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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
95,172 | 2.54352 | 1.38305 | 1.04224 | 2.5315 | 77.65 | -0.2414 | 0.0705 | 0.3119 | 1,198.3698 | 0.183298 | -424.224038 | -424.215395 | -424.214451 | -424.256796 | 34.731 | OC1CCC2CC2(O)C1 | OC1CCC2CC2(O)C1 | true | CC1CCC2CC2(C)C1 | C1CCC2CC2C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
78,879 | 2.59023 | 2.11732 | 1.47235 | 1.8071 | 72.78 | -0.2274 | 0.0638 | 0.2912 | 921.0494 | 0.148577 | -401.887485 | -401.880179 | -401.879234 | -401.918747 | 29.698 | CC12C3C4C(C1O)N4C23 | CC12C(O)C3C4C1C2N34 | false | CC1C2C3C2C2C3C12C | C1C2C3C2N2C1C32 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
29,098 | 3.15055 | 1.42742 | 0.98491 | 6.0652 | 74.5 | -0.1895 | -0.0227 | 0.1668 | 1,120.9573 | 0.115607 | -450.179955 | -450.172025 | -450.17108 | -450.212216 | 30.581 | NC1=CNC(=O)C(=N)N1 | N=c1[nH]c(N)c[nH]c1=O | false | CC1CCC(C)C(C)C1 | N=c1[nH]cc[nH]c1=O | 126.119 | 31.6805 | -1.23533 | 3 | 4 |
126,540 | 3.29039 | 0.99504 | 0.80958 | 2.0706 | 74.16 | -0.2527 | 0.0006 | 0.2533 | 1,422.0273 | 0.147551 | -439.09168 | -439.08283 | -439.081886 | -439.126101 | 32.246 | CCCC1=CON=C1O | CCCc1conc1O | false | CCCC1CCCC1C | c1cnoc1 | 127.143 | 32.1628 | 1.3327 | 3 | 1 |
17,454 | 3.51299 | 2.16417 | 1.70996 | 1.7717 | 67.82 | -0.2308 | 0.0689 | 0.2996 | 809.9354 | 0.141899 | -363.786132 | -363.77881 | -363.777866 | -363.817177 | 28.599 | CN1C2C3CC3(O)C12 | CN1C2C3CC3(O)C21 | false | CC1C2C3CC3(C)C12 | C1C2C1C1NC21 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
31,795 | 4.83372 | 0.97469 | 0.81938 | 0.7144 | 83.01 | -0.2378 | -0.0172 | 0.2207 | 1,391.2541 | 0.148296 | -402.010931 | -402.00204 | -402.001095 | -402.045561 | 31.912 | CC1=CN=C(CO)C=C1 | Cc1ccc(CO)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 123.155 | 34.8968 | 0.88232 | 2 | 1 |
22,986 | 2.50411 | 1.16865 | 0.96802 | 2.9681 | 73.15 | -0.2312 | -0.021 | 0.2103 | 1,257.8364 | 0.133619 | -455.08792 | -455.078511 | -455.077567 | -455.123223 | 33.344 | CC(=O)C1NCC1=NO | CC(=O)C1NCC1=NO | true | CCC1CCC1C(C)C | N=C1CNC1 | 128.131 | 31.6932 | -0.6226 | 4 | 2 |
111,858 | 2.22633 | 1.51109 | 1.19161 | 1.0809 | 78.32 | -0.2328 | 0.0773 | 0.31 | 1,159.2045 | 0.182534 | -424.210529 | -424.201447 | -424.200502 | -424.244054 | 34.577 | COC1C2CCCC12O | COC1C2CCCC21O | false | CCC1C2CCCC12C | C1CC2CC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
22,964 | 3.62334 | 0.80998 | 0.69574 | 1.9564 | 73.78 | -0.249 | -0.0061 | 0.2429 | 1,605.8864 | 0.144755 | -476.135489 | -476.125802 | -476.124858 | -476.171042 | 33.653 | COCC1OCC1=NO | COCC1OCC1=NO | true | CCCC1CCC1CC | N=C1COC1 | 131.131 | 30.8375 | -0.1382 | 4 | 1 |
120,545 | 3.03907 | 0.758 | 0.67316 | 0.871 | 82.96 | -0.2425 | 0.0804 | 0.3228 | 1,770.1788 | 0.204434 | -425.414393 | -425.403941 | -425.402997 | -425.450939 | 37.569 | CCC1CC(CCO)O1 | CCC1CC(CCO)O1 | true | CCCC1CC(CC)C1 | C1COC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
120,904 | 3.09731 | 0.8895 | 0.80052 | 1.3908 | 85.88 | -0.2478 | 0.0815 | 0.3293 | 1,534.8608 | 0.205584 | -388.254253 | -388.24453 | -388.243586 | -388.289207 | 36.563 | CC1C2CC(CCO)C12 | CC1C2CC(CCO)C12 | true | CCCC1CC2C(C)C12 | C1CC2CC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
8,641 | 2.1912 | 1.88158 | 1.63118 | 0.8214 | 72.48 | -0.2651 | 0.0134 | 0.2785 | 938.2144 | 0.125614 | -346.517391 | -346.50802 | -346.507076 | -346.550701 | 34.087 | COC(C)(C#C)C#C | C#CC(C)(C#C)OC | false | CCC(C)(CC)CC | 108.14 | 33.08 | 0.6579 | 1 | 0 | |
