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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,284 | 7.7071 | 1.43215 | 1.39873 | 2.7698 | 55.39 | -0.2564 | 0.0197 | 0.2761 | 858.6884 | 0.113895 | -361.710299 | -361.703355 | -361.702411 | -361.742314 | 23.656 | O=CNC1COC1 | O=CNC1COC1 | true | CCCC1CCC1 | C1COC1 | 101.105 | 23.8067 | -0.8688 | 2 | 1 |
121,225 | 2.85713 | 0.83421 | 0.70445 | 0.9942 | 90.21 | -0.2495 | 0.0821 | 0.3317 | 1,735.9719 | 0.227971 | -389.47481 | -389.464143 | -389.463198 | -389.511082 | 38.668 | CCC1CCC1COC | CCC1CCC1COC | true | CCCC1CCC1CC | C1CCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
107,169 | 2.78837 | 1.4158 | 1.14931 | 3.0238 | 78.22 | -0.2528 | 0.0843 | 0.3371 | 1,133.3472 | 0.172016 | -403.086885 | -403.078583 | -403.077638 | -403.119571 | 32.659 | CC1C2C3NC3(CO)C12 | CC1C2C3NC3(CO)C12 | true | CCC12CC1C1C(C)C12 | C1C2C1C1NC21 | 125.171 | 32.8845 | -0.415 | 2 | 2 |
3,982 | 6.28496 | 0.83233 | 0.77557 | 0.7158 | 74.57 | -0.2443 | 0.0082 | 0.2525 | 1,428.3168 | 0.138695 | -363.795555 | -363.786012 | -363.785068 | -363.830534 | 33.577 | CC(CCC#C)=NO | C#CCCC(C)=NO | false | CCCCC(C)CC | 111.144 | 32.9625 | 1.2499 | 2 | 1 | |
36,279 | 4.74345 | 1.05251 | 0.98373 | 5.5551 | 69.15 | -0.2469 | 0.021 | 0.2679 | 1,170.4532 | 0.111711 | -416.70166 | -416.694251 | -416.693307 | -416.734282 | 28 | N#CCN1C2C3OC3C12 | N#CCN1C2C3OC3C21 | false | CCCC1C2C3CC3C12 | N1C2C1C1OC21 | 122.127 | 28.556 | -0.65622 | 3 | 0 |
26,137 | 2.55418 | 1.36947 | 1.09501 | 2.1166 | 78.85 | -0.2289 | 0.011 | 0.2399 | 1,196.4029 | 0.15867 | -419.233868 | -419.224469 | -419.223525 | -419.268566 | 33.548 | CN(C)C1=C(C)N=CO1 | Cc1ncoc1N(C)C | false | CC(C)C1CCCC1C | c1cocn1 | 126.159 | 35.567 | 1.04902 | 3 | 0 |
56,423 | 3.82878 | 0.59571 | 0.54502 | 2.6533 | 79.53 | -0.2628 | -0.0392 | 0.2236 | 1,951.8573 | 0.121089 | -400.742135 | -400.731985 | -400.731041 | -400.78024 | 33.757 | CC(C#N)C#CCC=O | CC(C#N)C#CCC=O | true | CCCCCC(C)CC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
124,392 | 3.26501 | 1.10986 | 0.96298 | 2.4962 | 79.41 | -0.2381 | 0.0198 | 0.258 | 1,248.8843 | 0.136493 | -380.857752 | -380.849101 | -380.848157 | -380.892152 | 31.956 | CC(C#C)C1=CNN=C1 | C#CC(C)c1cn[nH]c1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 120.155 | 35.8357 | 1.1464 | 1 | 1 |
39,894 | 2.82662 | 1.83669 | 1.62979 | 1.1733 | 71.38 | -0.2379 | 0.0027 | 0.2406 | 893.7899 | 0.137626 | -421.78871 | -421.782072 | -421.781128 | -421.819397 | 27.383 | C1OC11C2COC1C=C2 | C1=CC2OCC1C21CO1 | false | C1CC2CCC1C21CC1 | C1=CC2OCC1C21CO1 | 124.139 | 31.053 | 0.3402 | 2 | 0 |
