NC(=O)CC11CO1 | CC1NC(=O)CC12CO2 | false | CC1CC(C)C2(CC2)C1 | O=C1CC2(CN1)CO2 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
14,218 | 4.55111 | 1.89677 | 1.68981 | 4.3152 | 64.84 | -0.2463 | 0.0042 | 0.2505 | 797.2551 | 0.118932 | -362.628118 | -362.621515 | -362.620571 | -362.658623 | 25.61 | CC12CC3C1N2C3=O | CC12CC3C(=O)N1C32 | false | CC1C2CC3(C)C1C23 | O=C1C2CC3C2N13 | 109.128 | 27.146 | -0.0106 | 1 | 0 |
70,599 | 2.03388 | 1.83346 | 1.43744 | 1.4586 | 84.47 | -0.2432 | 0.0803 | 0.3236 | 1,084.8448 | 0.205023 | -388.301898 | -388.292648 | -388.291704 | -388.334746 | 37.006 | CC12CC1COC2(C)C | CC1(C)OCC2CC21C | false | CC1(C)CCC2CC21C | C1OCC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
38,558 | 3.49772 | 2.00285 | 1.68596 | 0.2668 | 82.46 | -0.2103 | 0.0125 | 0.2228 | 862.2621 | 0.163161 | -348.691317 | -348.685512 | -348.684568 | -348.720883 | 26.592 | C1C2CC3C4C=CC13C24 | C1=CC23CC4CC2C1C43 | false | C1CC23CC4CC2C1C43 | C1=CC23CC4CC2C1C43 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
106,915 | 4.19916 | 1.12913 | 1.00417 | 4.7974 | 71.36 | -0.2343 | -0.0566 | 0.1777 | 1,161.5403 | 0.124439 | -437.870997 | -437.863006 | -437.862062 | -437.903735 | 29.989 | OCC12NC1C(=O)C=C2 | O=C1C=CC2(CO)NC12 | false | CCC12CCC(C)C1C2 | O=C1C=CC2NC12 | 125.127 | 30.8875 | -1.1718 | 3 | 2 |
94,758 | 4.22543 | 1.16554 | 1.02867 | 2.0082 | 76.01 | -0.2577 | 0.0167 | 0.2745 | 1,174.158 | 0.134203 | -421.778171 | -421.769832 | -421.768888 | -421.810899 | 31.725 | CC1OCC2(OC12)C#C | C#CC12COC(C)C1O2 | false | CCC12CCC(C)C1C2 | C1OCC2OC12 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
125,524 | 5.39821 | 1.00062 | 0.91017 | 0.215 | 80.92 | -0.2339 | 0.0041 | 0.238 | 1,322.1463 | 0.149013 | -398.12845 | -398.120127 | -398.119183 | -398.162706 | 30.23 | CC1=NN(N=C1)C1CC1 | Cc1cnn(C2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1cnn(C2CC2)n1 | 123.159 | 33.03 | 0.92142 | 3 | 0 |
1,216 | 7.59637 | 1.3251 | 1.21334 | 4.1819 | 52.05 | -0.2712 | 0.0164 | 0.2877 | 916.4423 | 0.090585 | -356.743821 | -356.736361 | -356.735416 | -356.77621 | 25.53 | NC(=O)NCC#N | N#CCNC(N)=O | false | CCCCC(C)C | 99.093 | 23.1991 | -0.82172 | 2 | 2 | |
124,335 | 2.93262 | 1.58436 | 1.03531 | 5.8493 | 60.88 | -0.2787 | -0.0565 | 0.2222 | 1,053.5583 | 0.088199 | -489.919645 | -489.911877 | -489.910932 | -489.952682 | 27.459 | CC(=O)N1C=NOC1=O | CC(=O)n1cnoc1=O | false | CC(C)C1CCCC1C | O=c1[nH]cno1 | 128.087 | 27.0635 | -0.5036 | 5 | 0 |
41,514 | 3.11422 | 2.00515 | 1.49752 | 3.7983 | 71.18 | -0.2469 | 0.0049 | 0.2518 | 887.4895 | 0.140009 | -417.971888 | -417.965612 | -417.964668 | -418.002314 | 25.887 | C1OC2=NCCC3C1N23 | C1CC2C3COC(=N1)N23 | false | C1CC2CCC3C(C1)C23 | C1CC2C3COC(=N1)N23 | 124.143 | 32.286 | -0.1709 | 3 | 0 |