4,497 | 3.70821 | 1.73326 | 1.19579 | 0.8152 | 66.09 | -0.1738 | 0.0369 | 0.2107 | 971.568 | 0.118104 | -399.823894 | -399.815554 | -399.814609 | -399.856472 | 30.002 | CC1=CC(O)=C(N)O1 | Cc1cc(O)c(N)o1 | false | CC1CC(C)C(C)C1 | c1ccoc1 | 113.116 | 29.5222 | 0.87582 | 3 | 2 |
124,386 | 5.13776 | 1.04014 | 0.86967 | 3.953 | 61.22 | -0.2931 | -0.0525 | 0.2406 | 1,232.9653 | 0.087674 | -489.867879 | -489.859984 | -489.85904 | -489.90203 | 27.053 | CC(=O)OC1=NON=C1 | CC(=O)Oc1cnon1 | false | CC(C)CC1CCCC1 | c1cnon1 | 128.087 | 25.607 | -0.0051 | 5 | 0 |
73,896 | 2.60227 | 1.15341 | 0.88188 | 1.8897 | 84.82 | -0.2261 | 0.0169 | 0.243 | 1,347.3107 | 0.157242 | -385.865219 | -385.855642 | -385.854698 | -385.900377 | 34.383 | CC1=C(CC#C)COC1 | C#CCC1=C(C)COC1 | false | CCCC1CCCC1C | C1=CCOC1 | 122.167 | 36.969 | 1.3564 | 1 | 0 |
114,298 | 2.29691 | 1.38676 | 1.04901 | 0.7973 | 81.22 | -0.2437 | 0.0455 | 0.2892 | 1,196.1504 | 0.158336 | -385.816219 | -385.807297 | -385.806353 | -385.849842 | 33.957 | OCC1CC2C(C#C)C12 | C#CC1C2CC(CO)C12 | false | CCC1CC2C(CC)C12 | C1CC2CC12 | 122.167 | 34.4958 | 0.494 | 1 | 1 |
87,301 | 2.17482 | 1.32111 | 0.95473 | 4.8518 | 79.87 | -0.2551 | 0.0185 | 0.2736 | 1,259.8886 | 0.133924 | -380.828205 | -380.818679 | -380.817735 | -380.862873 | 34.462 | CC1NC1(CC#N)C#C | C#CC1(CC#N)NC1C | false | CCCC1(CC)CC1C | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
69,846 | 2.21267 | 2.04805 | 1.50141 | 1.2385 | 81.24 | -0.2392 | 0.074 | 0.3132 | 991.2154 | 0.183698 | -387.057218 | -387.049362 | -387.048418 | -387.088702 | 33.119 | CC12CC1C1CC2(O)C1 | CC12CC1C1CC2(O)C1 | true | CC12CC(C1)C1CC12C | C1C2CC1C1CC21 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
43,813 | 2.1188 | 1.68356 | 1.05161 | 6.0149 | 70.89 | -0.2652 | -0.0541 | 0.2111 | 1,104.577 | 0.111684 | -416.789938 | -416.781808 | -416.780864 | -416.82404 | 29.588 | O=C1CC2(CN2)C1C#N | N#CC1C(=O)CC12CN2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CN2)C1 | 122.127 | 29.4607 | -0.55902 | 3 | 1 |
36,110 | 3.72198 | 1.12874 | 1.03285 | 2.7515 | 75.66 | -0.2372 | 0.0233 | 0.2606 | 1,173.6743 | 0.136361 | -380.792937 | -380.785239 | -380.784295 | -380.825644 | 29.644 | N#CCC12CC1N1CC21 | N#CCC12CC1N1CC12 | false | CCCC12CC1C1CC12 | C1C2C1N1CC21 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
23,292 | 2.61913 | 1.38538 | 1.1824 | 1.5024 | 75.01 | -0.2488 | 0.0089 | 0.2577 | 1,117.6833 | 0.147587 | -439.01201 | -439.003886 | -439.002942 | -439.044603 | 31.443 | CC1CC2OC1C2=NO | CC1CC2OC1C2=NO | true | CCC1C2CC(C)C1C2 | N=C1C2CCC1O2 | 127.143 | 31.6635 | 0.6238 | 3 | 1 |
89,384 | 2.53679 | 1.51918 | 1.18388 | 1.1838 | 78.86 | -0.2337 | 0.0842 | 0.3179 | 1,157.0081 | 0.1801 | -424.229383 | -424.220022 | -424.219078 | -424.262843 | 35.947 | CC1OC2(C)CC2(C)O1 | CC1OC2(C)CC2(C)O1 | true | CC1CC2(C)CC2(C)C1 | C1OC2CC2O1 | 128.171 | 33.059 | 1.3003 | 2 | 0 |
4,160 | 2.90128 | 1.65838 | 1.11245 | 0.7256 | 69.13 | -0.2451 | -0.0014 | 0.2436 | 1,060.4499 | 0.140379 | -400.93151 | -400.922959 | -400.922015 | -400.964951 | 30.55 | COC1CCC1=NO | COC1CCC1=NO | true | CCC1CCC1CC | N=C1CCC1 | 115.132 | 29.2525 | 0.6254 | 3 | 1 |
70,040 | 4.32906 | 1.07909 | 0.94884 | 4.2369 | 77.38 | -0.2652 | -0.0582 | 0.207 | 1,216.8215 | 0.124145 | -400.763414 | -400.755516 | -400.754572 | -400.795779 | 29.926 | CC12CC(=CC1O2)C#N | CC12CC(C#N)=CC1O2 | false | CCC1CC2CC2(C)C1 | C1=CC2OC2C1 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
120,963 | 3.40698 | 1.04954 | 1.02035 | 0.4986 | 78.53 | -0.2385 | 0.0901 | 0.3286 | 1,312.3168 | 0.182909 | -424.220003 | -424.211319 | -424.210375 | -424.253883 | 33.009 | CCOC1CC2CC2O1 | CCOC1CC2CC2O1 | true | CCCC1CC2CC2C1 | C1CC2CC2O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