102,222 | 2.44956 | 1.06651 | 0.79513 | 4.0314 | 80.71 | -0.2375 | 0.0054 | 0.2429 | 1,472.7028 | 0.169927 | -436.526009 | -436.51529 | -436.514345 | -436.563004 | 37.556 | CCC(NC(N)=O)=NC | CCC(=NC)NC(N)=O | false | CCC(CC)CC(C)C | 129.163 | 36.3691 | 0.093 | 2 | 2 | |
125,080 | 3.24202 | 1.27822 | 0.92206 | 6.3151 | 69.61 | -0.2445 | -0.0462 | 0.1983 | 1,181.5704 | 0.099424 | -470.006911 | -469.998325 | -469.997381 | -470.042619 | 29.149 | CC1=C(NC=O)ON=N1 | Cc1nnoc1NC=O | false | CCCC1CCCC1C | c1conn1 | 127.103 | 28.7217 | -0.05368 | 4 | 1 |
79,135 | 2.40606 | 1.89028 | 1.4578 | 1.43 | 81.28 | -0.1969 | 0.08 | 0.2769 | 1,008.8579 | 0.18426 | -383.214994 | -383.20703 | -383.206086 | -383.246884 | 31.952 | CC1C2C3C(CN2C)N13 | CC1C2C3C(CN2C)N13 | true | CC1CC2C3C(C)C1C23 | C1NC2CN3C1C23 | 124.187 | 35.295 | -0.2447 | 2 | 0 |
120,498 | 4.51709 | 0.70376 | 0.65448 | 1.3605 | 88.61 | -0.2366 | 0.0249 | 0.2615 | 1,785.4387 | 0.205653 | -388.302878 | -388.292946 | -388.292002 | -388.338256 | 36.834 | CC1CC(CCO)C=C1 | CC1C=CC(CCO)C1 | false | CCCC1CCC(C)C1 | C1=CCCC1 | 126.199 | 38.1138 | 1.581 | 1 | 1 |
133,400 | 2.34853 | 1.86164 | 1.03847 | 2.1567 | 59.52 | -0.2522 | -0.0825 | 0.1696 | 992.1685 | 0.063822 | -537.893132 | -537.886103 | -537.885159 | -537.924987 | 25.738 | FC1=C(F)C(=N)ON=C1 | N=c1oncc(F)c1F | false | CC1CCCC(C)C1C | N=c1cccno1 | 132.069 | 22.2737 | 0.43227 | 3 | 1 |
127,291 | 4.68465 | 1.23054 | 0.99993 | 2.0331 | 81.34 | -0.1827 | 0.0263 | 0.209 | 1,187.2109 | 0.151278 | -398.140911 | -398.133152 | -398.132208 | -398.173265 | 29.474 | CN1C=C2NCCC2=N1 | Cn1cc2c(n1)CCN2 | false | CC1CC2CCCC2C1 | c1[nH]nc2c1NCC2 | 123.159 | 35.4017 | 0.3881 | 3 | 1 |
19,230 | 3.00993 | 1.9742 | 1.52424 | 0.8255 | 76.73 | -0.2524 | 0.0488 | 0.3012 | 903.024 | 0.153094 | -310.608085 | -310.600225 | -310.599281 | -310.639904 | 30.469 | CC1C2CC2C1C#C | C#CC1C(C)C2CC12 | false | CCC1C(C)C2CC12 | C1CC2CC12 | 106.168 | 33.084 | 1.5216 | 0 | 0 |
70,317 | 2.9703 | 1.52822 | 1.24832 | 1.2135 | 77.26 | -0.2243 | 0.0767 | 0.301 | 1,065.3264 | 0.17199 | -403.108933 | -403.101137 | -403.100193 | -403.140869 | 31.473 | CC12CN1CC1OC1C2 | CC12CC3OC3CN1C2 | false | CC12CC3CC3CC1C2 | C1C2OC2CN2CC12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
32,071 | 2.68638 | 1.22922 | 0.86655 | 1.3457 | 86.58 | -0.2358 | -0.0018 | 0.234 | 1,338.8963 | 0.160286 | -385.961033 | -385.952158 | -385.951214 | -385.995819 | 32.69 | CC1=CC(CO)=CC=C1 | Cc1cccc(CO)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 122.167 | 37.1018 | 1.48732 | 1 | 1 |