56,440 | 2.1988 | 1.39481 | 1.06654 | 4.7157 | 69.8 | -0.2733 | -0.0554 | 0.2178 | 1,168.6915 | 0.12195 | -437.886597 | -437.877371 | -437.876427 | -437.921563 | 32.002 | CC(C#N)C(=O)C1CO1 | CC(C#N)C(=O)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
22,954 | 2.6183 | 1.04774 | 0.78243 | 4.0523 | 71.25 | -0.263 | -0.0219 | 0.2411 | 1,393.7954 | 0.122014 | -474.983798 | -474.974781 | -474.973837 | -475.019415 | 31.379 | ON=C1CCC1OC=O | O=COC1CCC1=NO | false | CCCC1CCC1CC | N=C1CCC1 | 129.115 | 29.3925 | 0.152 | 4 | 1 |
92,603 | 2.07493 | 1.76357 | 1.54373 | 2.1012 | 70.35 | -0.2501 | 0.0566 | 0.3067 | 1,003.0288 | 0.158909 | -460.148361 | -460.139993 | -460.139049 | -460.180961 | 32.233 | CC1OC2COCC12O | CC1OC2COCC12O | true | CC1CC2CCCC12C | C1OCC2OCC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
116,313 | 2.75804 | 1.20032 | 0.93149 | 0.1519 | 91.98 | -0.2578 | 0.0804 | 0.3382 | 1,381.545 | 0.231557 | -352.369416 | -352.360357 | -352.359413 | -352.403059 | 35.981 | CCC1CCCC2CC12 | CCC1CCCC2CC12 | true | CCC1CCCC2CC12 | C1CCC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
61,750 | 2.48275 | 1.03628 | 0.76429 | 2.1372 | 66.32 | -0.2675 | -0.1136 | 0.1539 | 1,373.7283 | 0.097094 | -473.838879 | -473.829364 | -473.828419 | -473.874922 | 31.739 | OC(CC=O)C(=O)C#N | N#CC(=O)C(O)CC=O | false | CCCC(C)C(C)CC | 127.099 | 27.3078 | -0.97102 | 4 | 1 | |
53,194 | 3.20416 | 1.08659 | 1.00947 | 0.7353 | 77.37 | -0.2258 | 0.0483 | 0.2741 | 1,259.5036 | 0.135187 | -421.771564 | -421.762861 | -421.761916 | -421.806427 | 30.665 | CC#CC1C2OCOC12 | CC#CC1C2OCOC12 | true | CCCC1C2CCCC12 | C1OC2CC2O1 | 124.139 | 31.553 | 0.381 | 2 | 0 |
4,558 | 4.01304 | 1.79323 | 1.2518 | 4.0476 | 66.39 | -0.1685 | 0.0514 | 0.2199 | 933.3599 | 0.119203 | -395.99803 | -395.989864 | -395.98892 | -396.030976 | 29.173 | CN1C=C(N)OC1=N | Cn1cc(N)oc1=N | false | CC1CC(C)C(C)C1 | N=c1[nH]cco1 | 113.12 | 27.9461 | -0.32023 | 4 | 2 |
90,106 | 2.80181 | 1.50106 | 1.33525 | 1.3159 | 77.01 | -0.2316 | 0.0632 | 0.2948 | 1,035.9908 | 0.159149 | -422.893827 | -422.885918 | -422.884973 | -422.925615 | 32.126 | OC1CC23CC(C2O)C13 | OC1CC23CC(C2O)C13 | true | CC1CC23CC(C2C)C13 | C1CC23CC(C2)C13 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
127,408 | 2.97203 | 1.70097 | 1.11609 | 1.844 | 79.37 | -0.183 | 0.0313 | 0.2143 | 1,072.164 | 0.151123 | -398.143999 | -398.136213 | -398.135269 | -398.176094 | 29.72 | CN1CCC2=CNN=C12 | CN1CCc2c[nH]nc21 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCN2 | 123.159 | 35.5617 | 0.402 | 2 | 1 |