29,092 | 3.1471 | 1.48475 | 1.01518 | 3.9914 | 67.88 | -0.2427 | -0.0645 | 0.1782 | 1,097.9235 | 0.100668 | -473.864131 | -473.856354 | -473.85541 | -473.896749 | 28.545 | CC1=COC(=O)C(=N)O1 | Cc1coc(=O)c(=N)o1 | false | CC1CCC(C)C(C)C1 | N=c1occoc1=O | 127.099 | 27.8357 | 0.02069 | 4 | 1 |
51,088 | 3.61951 | 1.05832 | 0.98834 | 2.7888 | 82.53 | -0.2455 | -0.0198 | 0.2257 | 1,274.3167 | 0.183561 | -387.096185 | -387.087945 | -387.087001 | -387.129832 | 31.893 | O=CCC12CC(C1)CC2 | O=CCC12CCC(C1)C2 | false | CCCC12CCC(C1)C2 | C1CC2CC1C2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
80,726 | 2.65376 | 1.54891 | 1.1773 | 1.2964 | 77.32 | -0.2086 | 0.0295 | 0.2381 | 1,073.5159 | 0.14612 | -401.849035 | -401.840358 | -401.839414 | -401.882568 | 33.067 | OC1C2CN(CC#C)C12 | C#CCN1CC2C(O)C21 | false | CCCC1CC2C(C)C12 | C1NC2CC12 | 123.155 | 33.6908 | -0.7055 | 2 | 1 |
71,363 | 3.02363 | 1.9159 | 1.56336 | 1.5881 | 69.91 | -0.2348 | 0.0644 | 0.2992 | 884.4069 | 0.136078 | -421.73954 | -421.732827 | -421.731883 | -421.77024 | 27.823 | CC12OC3C1C1OC1C23 | CC12OC3C1C1OC1C32 | false | CC12CC3C1C1CC1C32 | O1C2C1C1C3OC1C23 | 124.139 | 28.919 | 0.1709 | 2 | 0 |
64,199 | 2.52119 | 1.40641 | 1.35856 | 2.3686 | 77.76 | -0.243 | 0.0717 | 0.3148 | 1,110.5681 | 0.180626 | -424.201205 | -424.191905 | -424.190961 | -424.235447 | 34.86 | CC1(C)OCC11CCO1 | CC1(C)OCC12CCO2 | false | CC1(C)CCC12CCC2 | C1CC2(COC2)O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
9,127 | 7.0977 | 0.75034 | 0.68444 | 5.2146 | 70.67 | -0.2532 | -0.016 | 0.2372 | 1,588.2008 | 0.116586 | -399.785589 | -399.775824 | -399.77488 | -399.822216 | 31.552 | CNC(=O)C#CCO | CNC(=O)C#CCO | true | CCCCC(C)CC | 113.116 | 28.9285 | -1.2719 | 2 | 2 | |
73,372 | 2.44097 | 2.16156 | 1.58097 | 1.2685 | 72.82 | -0.2434 | 0.077 | 0.3203 | 914.9932 | 0.161525 | -423.009272 | -423.002402 | -423.001458 | -423.040062 | 28.74 | CC12COC3C(C1)OC23 | CC12COC3C(C1)OC32 | false | CC12CCC3C(CC31)C2 | C1OC2C3CC1C2O3 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
7,346 | 4.00017 | 1.03072 | 0.98981 | 3.3214 | 76.77 | -0.2387 | 0.0383 | 0.2771 | 1,334.2409 | 0.187116 | -366.312856 | -366.30257 | -366.301626 | -366.349775 | 35.962 | CCNC(=O)C(C)C | CCNC(=O)C(C)C | true | CCCC(C)C(C)C | 115.176 | 33.5217 | 0.7785 | 1 | 1 | |
20,181 | 3.3494 | 2.67983 | 2.03349 | 0.981 | 66.54 | -0.2193 | 0.0863 | 0.3056 | 725.9958 | 0.145552 | -363.809371 | -363.803475 | -363.802531 | -363.839059 | 24.396 | C1C2C3C1OCCN23 | C1CN2C3CC(O1)C32 | false | C1CC2CC3C(C1)C23 | C1CN2C3CC(O1)C32 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
36,617 | 5.31643 | 0.73993 | 0.70799 | 2.556 | 76.65 | -0.2463 | 0.0317 | 0.278 | 1,557.1025 | 0.14743 | -401.917986 | -401.909448 | -401.908504 | -401.952129 | 31.231 | N#CCCC12CC1OC2 | N#CCCC12COC1C2 | false | CCCCC12CCC1C2 | C1OC2CC12 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
28,419 | 3.06069 | 1.35406 | 0.94526 | 3.1478 | 80.91 | -0.1924 | -0.01 | 0.1824 | 1,199.7714 | 0.137264 | -418.078441 | -418.070064 | -418.06912 | -418.11088 | 32.489 | CC1=CC(O)=CN=C1N | Cc1cc(O)cnc1N | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 124.143 | 35.0512 | 0.67782 | 3 | 2 |
33,672 | 3.1269 | 1.47031 | 1.38119 | 3.775 | 73.6 | -0.2533 | 0.0132 | 0.2664 | 977.3692 | 0.126831 | -400.734189 | -400.727412 | -400.726468 | -400.765394 | 26.774 | N#CC12C3CC1COC23 | N#CC12C3COC1C2C3 | false | CCC12C3CCC1C2C3 | C1OC2C3CC1C32 | 121.139 | 29.383 | 0.54488 | 2 | 0 |