58,951 | 2.55021 | 1.29652 | 1.0825 | 0.9975 | 78.33 | -0.2426 | 0.0672 | 0.3097 | 1,216.3646 | 0.181168 | -424.192187 | -424.182554 | -424.181609 | -424.226427 | 36.483 | CC(O)C12CCC1C2O | CC(O)C12CCC1C2O | true | CC(C)C12CCC1C2C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
101,194 | 3.08066 | 0.99778 | 0.92756 | 1.5837 | 85.47 | -0.2444 | 0.0764 | 0.3208 | 1,418.4227 | 0.205429 | -388.260948 | -388.251248 | -388.250303 | -388.296106 | 36.59 | CCC(O)C1C2CCC12 | CCC(O)C1C2CCC21 | false | CCC(C)C1C2CCC21 | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
70,095 | 2.43697 | 1.86195 | 1.33468 | 1.7758 | 84.23 | -0.221 | 0.0152 | 0.2362 | 1,028.5761 | 0.172111 | -365.985886 | -365.978 | -365.977056 | -366.01767 | 32.249 | CC12CC1C=CC21CN1 | CC12CC1C=CC21CN1 | true | CC12CC1CCC21CC1 | C1=CC2(CN2)C2CC12 | 121.183 | 36.0877 | 0.9244 | 1 | 1 |
122,852 | 6.90194 | 0.52019 | 0.48966 | 2.4393 | 74.26 | -0.256 | 0.0613 | 0.3173 | 2,201.6022 | 0.168874 | -477.418911 | -477.408097 | -477.407153 | -477.456195 | 36.645 | COC(=N)OCCCO | COC(=N)OCCCO | true | CCCCCC(C)CC | 133.147 | 32.3905 | -0.03343 | 4 | 2 | |
85,740 | 3.16303 | 1.19004 | 1.00877 | 4.3876 | 82.5 | -0.2863 | 0.0401 | 0.3264 | 1,233.3916 | 0.172898 | -366.038146 | -366.029848 | -366.028903 | -366.070968 | 32.292 | CC1CC(C#N)C2CC12 | CC1CC(C#N)C2CC12 | true | CCC1CC(C)C2CC12 | C1CC2CC2C1 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
93,214 | 2.80818 | 1.34722 | 0.95186 | 4.5658 | 79.41 | -0.261 | -0.0392 | 0.2218 | 1,249.4798 | 0.159189 | -423.085742 | -423.076885 | -423.075941 | -423.119191 | 33.029 | CC1COC(=O)C(C)=C1 | CC1=CC(C)COC1=O | false | CC1CCC(C)C(C)C1 | O=C1C=CCCO1 | 126.155 | 33.88 | 1.1256 | 2 | 0 |
33,434 | 2.18382 | 1.96688 | 1.17759 | 4.0771 | 79.94 | -0.2762 | 0.0045 | 0.2807 | 1,032.758 | 0.124262 | -363.534925 | -363.527242 | -363.526298 | -363.566907 | 30.058 | C#CC1(C#N)C2CC1C2 | C#CC1(C#N)C2CC1C2 | true | CCC1(CC)C2CC1C2 | C1C2CC1C2 | 117.151 | 33.093 | 1.16938 | 1 | 0 |
101,733 | 3.89001 | 0.67124 | 0.6639 | 1.2778 | 89.65 | -0.2624 | 0.077 | 0.3395 | 1,842.4254 | 0.228276 | -389.482029 | -389.47139 | -389.470445 | -389.518494 | 39.129 | CC(CO)CC1CCC1 | CC(CO)CC1CCC1 | true | CCC(C)CC1CCC1 | C1CCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
127,159 | 4.39424 | 1.10397 | 0.88723 | 2.8937 | 77.63 | -0.2189 | -0.0134 | 0.2054 | 1,244.6798 | 0.125107 | -434.060392 | -434.051975 | -434.051031 | -434.094864 | 29.765 | CN(C=N)C1=CC=NO1 | CN(C=N)c1ccno1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 125.131 | 33.6897 | 0.71787 | 3 | 1 |