51,800 | 3.69631 | 1.01965 | 0.91412 | 3.7021 | 80.21 | -0.2434 | 0.0355 | 0.279 | 1,322.123 | 0.173381 | -403.179707 | -403.171423 | -403.170479 | -403.213685 | 31.616 | O=CNC1CCC2CC12 | O=CNC1CCC2CC21 | false | CCCC1CCC2CC12 | C1CC2CC2C1 | 125.171 | 33.8187 | 0.5309 | 1 | 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 | |
53,191 | 2.97545 | 1.10007 | 1.01924 | 1.8459 | 87.77 | -0.2154 | 0.0406 | 0.2561 | 1,302.8671 | 0.171783 | -365.976087 | -365.967041 | -365.966097 | -366.012457 | 32.843 | CC#CC1C2CCCN12 | CC#CC1C2CCCN12 | true | CCCC1C2CCCC12 | C1CC2CN2C1 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
64,532 | 4.42976 | 1.27644 | 1.12808 | 1.0088 | 66.05 | -0.2447 | -0.0474 | 0.1973 | 1,033.9783 | 0.110892 | -457.667592 | -457.660477 | -457.659533 | -457.699137 | 27.894 | OC1(C=O)C2C3OC2C13 | O=CC1(O)C2C3OC2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3OC2C13 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
97,744 | 5.85414 | 0.68343 | 0.6647 | 1.7336 | 91.39 | -0.2248 | 0.0335 | 0.2583 | 1,780.3579 | 0.171338 | -365.906389 | -365.897543 | -365.896599 | -365.941586 | 32.646 | CCC#CC1C2CN1C2 | CCC#CC1C2CN1C2 | true | CCCCC1C2CC1C2 | C1C2CN1C2 | 121.183 | 36.918 | 0.7138 | 1 | 0 |
100,772 | 2.23997 | 1.07599 | 0.77939 | 1.3576 | 89.01 | -0.258 | 0.0807 | 0.3387 | 1,551.0563 | 0.22739 | -389.477352 | -389.466389 | -389.465445 | -389.513362 | 40.845 | CC(CO)C(C)C1CC1 | CC(CO)C(C)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
43,791 | 2.4702 | 1.69263 | 1.18822 | 1.517 | 75.22 | -0.2484 | 0.012 | 0.2604 | 1,060.1357 | 0.136087 | -417.95819 | -417.950329 | -417.949384 | -417.99053 | 30.365 | N=C1OC2(CC2)C11CN1 | N=C1OC2(CC2)C12CN2 | false | CC1CC2(CC2)C12CC2 | N=C1OC2(CC2)C12CN2 | 124.143 | 31.5104 | -0.13153 | 3 | 2 |
89,985 | 2.64936 | 1.25809 | 1.11719 | 2.068 | 84.68 | -0.2404 | 0.063 | 0.3033 | 1,239.0502 | 0.205279 | -388.263546 | -388.254145 | -388.253201 | -388.297927 | 35.669 | CC1CC2(COC2)C1C | CC1CC2(COC2)C1C | true | CC1CC2(CCC2)C1C | C1CC2(C1)COC2 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
49,873 | 2.30748 | 1.67848 | 1.08108 | 1.7365 | 62.31 | -0.2697 | -0.0549 | 0.2147 | 1,048.0043 | 0.089171 | -489.940984 | -489.933329 | -489.932385 | -489.973989 | 27.301 | N=C1NC(=O)C(O1)C=O | N=C1NC(=O)C(C=O)O1 | false | CCC1CC(C)CC1C | N=C1NC(=O)CO1 | 128.087 | 26.8064 | -1.36493 | 4 | 2 |
131,964 | 4.79525 | 1.1058 | 0.90375 | 6.7849 | 65.49 | -0.2934 | -0.0837 | 0.2097 | 1,192.7068 | 0.089311 | -485.975157 | -485.967476 | -485.966532 | -486.008516 | 26.338 | CN1C=C(N=N1)N(=O)=O | Cn1cc([N+](=O)[O-])nn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]nn1 | 128.091 | 27.6574 | -0.2767 | 5 | 0 |