16,265 | 3.33752 | 2.0441 | 1.44521 | 2.0993 | 67.11 | -0.2481 | -0.0306 | 0.2175 | 838.6343 | 0.094109 | -361.39513 | -361.388182 | -361.387238 | -361.426219 | 26.207 | O=C1CN2CC12C#C | C#CC12CN1CC2=O | false | CCC12CC1CC2C | O=C1CN2CC12 | 107.112 | 28.144 | -0.7433 | 2 | 0 |
120,087 | 3.97208 | 0.87756 | 0.8108 | 1.7333 | 86.15 | -0.2172 | 0.0671 | 0.2843 | 1,520.9163 | 0.194417 | -367.116436 | -367.107637 | -367.106693 | -367.150479 | 33.977 | CCCC1C2C3CN3C12 | CCCC1C2C3CN3C12 | true | CCCC1C2C3CC3C12 | C1C2C1N1CC21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
110,325 | 2.19437 | 1.57036 | 1.09544 | 2.0401 | 79.08 | -0.2466 | 0.0753 | 0.3219 | 1,194.5 | 0.181466 | -424.188801 | -424.179423 | -424.178479 | -424.222619 | 35.555 | COC1C2C(O)CC12C | COC1C2C(O)CC12C | true | CCC1C2C(C)CC12C | C1CC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
54,718 | 4.83564 | 1.1763 | 1.06869 | 4.6793 | 69.02 | -0.233 | 0.0203 | 0.2533 | 1,101.4388 | 0.124013 | -437.818272 | -437.810603 | -437.809659 | -437.851137 | 28.922 | NC(=O)C1C2C3OC2C13 | NC(=O)C1C2C3OC2C31 | false | CC(C)C1C2C3CC2C31 | C1C2C3OC2C13 | 125.127 | 28.3254 | -0.8851 | 2 | 1 |
63,277 | 2.1259 | 1.67283 | 1.2757 | 4.3438 | 72.9 | -0.2449 | 0.0124 | 0.2573 | 1,074.1107 | 0.145247 | -439.088941 | -439.079768 | -439.078824 | -439.122623 | 34.037 | CC1(C)NC(=O)C11CO1 | CC1(C)NC(=O)C12CO2 | false | CC1CC(C)(C)C12CC2 | O=C1NCC12CO2 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
114,115 | 3.43678 | 0.93433 | 0.83938 | 0.8177 | 87.21 | -0.2362 | 0.0893 | 0.3256 | 1,508.2054 | 0.20445 | -388.258407 | -388.248616 | -388.247671 | -388.293315 | 36.62 | CCC12CC1C(C2)OC | CCC12CC(OC)C1C2 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
86,129 | 2.38547 | 1.52784 | 0.9899 | 4.4923 | 73.24 | -0.2317 | -0.0913 | 0.1404 | 1,197.6147 | 0.146032 | -439.115524 | -439.106365 | -439.105421 | -439.149568 | 33.408 | CC1NC(C)C(=O)C1=O | CC1NC(C)C(=O)C1=O | true | CC1CC(C)C(C)C1C | O=C1CNCC1=O | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
130,843 | 2.78507 | 1.32465 | 0.89769 | 1.4259 | 71.01 | -0.269 | -0.098 | 0.1709 | 1,172.0843 | 0.090276 | -452.787445 | -452.779908 | -452.778964 | -452.820061 | 26.451 | O=CC1=C(C=O)C=NN1 | O=Cc1cn[nH]c1C=O | false | CCC1CCCC1CC | c1cn[nH]c1 | 124.099 | 29.3627 | 0.0347 | 3 | 1 |
52,340 | 3.79317 | 0.64301 | 0.57803 | 1.8584 | 70.38 | -0.2692 | -0.0495 | 0.2198 | 1,809.3677 | 0.109293 | -453.946451 | -453.936745 | -453.935801 | -453.984299 | 31.648 | O=CCOC=NCC#N | N#CCN=COCC=O | false | CCCCCCCCC | 126.115 | 30.988 | -0.24622 | 4 | 0 | |
112,196 | 2.48455 | 1.32798 | 0.97081 | 4.011 | 78.24 | -0.2543 | 0.0165 | 0.2708 | 1,262.129 | 0.159158 | -419.180679 | -419.171833 | -419.170889 | -419.214437 | 32.917 | CCC1OC(=N)C11CN1 | CCC1OC(=N)C12CN2 | false | CCC1CC(C)C12CC2 | N=C1OCC12CN2 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
94,850 | 3.62832 | 1.13551 | 1.05223 | 2.6697 | 77.97 | -0.2432 | 0.0663 | 0.3095 | 1,236.3723 | 0.182969 | -424.219413 | -424.210827 | -424.209883 | -424.253208 | 32.651 | CC1CCC2(COC2)O1 | CC1CCC2(COC2)O1 | true | CC1CCC2(CCC2)C1 | C1COC2(C1)COC2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
89,314 | 2.62415 | 1.50529 | 1.18045 | 1.0537 | 77.6 | -0.2465 | 0.0738 | 0.3203 | 1,117.2603 | 0.182406 | -424.222592 | -424.2139 | -424.212956 | -424.254928 | 35.456 | CC1CC2(O)CC1(O)C2 | CC1CC2(O)CC1(O)C2 | true | CC1CC2(C)CC1(C)C2 | C1CC2CC1C2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
103,969 | 2.5407 | 1.38125 | 1.11595 | 1.8211 | 78.09 | -0.2392 | 0.0682 | 0.3074 | 1,185.1969 | 0.180988 | -424.191553 | -424.182153 | -424.181209 | -424.225137 | 36.516 | CCC1(O)CC2C(O)C12 | CCC1(O)CC2C(O)C21 | false | CCC1(C)CC2C(C)C21 | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