52,927 | 5.84132 | 0.77247 | 0.77207 | 1.7222 | 88.49 | -0.229 | 0.0281 | 0.2571 | 1,582.7862 | 0.156592 | -385.81156 | -385.802116 | -385.801172 | -385.847332 | 34.481 | CC#CC12CC(C)(C1)O2 | CC#CC12CC(C)(C1)O2 | true | CCCC12CC(C)(C1)C2 | C1C2CC1O2 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
52,519 | 2.66444 | 0.93095 | 0.74542 | 5.827 | 75.08 | -0.2533 | -0.0781 | 0.1753 | 1,498.486 | 0.107797 | -457.753479 | -457.743376 | -457.742431 | -457.79103 | 33.46 | CC#CC(=O)C(O)C=O | CC#CC(=O)C(O)C=O | true | CCCC(C)C(C)CC | 126.111 | 30.5278 | -0.8614 | 3 | 1 | |
68,429 | 2.66293 | 1.66648 | 1.28557 | 3.7339 | 71.86 | -0.2543 | 0.0084 | 0.2626 | 999.87 | 0.137633 | -417.989139 | -417.981524 | -417.98058 | -418.021016 | 30.06 | NC12CC(C1)OC2C#N | N#CC1OC2CC1(N)C2 | false | CCC1CC2CC1(C)C2 | C1OC2CC1C2 | 124.143 | 30.4264 | -0.23132 | 3 | 1 |
119,735 | 3.4289 | 1.0319 | 0.91453 | 2.2317 | 79.13 | -0.2396 | 0.0681 | 0.3077 | 1,363.7613 | 0.181882 | -424.177588 | -424.168467 | -424.167523 | -424.21227 | 33.252 | COCC12CCC1OC2 | COCC12CCC1OC2 | true | CCCC12CCC1CC2 | C1CC2OCC12 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
60,804 | 1.99887 | 1.41729 | 1.02931 | 3.0006 | 79.25 | -0.2394 | -0.026 | 0.2134 | 1,275.5205 | 0.1782 | -424.267982 | -424.257109 | -424.256165 | -424.304093 | 38.388 | CC(C=O)C(C)C(C)=O | CC(=O)C(C)C(C)C=O | false | CCC(C)C(C)C(C)C | 128.171 | 35.073 | 1.0465 | 2 | 0 | |
65,112 | 3.32636 | 1.10946 | 0.98396 | 1.8352 | 85.08 | -0.2236 | 0.0217 | 0.2453 | 1,296.6483 | 0.182305 | -387.08274 | -387.073714 | -387.07277 | -387.117214 | 33.764 | CC1(CC1)C1=CCOC1 | CC1(C2=CCOC2)CC1 | false | CC1(C2CCCC2)CC1 | C1=C(C2CC2)COC1 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
111,205 | 4.63846 | 0.89425 | 0.85883 | 3.1487 | 74.56 | -0.2398 | 0.0091 | 0.2489 | 1,360.6211 | 0.147358 | -439.018944 | -439.010559 | -439.009614 | -439.052438 | 31.129 | OCC1C2CC1N2C=O | O=CN1C2CC1C2CO | false | CCC1C2CC1C2CC | C1C2CC1N2 | 127.143 | 30.6718 | -0.7922 | 2 | 1 |
12,200 | 3.85127 | 1.4631 | 1.24171 | 4.6278 | 72.38 | -0.2498 | 0.019 | 0.2688 | 1,019.8071 | 0.153954 | -343.983384 | -343.974969 | -343.974024 | -344.016166 | 30.936 | CC1NC(C#N)C1C | CC1NC(C#N)C1C | true | CCC1CC(C)C1C | C1CNC1 | 110.16 | 31.1627 | 0.50638 | 2 | 1 |
65,920 | 2.80954 | 1.31847 | 1.12884 | 3.122 | 77.26 | -0.2396 | 0.0676 | 0.3072 | 1,176.3206 | 0.182101 | -424.188027 | -424.179049 | -424.178104 | -424.222191 | 33.223 | CC1(CCO1)C1COC1 | CC1(C2COC2)CCO1 | false | CC1(C2CCC2)CCC1 | C1CC(C2COC2)O1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