17,768 | 5.72361 | 1.24388 | 1.2022 | 3.1578 | 69.33 | -0.2468 | 0.0293 | 0.2761 | 1,013.4221 | 0.132444 | -342.713061 | -342.706247 | -342.705303 | -342.744747 | 25.675 | N#CCC1C2CN1C2 | N#CCC1C2CN1C2 | true | CCCC1C2CC1C2 | C1C2CN1C2 | 108.144 | 29.081 | 0.21408 | 2 | 0 |
9,375 | 3.42467 | 1.13099 | 0.88833 | 2.276 | 71.07 | -0.2602 | 0.0311 | 0.2914 | 1,290.2422 | 0.150637 | -384.889731 | -384.880181 | -384.879237 | -384.924827 | 33.85 | CC(OCCO)C#C | C#CC(C)OCCO | false | CCCCC(C)CC | 114.144 | 31.3328 | 0.017 | 2 | 1 | |
123,768 | 4.72898 | 1.11881 | 1.00793 | 1.0673 | 65.7 | -0.2584 | -0.0321 | 0.2263 | 1,153.0255 | 0.114132 | -453.917306 | -453.910002 | -453.909058 | -453.950879 | 25.712 | C1CC(O1)C1=NOC=N1 | c1nc(C2CCO2)no1 | false | C1CCC(C2CCC2)C1 | c1nc(C2CCO2)no1 | 126.115 | 27.608 | 0.531 | 4 | 0 |
85,400 | 1.77776 | 1.6759 | 0.91521 | 3.306 | 78.9 | -0.2424 | -0.0173 | 0.2252 | 1,275.1386 | 0.158485 | -423.064839 | -423.05588 | -423.054936 | -423.098641 | 33.77 | CC1=CC(O)CC(=O)C1 | CC1=CC(O)CC(=O)C1 | true | CC1CC(C)CC(C)C1 | O=C1CC=CCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
36,047 | 4.06894 | 1.04284 | 0.92764 | 3.3481 | 71.82 | -0.2608 | 0.0241 | 0.2849 | 1,249.1735 | 0.13577 | -417.967709 | -417.95913 | -417.958186 | -418.001579 | 31.175 | N#CCC1(CO1)C1CN1 | N#CCC1(C2CN2)CO1 | false | CCCC1(C2CC2)CC1 | C1NC1C1CO1 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
57,949 | 3.27088 | 0.97324 | 0.78456 | 6.3699 | 76.32 | -0.2396 | 0.0013 | 0.2409 | 1,480.4053 | 0.156543 | -456.406083 | -456.39509 | -456.394146 | -456.443842 | 36.738 | CN(C)C(=O)NC(C)=O | CC(=O)NC(=O)N(C)C | false | CC(C)CC(C)C(C)C | 130.147 | 32.8997 | -0.1959 | 2 | 1 | |
5,417 | 5.53177 | 1.59486 | 1.24752 | 1.9165 | 60.55 | -0.2658 | -0.0491 | 0.2167 | 898.5104 | 0.09733 | -394.817185 | -394.81031 | -394.809366 | -394.848992 | 23.938 | OCC1=NC=NC=N1 | OCc1ncncn1 | false | CCC1CCCCC1 | c1ncncn1 | 111.104 | 25.7498 | -0.6361 | 4 | 1 |
41,048 | 3.2944 | 2.1109 | 1.89648 | 1.7089 | 73.45 | -0.2207 | 0.0638 | 0.2845 | 804.4094 | 0.137563 | -384.55839 | -384.552457 | -384.551513 | -384.588225 | 25.918 | C1CC23C4C5C4C12OC35 | C1CC23C4OC12C1C4C13 | false | C1CC23C4CC12C1C4C13 | C1CC23C4OC12C1C4C13 | 120.151 | 29.741 | 0.7936 | 1 | 0 |
81,458 | 2.274 | 1.98141 | 1.67177 | 0.5749 | 72.87 | -0.2444 | 0.0593 | 0.3037 | 932.4017 | 0.161046 | -422.992331 | -422.98508 | -422.984136 | -423.023642 | 29.464 | CC1C2CC3OC3C1O2 | CC1C2CC3OC3C1O2 | true | CC1C2CC3CC3C1C2 | C1C2CC3OC3C1O2 | 126.155 | 31.103 | 0.561 | 2 | 0 |
19,364 | 4.41951 | 1.66337 | 1.49476 | 3.2199 | 63.61 | -0.2471 | 0.0445 | 0.2917 | 888.5621 | 0.128516 | -383.645648 | -383.638442 | -383.637498 | -383.677172 | 27.459 | CCC12OC1C1OC21 | CCC12OC1C1OC12 | false | CCC12CC1C1CC12 | O1C2C1C1OC21 | 112.128 | 26.556 | 0.315 | 2 | 0 |