50,730 | 2.5988 | 1.56442 | 1.01412 | 3.355 | 71.9 | -0.2533 | -0.0013 | 0.252 | 1,134.3518 | 0.138723 | -455.200782 | -455.192884 | -455.19194 | -455.233647 | 29.267 | N=CN1CCCOC1=O | N=CN1CCCOC1=O | true | CCC1CCCCC1C | O=C1NCCCO1 | 128.131 | 31.4547 | 0.43577 | 3 | 1 |
1,704 | 3.81244 | 2.43319 | 1.96182 | 2.904 | 61.14 | -0.2664 | 0.027 | 0.2934 | 710.5963 | 0.126261 | -304.69768 | -304.690635 | -304.68969 | -304.728521 | 25.984 | NC1(CCC1)C#N | N#CC1(N)CCC1 | false | CCC1(C)CCC1 | C1CCC1 | 96.133 | 26.3824 | 0.39138 | 2 | 1 |
108,841 | 2.99486 | 1.20398 | 0.96762 | 2.7234 | 72.99 | -0.2357 | 0.0041 | 0.2398 | 1,225.2368 | 0.148662 | -439.05216 | -439.043891 | -439.042946 | -439.085168 | 31.769 | OCC1=CC(O)C2NC12 | OCC1=CC(O)C2NC12 | true | CCC1CC(C)C2CC12 | C1=CC2NC2C1 | 127.143 | 31.8873 | -1.38 | 3 | 3 |
90,783 | 3.8472 | 1.32888 | 1.23264 | 1.512 | 81.41 | -0.2188 | 0.0874 | 0.3063 | 1,120.4317 | 0.183167 | -387.073995 | -387.065863 | -387.064919 | -387.106169 | 32.596 | CC1CC2C3C1OC23C | CC1CC2C3C1OC23C | true | CC1CC2C3C1CC23C | C1CC2C3OC1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
64,249 | 3.1911 | 1.21832 | 1.16867 | 1.6381 | 78.3 | -0.2473 | 0.0803 | 0.3276 | 1,181.519 | 0.18099 | -424.221647 | -424.212584 | -424.21164 | -424.255162 | 34.964 | CC1(C)CC2(CO2)CO1 | CC1(C)CC2(CO1)CO2 | false | CC1(C)CCC2(CC2)C1 | C1CC2(CO1)CO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
102,460 | 2.21114 | 1.03909 | 0.84258 | 3.1261 | 75.73 | -0.2397 | -0.0208 | 0.2189 | 1,479.0846 | 0.178879 | -461.367799 | -461.356678 | -461.355734 | -461.405097 | 38.459 | CCC(=O)C(CO)OC | CCC(=O)C(CO)OC | true | CCC(C)C(CC)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
50,703 | 3.01279 | 1.35285 | 1.0471 | 3.0362 | 75.08 | -0.2461 | -0.0247 | 0.2214 | 1,156.937 | 0.159846 | -423.024507 | -423.016287 | -423.015343 | -423.058604 | 30.736 | O=CC1OCCC2CC12 | O=CC1OCCC2CC21 | false | CCC1CCCC2CC12 | C1CC2CC2CO1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
24,170 | 5.01648 | 0.96089 | 0.85153 | 3.0572 | 78.89 | -0.2013 | 0.0442 | 0.2455 | 1,346.2439 | 0.148959 | -401.952994 | -401.944984 | -401.94404 | -401.986937 | 29.817 | C(C1CO1)N1C=CC=C1 | c1ccn(CC2CO2)c1 | false | C1CCC(CC2CC2)C1 | c1ccn(CC2CO2)c1 | 123.155 | 34.172 | 0.8869 | 2 | 0 |
98,551 | 3.63152 | 1.15777 | 0.96014 | 1.4918 | 70.33 | -0.2487 | 0.0017 | 0.2504 | 1,224.1571 | 0.134877 | -458.948341 | -458.939766 | -458.938822 | -458.98225 | 30.729 | COC(=O)C12CC1OC2 | COC(=O)C12COC1C2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
20,372 | 6.27713 | 1.47114 | 1.3176 | 4.6961 | 67.31 | -0.2534 | 0.0009 | 0.2543 | 921.6501 | 0.121022 | -358.822433 | -358.815903 | -358.814959 | -358.85378 | 24.416 | C1CC1N1C=CN=N1 | c1cn(C2CC2)nn1 | false | C1CCC(C2CC2)C1 | c1cn(C2CC2)nn1 | 109.132 | 28.293 | 0.613 | 3 | 0 |
60,552 | 2.87646 | 1.21263 | 0.9591 | 1.6741 | 78.24 | -0.2586 | 0.0835 | 0.3421 | 1,285.005 | 0.181004 | -424.193211 | -424.183782 | -424.182838 | -424.22752 | 35.91 | CC1(CO1)C(O)C1CC1 | CC1(C(O)C2CC2)CO1 | false | CC(C1CC1)C1(C)CC1 | C1CC1CC1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
123,664 | 4.07839 | 1.72528 | 1.34185 | 4.1382 | 69.09 | -0.2169 | 0.0245 | 0.2414 | 905.4476 | 0.117409 | -412.987606 | -412.981483 | -412.980539 | -413.018048 | 24.697 | C1C2NC3=NC=NN3C12 | c1nc2n(n1)C1CC1N2 | false | C1CC2CC3CC3C2C1 | c1nc2n(n1)C1CC1N2 | 122.131 | 31.0867 | 0.017 | 4 | 1 |