80,254 | 2.2234 | 2.00838 | 1.5286 | 3.5835 | 75.04 | -0.2297 | -0.0129 | 0.2168 | 952.014 | 0.150216 | -401.983587 | -401.976349 | -401.975405 | -402.014841 | 29.622 | CC1C2NC(=O)C1C=C2 | CC1C2C=CC1C(=O)N2 | false | CC1CC2CCC1C2C | O=C1NC2C=CC1C2 | 123.155 | 33.7247 | 0.3069 | 1 | 1 |
104,725 | 2.31694 | 1.26464 | 0.96011 | 3.1813 | 82.7 | -0.2427 | 0.0586 | 0.3013 | 1,330.1956 | 0.203751 | -425.407899 | -425.397165 | -425.396221 | -425.443168 | 40.204 | CC1(C)CC1(CO)CO | CC1(C)CC1(CO)CO | true | CCC1(CC)CC1(C)C | C1CC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
77,176 | 3.36975 | 1.02505 | 0.83411 | 2.374 | 76.92 | -0.2456 | -0.0255 | 0.2201 | 1,372.1037 | 0.157705 | -423.013618 | -423.004541 | -423.003597 | -423.047978 | 33.514 | OC1C(CC1=O)C1CC1 | O=C1CC(C2CC2)C1O | false | CC1CC(C2CC2)C1C | O=C1CC(C2CC2)C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
125,238 | 3.06791 | 1.4009 | 0.96882 | 4.8186 | 76.45 | -0.2092 | -0.0486 | 0.1606 | 1,159.6287 | 0.12631 | -434.118348 | -434.11032 | -434.109376 | -434.150618 | 30.937 | CC1=CC(=O)NN=C1N | Cc1cc(=O)[nH]nc1N | false | CC1CCC(C)C(C)C1 | O=c1cccn[nH]1 | 125.131 | 34.0071 | -0.33948 | 3 | 2 |
44,871 | 3.65925 | 1.70602 | 1.55775 | 1.9653 | 55.15 | -0.2756 | -0.0139 | 0.2617 | 829.4192 | 0.090973 | -493.697298 | -493.691539 | -493.690595 | -493.727466 | 23.168 | O=C1OC2OC1C1OC21 | O=C1OC2OC1C1OC21 | true | CC1CC2CC1C1CC21 | O=C1OC2OC1C1OC21 | 128.083 | 23.414 | -0.9645 | 4 | 0 |
50,657 | 3.05433 | 1.22954 | 0.92047 | 3.9563 | 62.93 | -0.2701 | -0.0516 | 0.2185 | 1,195.0978 | 0.1115 | -494.934342 | -494.926189 | -494.925245 | -494.968384 | 28.664 | O=CC1OCCC(=O)O1 | O=CC1OCCC(=O)O1 | true | CCC1CCCC(C)C1 | O=C1CCOCO1 | 130.099 | 26.513 | -0.5251 | 4 | 0 |
63,587 | 3.03113 | 1.21944 | 1.02594 | 1.7232 | 85.63 | -0.2478 | 0.0791 | 0.327 | 1,288.4732 | 0.205085 | -388.307211 | -388.297712 | -388.296768 | -388.341457 | 36.549 | CC1(C)OC11CCCC1 | CC1(C)OC12CCCC2 | false | CC1(C)CC12CCCC2 | C1CCC2(C1)CO2 | 126.199 | 36.363 | 2.108 | 1 | 0 |
69,274 | 2.66004 | 1.54325 | 1.16836 | 3.023 | 72.41 | -0.2235 | -0.03 | 0.1935 | 1,084.5415 | 0.148326 | -439.085898 | -439.07777 | -439.076826 | -439.11843 | 31.248 | CC12CNCC(=O)C1O2 | CC12CNCC(=O)C1O2 | true | CC1CCCC2(C)CC12 | O=C1CNCC2OC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