119,381 | 3.11504 | 1.04489 | 0.9109 | 1.6816 | 83.71 | -0.238 | 0.0835 | 0.3215 | 1,408.0587 | 0.193567 | -404.272093 | -404.262711 | -404.261766 | -404.306784 | 35.116 | CCOC12CN(C1)C2C | CCOC12CN(C1)C2C | true | CCCC12CC(C1)C2C | C1C2CN1C2 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
109,406 | 2.25895 | 1.39163 | 1.04466 | 3.3339 | 83.59 | -0.2322 | -0.0069 | 0.2252 | 1,258.034 | 0.181217 | -387.095542 | -387.086134 | -387.08519 | -387.129667 | 35.336 | CCC1C(=O)C2CC12C | CCC1C(=O)C2CC12C | true | CCC1C(C)C2CC12C | O=C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
11,584 | 6.79147 | 0.82891 | 0.77532 | 2.5515 | 66.63 | -0.261 | -0.0318 | 0.2292 | 1,387.6524 | 0.094066 | -398.570362 | -398.561984 | -398.56104 | -398.604801 | 28.163 | NC(=O)C#CC1CO1 | NC(=O)C#CC1CO1 | true | CC(C)CCC1CC1 | C1CO1 | 111.1 | 26.7104 | -1.1261 | 2 | 1 |
105,492 | 2.08447 | 1.7309 | 1.17548 | 4.3985 | 71.12 | -0.2307 | 0.0177 | 0.2484 | 1,102.7385 | 0.160744 | -456.342332 | -456.333626 | -456.332682 | -456.37556 | 32.817 | CNC1(C[NH2+]C1)C([O-])=O | CNC1(C(=O)[O-])C[NH2+]C1 | false | CCC1(C(C)C)CCC1 | C1C[NH2+]C1 | 130.147 | 28.4571 | -3.7285 | 3 | 2 |
23,344 | 4.11483 | 0.95567 | 0.89053 | 1.3003 | 74.7 | -0.2315 | 0.014 | 0.2456 | 1,328.7764 | 0.134833 | -454.995215 | -454.986619 | -454.985675 | -455.028847 | 31.536 | COC1C2NC1C2=NO | COC1C2NC1C2=NO | true | CCC1C2CC1C2CC | N=C1C2CC1N2 | 128.131 | 30.7302 | -0.8144 | 4 | 2 |
54,939 | 4.88969 | 0.84825 | 0.7798 | 1.8876 | 66.04 | -0.2464 | -0.0449 | 0.2015 | 1,401.4143 | 0.122671 | -475.042163 | -475.033133 | -475.032189 | -475.07746 | 31.525 | NC(=O)C1CC(O1)C=O | NC(=O)C1CC(C=O)O1 | false | CCC1CC(C(C)C)C1 | C1COC1 | 129.115 | 28.5364 | -1.1719 | 3 | 1 |
104,962 | 2.20844 | 1.59379 | 1.07392 | 2.4154 | 76.72 | -0.2517 | -0.0604 | 0.1913 | 1,141.1181 | 0.132326 | -421.776814 | -421.767361 | -421.766417 | -421.811227 | 34.288 | COC1(CC1)C(=O)C#C | C#CC(=O)C1(OC)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
95,227 | 3.11406 | 1.31331 | 1.03513 | 2.1009 | 83 | -0.2497 | 0.0055 | 0.2552 | 1,208.4487 | 0.183938 | -387.082596 | -387.074377 | -387.073433 | -387.114976 | 32.822 | CC1CCC2OC2C=C1 | CC1C=CC2OC2CC1 | false | CC1CCC2CC2CC1 | C1=CC2OC2CCC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
60,905 | 2.99512 | 1.30387 | 1.09089 | 1.5871 | 68.68 | -0.2411 | -0.0401 | 0.201 | 1,124.5602 | 0.134145 | -458.91968 | -458.911344 | -458.9104 | -458.953226 | 30.952 | OC(C=O)C12CC1CO2 | O=CC(O)C12CC1CO2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