53,321 | 3.01767 | 1.01405 | 0.8769 | 0.0589 | 91.6 | -0.2354 | 0.0558 | 0.2913 | 1,433.7302 | 0.181691 | -349.904904 | -349.895214 | -349.894269 | -349.940954 | 35.34 | CC#CC1CC2C(C)C12 | CC#CC1CC2C(C)C12 | true | CCCC1CC2C(C)C12 | C1CC2CC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
25,199 | 2.69756 | 1.72595 | 1.05252 | 4.7128 | 77.68 | -0.2469 | -0.0792 | 0.1677 | 1,045.4491 | 0.103559 | -432.89172 | -432.884386 | -432.883442 | -432.924782 | 27.011 | N=C1NC=NC=CC1=O | N=c1[nH]cnccc1=O | false | CC1CCCCCC1C | N=c1[nH]cnccc1=O | 123.115 | 30.7124 | -0.75063 | 3 | 2 |
65,638 | 3.35878 | 1.18289 | 1.09682 | 2.8737 | 82.56 | -0.2422 | -0.0163 | 0.2259 | 1,199.8547 | 0.181972 | -387.077524 | -387.068722 | -387.067778 | -387.111328 | 33.561 | CC1(CC2CCC12)C=O | CC1(C=O)CC2CCC21 | false | CCC1(C)CC2CCC21 | C1CC2CCC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
48,705 | 3.83234 | 1.14123 | 1.00856 | 2.3591 | 74.88 | -0.2511 | -0.0316 | 0.2195 | 1,179.5331 | 0.136148 | -417.94323 | -417.935377 | -417.934433 | -417.975827 | 29.885 | O=CC12CC3(CN3)C1N2 | O=CC12CC3(CN3)C1N2 | true | CCC12CC1C1(CC1)C2 | C1NC12CC1NC12 | 124.143 | 31.0694 | -1.3584 | 3 | 2 |
50,352 | 4.6288 | 0.9793 | 0.88515 | 3.4426 | 84.02 | -0.2373 | -0.0244 | 0.2129 | 1,323.112 | 0.159779 | -385.883468 | -385.875482 | -385.874538 | -385.916606 | 30.525 | O=CC1CC2CCC2=C1 | O=CC1C=C2CCC2C1 | false | CCC1CC2CCC2C1 | C1=C2CCC2CC1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
74,543 | 3.37127 | 1.48605 | 1.34403 | 2.062 | 78.11 | -0.2198 | -0.0091 | 0.2107 | 1,020.731 | 0.147324 | -401.791531 | -401.784082 | -401.783138 | -401.823001 | 30.3 | CC1=CC23CNC2C1O3 | CC1=CC23CNC2C1O3 | true | CC1CC23CCC2C1C3 | C1=CC23CNC2C1O3 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
31,735 | 6.38363 | 0.88501 | 0.78715 | 2.0003 | 72.72 | -0.1869 | 0.0404 | 0.2273 | 1,442.6146 | 0.13587 | -455.161377 | -455.152301 | -455.151357 | -455.195549 | 32.128 | CNC1=COC(OC)=N1 | CNc1coc(OC)n1 | false | CCC1CCC(CC)C1 | c1cocn1 | 128.131 | 32.6017 | 0.7249 | 4 | 1 |
70,123 | 2.52375 | 1.66559 | 1.21535 | 0.2987 | 90.46 | -0.2131 | -0.0177 | 0.1953 | 1,104.5919 | 0.184272 | -349.960565 | -349.952481 | -349.951537 | -349.992552 | 32.966 | CC12CC1C=CC=CC2 | CC12CC=CC=CC1C2 | false | CC12CCCCCC1C2 | C1=CCC2CC2C=C1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
8,240 | 4.4361 | 1.05942 | 1.02174 | 0.9882 | 79.37 | -0.2403 | 0.0807 | 0.321 | 1,293.6609 | 0.199084 | -350.198185 | -350.188945 | -350.188 | -350.23267 | 34.137 | CC(C)OC1CCC1 | CC(C)OC1CCC1 | true | CC(C)CC1CCC1 | C1CCC1 | 114.188 | 33.86 | 1.9639 | 1 | 0 |
31,815 | 4.60687 | 0.9892 | 0.87157 | 0.0867 | 86.9 | -0.2385 | -0.0432 | 0.1953 | 1,392.1403 | 0.160085 | -382.138621 | -382.12973 | -382.128786 | -382.173229 | 32.147 | CCC1=NC=C(C)N=C1 | CCc1cnc(C)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 122.171 | 36.147 | 1.34742 | 2 | 0 |
126,446 | 2.12668 | 1.56499 | 0.96359 | 1.051 | 74.76 | -0.2241 | 0.0072 | 0.2313 | 1,239.7879 | 0.148384 | -435.271996 | -435.262812 | -435.261868 | -435.306624 | 32.401 | CCC1=NNN=C1OC | CCc1n[nH]nc1OC | false | CCC1CCCC1CC | c1cn[nH]n1 | 127.147 | 32.3127 | 0.3757 | 3 | 1 |
112,865 | 2.1294 | 1.45161 | 1.07631 | 2.9281 | 81.32 | -0.2405 | 0.0089 | 0.2494 | 1,232.4764 | 0.181572 | -424.229178 | -424.219391 | -424.218447 | -424.26478 | 35.798 | COC1CC(O)C=C1C | COC1CC(O)C=C1C | true | CCC1CC(C)CC1C | C1=CCCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
120,434 | 3.18476 | 1.13048 | 0.88044 | 2.2241 | 77.15 | -0.243 | -0.0348 | 0.2082 | 1,303.8677 | 0.147633 | -439.094237 | -439.085546 | -439.084601 | -439.128496 | 31.476 | COCC1OC(=N)C=C1 | COCC1C=CC(=N)O1 | false | CCCC1CCC(C)C1 | N=C1C=CCO1 | 127.143 | 33.6157 | 0.56507 | 3 | 1 |
39,028 | 3.09813 | 1.79351 | 1.31345 | 3.9676 | 76.2 | -0.2373 | 0.0295 | 0.2668 | 978.892 | 0.151253 | -401.956394 | -401.949606 | -401.948662 | -401.987348 | 27.589 | C1C2CN=C3OCCC123 | C1CC23CC2CN=C3O1 | false | C1CC2CCC3CC23C1 | C1CC23CC2CN=C3O1 | 123.155 | 33.411 | 0.8251 | 2 | 0 |
58,310 | 3.21675 | 0.70603 | 0.60849 | 4.2987 | 90.61 | -0.3086 | 0.039 | 0.3476 | 1,871.053 | 0.215541 | -368.444747 | -368.433451 | -368.432507 | -368.482512 | 40.54 | CC(C)C(C)CCC#N | CC(C)C(C)CCC#N | true | CCCCC(C)C(C)C | 125.215 | 38.849 | 2.58228 | 1 | 0 | |
58,174 | 2.24327 | 1.34244 | 0.91866 | 2.8969 | 72.64 | -0.2575 | -0.0718 | 0.1857 | 1,258.6874 | 0.131459 | -458.935178 | -458.925011 | -458.924067 | -458.970628 | 36.497 | CC(O)C(O)C(=O)C#C | C#CC(=O)C(O)C(C)O | false | CCC(C)C(C)C(C)C | 128.127 | 31.5276 | -1.0696 | 3 | 2 | |
122,117 | 2.24217 | 0.79959 | 0.63872 | 2.9768 | 80.58 | -0.2397 | 0.0293 | 0.2691 | 1,798.5041 | 0.192752 | -441.507352 | -441.496339 | -441.495395 | -441.545034 | 38.178 | CCN(CCCO)C=O | CCN(C=O)CCCO | false | CCCCC(CC)CC | 131.175 | 35.0138 | -0.1529 | 2 | 1 | |
131,865 | 5.85162 | 0.78279 | 0.70659 | 5.2959 | 64.89 | -0.245 | -0.0532 | 0.1918 | 1,501.1831 | 0.112398 | -487.197341 | -487.18897 | -487.188026 | -487.231532 | 29.349 | OCCNC1=NON=N1 | OCCNc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 130.107 | 27.6685 | -1.1312 | 6 | 2 |
105,565 | 1.95992 | 1.57669 | 1.32066 | 3.4351 | 75.71 | -0.2341 | 0.014 | 0.2482 | 1,086.1243 | 0.134783 | -417.97436 | -417.965026 | -417.964082 | -418.008337 | 33.996 | CNC1(CNC1=O)C#C | C#CC1(NC)CNC1=O | false | CCC1(CC)CCC1C | O=C1CCN1 | 124.143 | 33.6334 | -1.2924 | 2 | 2 |
47,863 | 2.50148 | 1.65809 | 1.16402 | 4.9433 | 71.03 | -0.237 | -0.0372 | 0.1998 | 1,060.4087 | 0.138521 | -455.180622 | -455.172642 | -455.171697 | -455.213501 | 30.125 | N=C1NCCCOC1=O | N=C1NCCCOC1=O | true | CC1CCCCCC1C | N=C1NCCCOC1=O | 128.131 | 31.3054 | -0.49983 | 3 | 2 |
17,622 | 3.11998 | 1.42558 | 1.05535 | 1.7598 | 77.84 | -0.2614 | 0.0825 | 0.3439 | 1,181.2234 | 0.198178 | -350.192745 | -350.183091 | -350.182147 | -350.227049 | 35.533 | CC(C)C(C)C1CO1 | CC(C)C(C)C1CO1 | true | CC(C)C(C)C1CC1 | C1CO1 | 114.188 | 33.742 | 1.6773 | 1 | 0 |
114,643 | 2.81947 | 1.27548 | 1.11526 | 3.4545 | 78.21 | -0.2407 | -0.0101 | 0.2305 | 1,189.8751 | 0.172327 | -403.138835 | -403.130604 | -403.12966 | -403.17177 | 31.837 | CCC1CC2NC1C2=O | CCC1CC2NC1C2=O | true | CCC1CC2CC1C2C | O=C1C2CCC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
8,293 | 5.77223 | 0.9579 | 0.89489 | 2.8665 | 73.93 | -0.2589 | 0.0309 | 0.2899 | 1,340.6416 | 0.165197 | -365.075679 | -365.067156 | -365.066212 | -365.10935 | 30.945 | CCCC1CC(=N)O1 | CCCC1CC(=N)O1 | true | CCCC1CC(C)C1 | N=C1CCO1 | 113.16 | 32.1247 | 1.55267 | 2 | 1 |
31,200 | 2.30836 | 1.55536 | 0.93757 | 4.6398 | 77.15 | -0.2026 | 0.0017 | 0.2043 | 1,185.3123 | 0.11362 | -416.851274 | -416.842841 | -416.841897 | -416.884919 | 30.075 | CNC1=C(C=CO1)C#N | CNc1occc1C#N | false | CCC1CCCC1CC | c1ccoc1 | 122.127 | 32.9697 | 1.19298 | 3 | 1 |
114,904 | 3.0817 | 1.16067 | 1.04819 | 0.5895 | 76.88 | -0.2469 | 0.0683 | 0.3153 | 1,225.5868 | 0.184487 | -424.214339 | -424.206004 | -424.20506 | -424.247548 | 32.314 | OCC1CC2OCCC12 | OCC1CC2OCCC12 | true | CCC1CC2CCCC12 | C1CC2CCC2O1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