102,593 | 2.25871 | 1.2094 | 0.94789 | 2.081 | 82.15 | -0.2472 | 0.07 | 0.3173 | 1,368.5719 | 0.205107 | -425.40066 | -425.390551 | -425.389606 | -425.436149 | 36.993 | COC(CO)C1CCC1 | COC(CO)C1CCC1 | true | CCC(CC)C1CCC1 | C1CCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
33,649 | 2.79565 | 1.48159 | 1.48139 | 0.7081 | 86.76 | -0.2389 | 0.0411 | 0.28 | 1,021.8005 | 0.160481 | -348.687552 | -348.680153 | -348.679209 | -348.719017 | 30.56 | C#CC12C3CC1CC2C3 | C#CC12C3CC1CC2C3 | true | CCC12C3CC1CC2C3 | C1C2CC3CC1C23 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
74,431 | 2.74186 | 1.51382 | 1.14063 | 1.5502 | 81.18 | -0.225 | 0.0261 | 0.2511 | 1,146.71 | 0.170934 | -403.166414 | -403.157724 | -403.15678 | -403.199351 | 33.416 | CC1=NC2(C)CC2CO1 | CC1=NC2(C)CC2CO1 | true | CC1CCC2CC2(C)C1 | C1=NC2CC2CO1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
48,727 | 3.54694 | 1.50165 | 1.33637 | 3.4067 | 76.09 | -0.2376 | -0.0236 | 0.214 | 988.2681 | 0.149547 | -401.889833 | -401.882919 | -401.881975 | -401.921034 | 28.21 | O=CC12CC1C1CN2C1 | O=CC12CC1C1CN2C1 | true | CCC12CC1C1CC2C1 | C1C2C3CN(C3)C12 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
107,969 | 2.69985 | 1.39282 | 1.34348 | 1.4429 | 79.37 | -0.24 | 0.0743 | 0.3142 | 1,098.7666 | 0.170202 | -403.06197 | -403.053424 | -403.052479 | -403.094899 | 33.283 | CCC12CC3N1CC23O | CCC12CC3N1CC32O | false | CCC12CC3C1CC32C | C1C2C3CN2C13 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
122,724 | 9.05067 | 0.39947 | 0.38714 | 5.6189 | 95.78 | -0.2813 | -0.0352 | 0.2461 | 2,720.5661 | 0.169487 | -366.017608 | -366.007021 | -366.006077 | -366.054809 | 36.432 | CCCCCC#CC#N | CCCCCC#CC#N | true | CCCCCCCCC | 121.183 | 37.531 | 2.09368 | 1 | 0 | |
114,325 | 2.24778 | 1.40419 | 1.24089 | 2.5522 | 79.01 | -0.2351 | 0.0745 | 0.3095 | 1,173.4599 | 0.181332 | -424.189715 | -424.1803 | -424.179356 | -424.22347 | 35.636 | COC1CC2C(O)C12C | COC1CC2C(O)C12C | true | CCC1CC2C(C)C12C | C1CC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
130,707 | 5.15021 | 1.10203 | 0.94822 | 3.9825 | 65.23 | -0.2291 | 0.0137 | 0.2429 | 1,171.4835 | 0.102159 | -470.010863 | -470.003365 | -470.002421 | -470.043525 | 27.092 | O=C1NN=C(O1)N1CC1 | O=c1[nH]nc(N2CC2)o1 | false | CC1CCC(C2CC2)C1 | O=c1[nH]nc(N2CC2)o1 | 127.103 | 29.3367 | -0.8171 | 4 | 1 |
48,761 | 3.02836 | 1.28258 | 1.04021 | 3.4902 | 73.71 | -0.2511 | -0.0298 | 0.2213 | 1,143.4256 | 0.135373 | -421.863556 | -421.855667 | -421.854723 | -421.896352 | 29.972 | O=CC12CC1CC(=O)C2 | O=CC12CC(=O)CC1C2 | false | CCC12CC(C)CC1C2 | O=C1CC2CC2C1 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
112,554 | 2.41314 | 1.12653 | 0.97986 | 1.9657 | 81.64 | -0.2503 | 0.0724 | 0.3227 | 1,345.9073 | 0.20329 | -425.41523 | -425.404677 | -425.403732 | -425.45012 | 39.924 | CC1C(CO)CC1(C)O | CC1C(CO)CC1(C)O | true | CCC1CC(C)(C)C1C | C1CCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