105,245 | 2.36581 | 1.29051 | 1.03951 | 2.5044 | 75.7 | -0.2518 | 0.0637 | 0.3154 | 1,241.7682 | 0.17024 | -440.23111 | -440.221758 | -440.220814 | -440.265289 | 34.861 | CC1NC1(CO)C1CO1 | CC1NC1(CO)C1CO1 | true | CCC1(C2CC2)CC1C | C1NC1C1CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
19,841 | 3.3369 | 2.45643 | 1.79362 | 1.397 | 70.23 | -0.2365 | 0.0824 | 0.3189 | 787.7382 | 0.156595 | -347.77624 | -347.76996 | -347.769015 | -347.806202 | 26.277 | C1C2COC3CC3C12 | C1OC2CC2C2CC12 | false | C1CC2CC2C2CC12 | C1OC2CC2C2CC12 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
95,545 | 2.34521 | 1.62119 | 1.19892 | 1.3252 | 86.94 | -0.2179 | 0.0162 | 0.2341 | 1,143.7099 | 0.196882 | -367.19648 | -367.188077 | -367.187133 | -367.229121 | 33.55 | CC1CCC=CC2NC12 | CC1CCC=CC2NC12 | true | CC1CCCCC2CC12 | C1=CC2NC2CCC1 | 123.199 | 38.2497 | 1.3129 | 1 | 1 |
62,755 | 3.49761 | 1.21533 | 1.18284 | 3.023 | 80.27 | -0.2437 | 0.0274 | 0.2712 | 1,156.0479 | 0.171133 | -403.163831 | -403.155226 | -403.154282 | -403.196707 | 33.422 | CC1(C)C2CC(=N)OC12 | CC1(C)C2CC(=N)OC21 | false | CC1CC2C(C1)C2(C)C | N=C1CC2CC2O1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
74,216 | 2.11634 | 1.52492 | 0.92712 | 3.9832 | 84.52 | -0.2113 | -0.0471 | 0.1642 | 1,276.3768 | 0.172087 | -403.172551 | -403.163696 | -403.162752 | -403.206588 | 33.355 | CC1=CC(=O)CNCC1 | CC1=CC(=O)CNCC1 | true | CC1CCCCC(C)C1 | O=C1C=CCCNC1 | 125.171 | 36.2507 | 0.4951 | 2 | 1 |
59,933 | 2.24782 | 0.99123 | 0.81133 | 1.6069 | 83.24 | -0.2616 | 0.0331 | 0.2947 | 1,479.0038 | 0.15473 | -385.816063 | -385.805377 | -385.804433 | -385.852171 | 38.939 | CC(O)CC(C#C)C#C | C#CC(C#C)CC(C)O | false | CCC(CC)CC(C)C | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
40,388 | 3.7624 | 1.2913 | 1.17508 | 4.1738 | 68 | -0.2437 | 0.0421 | 0.2858 | 1,063.78 | 0.123319 | -437.748586 | -437.741314 | -437.74037 | -437.78078 | 28.19 | C1NC1C12OC1C1OC21 | C1NC1C12OC1C1OC12 | false | C1CC1C12CC1C1CC12 | C1NC1C12OC1C1OC12 | 125.127 | 28.0557 | -1.1232 | 3 | 1 |
102,112 | 2.20281 | 1.26123 | 0.91486 | 2.3986 | 76.94 | -0.2318 | -0.037 | 0.1948 | 1,335.1265 | 0.16736 | -440.237491 | -440.227193 | -440.226249 | -440.273573 | 35.883 | COC(C=O)C1CN1C | COC(C=O)C1CN1C | true | CCC(CC)C1CC1C | C1CN1 | 129.159 | 33.279 | -0.4857 | 3 | 0 |
3,870 | 3.95724 | 3.38605 | 1.82875 | 2.7985 | 48.44 | -0.2139 | 0.0054 | 0.2193 | 625.8878 | 0.079527 | -376.556657 | -376.550539 | -376.549595 | -376.586389 | 22.589 | NC1=CON=C1O | Nc1conc1O | false | CC1CCCC1C | c1cnoc1 | 100.077 | 22.5802 | -0.0376 | 4 | 2 |
62,162 | 2.00142 | 1.12468 | 0.8376 | 2.5064 | 70.41 | -0.2646 | 0.0047 | 0.2693 | 1,398.7566 | 0.145336 | -476.275393 | -476.265171 | -476.264227 | -476.313071 | 34.416 | CC(CNC=O)OC=O | CC(CNC=O)OC=O | true | CCCCC(C)CCC | 131.131 | 30.6777 | -0.7061 | 3 | 1 | |
22,617 | 2.41899 | 1.55587 | 1.05881 | 1.0343 | 69.06 | -0.2379 | 0.0006 | 0.2385 | 1,104.1183 | 0.122058 | -474.933645 | -474.924826 | -474.923882 | -474.966887 | 33.095 | ON=C1C(O)C2CC12O | ON=C1C(O)C2CC12O | true | CCC1C(C)C2CC12C | N=C1CC2CC12 | 129.115 | 28.2851 | -1.0579 | 4 | 3 |
118,613 | 2.14681 | 1.07755 | 0.80197 | 5.0829 | 71.67 | -0.2721 | 0.0055 | 0.2776 | 1,434.5834 | 0.134444 | -455.165392 | -455.155422 | -455.154478 | -455.201795 | 33.477 | COCC(NC=O)C#N | COCC(C#N)NC=O | false | CCCC(CC)CCC | 128.131 | 30.4767 | -0.72902 | 3 | 1 | |
131,976 | 2.82581 | 1.70273 | 1.06307 | 5.6196 | 64.96 | -0.2504 | -0.0961 | 0.1542 | 1,004.765 | 0.077621 | -505.843005 | -505.835777 | -505.834833 | -505.874904 | 26.596 | NC1=C(ON=C1)N(=O)=O | Nc1cnoc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1cnoc1 | 129.075 | 27.5698 | 0.165 | 5 | 1 |
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