96,077 | 2.45859 | 1.58095 | 1.13735 | 1.1757 | 82.11 | -0.2165 | 0.0795 | 0.296 | 1,168.2046 | 0.194691 | -404.328108 | -404.319278 | -404.318334 | -404.361032 | 34.72 | CC1COCC2(C)CN12 | CC1COCC2(C)CN12 | true | CC1CCCC2(C)CC12 | C1CN2CC2CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
12,847 | 2.91198 | 2.36439 | 1.77329 | 1.5395 | 72.17 | -0.2421 | 0.0134 | 0.2555 | 819.8875 | 0.155223 | -347.807877 | -347.800927 | -347.799983 | -347.83858 | 28.162 | OC12CCC1CC=C2 | OC12C=CCC1CC2 | false | CC12CCCC1CC2 | C1=CC2CCC2C1 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
52,257 | 4.53542 | 0.82248 | 0.79227 | 3.8696 | 69.19 | -0.2677 | 0.0081 | 0.2758 | 1,428.1441 | 0.134808 | -458.937655 | -458.929302 | -458.928358 | -458.972162 | 29.791 | O=COCC1CC2OC12 | O=COCC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
6,010 | 2.70861 | 1.81682 | 1.55233 | 5.1318 | 58.21 | -0.2618 | -0.0014 | 0.2604 | 875.8814 | 0.105176 | -415.900949 | -415.892159 | -415.891215 | -415.934147 | 31.408 | CC(O)(C#N)C(N)=O | CC(O)(C#N)C(N)=O | true | CCC(C)(C)C(C)C | 114.104 | 25.4312 | -1.25372 | 3 | 2 | |
122,214 | 2.51873 | 0.79557 | 0.68283 | 1.2768 | 89.83 | -0.2599 | 0.0729 | 0.3328 | 1,803.2993 | 0.227331 | -389.482438 | -389.471312 | -389.470368 | -389.519713 | 40.488 | CCCCC1(CO)CC1 | CCCCC1(CO)CC1 | true | CCCCC1(CC)CC1 | C1CC1 | 128.215 | 38.2778 | 1.9491 | 1 | 1 |
71,002 | 2.99858 | 1.5669 | 1.40303 | 1.6997 | 83.28 | -0.2286 | 0.0646 | 0.2931 | 1,042.2032 | 0.183134 | -386.997281 | -386.989593 | -386.988649 | -387.028676 | 32.362 | CC12CCC3(CCC13)O2 | CC12CCC3(CCC13)O2 | true | CC12CCC3(CCC13)C2 | C1CC23CCC2C1O3 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
81,469 | 2.37168 | 1.98747 | 1.69 | 3.0585 | 70.32 | -0.2169 | 0.0534 | 0.2703 | 899.9612 | 0.149824 | -439.02498 | -439.01785 | -439.016905 | -439.056134 | 28.969 | OC1C2CN3CC3C1O2 | OC1C2CN3CC3C1O2 | true | CC1C2CC3CC3C1C2 | C1C2CN3CC3C1O2 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
116,695 | 5.14334 | 0.80141 | 0.77459 | 3.1871 | 80.85 | -0.229 | 0.0124 | 0.2413 | 1,521.9443 | 0.159305 | -419.118694 | -419.109971 | -419.109026 | -419.153487 | 31.4 | COC=NC1C2CC1N2 | COC=NC1C2CC1N2 | true | CCCCC1C2CC1C2 | C1C2CC1N2 | 126.159 | 34.6177 | -0.2262 | 3 | 1 |
112,107 | 2.957 | 1.40983 | 1.00539 | 3.839 | 71.15 | -0.2451 | -0.0075 | 0.2376 | 1,162.7057 | 0.135245 | -458.983019 | -458.974497 | -458.973553 | -459.016915 | 30.744 | COC1C=CCOC1=O | COC1C=CCOC1=O | true | CCC1CCCCC1C | O=C1CC=CCO1 | 128.127 | 30.896 | 0.1144 | 3 | 0 |
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