42,639 | 2.86092 | 1.71382 | 1.30073 | 4.0254 | 72.3 | -0.2474 | -0.0087 | 0.2387 | 953.5458 | 0.100142 | -399.468584 | -399.461434 | -399.46049 | -399.500121 | 27.817 | O=C1N2C3CC1(C#C)C23 | C#CC12CC3C1N3C2=O | false | CCC12CC3C(C1C)C32 | O=C1C2CC3C2N13 | 119.123 | 30.305 | -0.3973 | 1 | 0 |
48,897 | 3.27194 | 1.55731 | 1.3914 | 3.2801 | 69.31 | -0.2487 | -0.0359 | 0.2127 | 943.7116 | 0.125426 | -437.832028 | -437.825291 | -437.824346 | -437.863405 | 26.665 | O=CC12CC3OC1C3N2 | O=CC12CC3OC1C3N2 | true | CCC12CC3CC1C3C2 | C1C2NC3C1OC23 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
77,694 | 2.49454 | 1.30601 | 1.15108 | 1.2642 | 85.83 | -0.2489 | 0.0761 | 0.3251 | 1,225.8507 | 0.203827 | -388.274976 | -388.265212 | -388.264268 | -388.308759 | 38.487 | CC1C2(CC2)CC1(C)O | CC1C(C)(O)CC12CC2 | false | CC1C(C)(C)CC12CC2 | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
116,279 | 2.00717 | 1.44892 | 0.97298 | 3.3547 | 79.3 | -0.2395 | -0.0139 | 0.2256 | 1,281.3913 | 0.18205 | -424.240488 | -424.230901 | -424.229956 | -424.276465 | 34.115 | COC1CCCC1C=O | COC1CCCC1C=O | true | CCC1CCCC1CC | C1CCCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
12,243 | 3.29852 | 1.51854 | 1.1603 | 2.7565 | 73.08 | -0.2574 | 0.0311 | 0.2886 | 1,087.9627 | 0.164998 | -365.076978 | -365.068304 | -365.06736 | -365.110303 | 31.625 | CCC1OC(=N)C1C | CCC1OC(=N)C1C | true | CCC1CC(C)C1C | N=C1CCO1 | 113.16 | 32.0547 | 1.40857 | 2 | 1 |
32,949 | 4.24422 | 0.86657 | 0.75574 | 0.7197 | 79.33 | -0.1841 | 0.0285 | 0.2127 | 1,520.5996 | 0.147185 | -439.098727 | -439.089496 | -439.088552 | -439.133473 | 33.125 | COCC1=CC=C(N)O1 | COCc1ccc(N)o1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 127.143 | 33.8334 | 1.0082 | 3 | 1 |
133,746 | 2.38402 | 1.22511 | 1.1754 | 1.6508 | 60.45 | -0.2861 | 0.0687 | 0.3548 | 1,154.4095 | 0.141373 | -570.608581 | -570.598666 | -570.597722 | -570.643138 | 36.514 | CCC(C)(O)C(F)(F)F | CCC(C)(O)C(F)(F)F | true | CCC(C)(C)C(C)(C)C | 142.12 | 26.9698 | 1.7097 | 1 | 1 | |
80,981 | 2.4583 | 1.8521 | 1.36357 | 1.8921 | 78.04 | -0.2415 | 0.0204 | 0.2619 | 1,020.3353 | 0.171977 | -403.154451 | -403.146451 | -403.145507 | -403.186244 | 32.225 | CC1C2CC1(C)N=CO2 | CC1C2CC1(C)N=CO2 | true | CC1C2CCCC1(C)C2 | C1=NC2CC(C2)O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
22,662 | 3.76687 | 0.90885 | 0.77501 | 2.8992 | 86.86 | -0.1823 | -0.0081 | 0.1742 | 1,489.8277 | 0.159294 | -419.188094 | -419.178787 | -419.177843 | -419.2226 | 34.371 | CCC1=CC(CN1)=NO | CCC1=CC(=NO)CN1 | false | CCC1CCC(CC)C1 | N=C1C=CNC1 | 126.159 | 35.5982 | 0.7137 | 3 | 2 |
62,493 | 2.05391 | 1.40489 | 1.16452 | 0.8072 | 86.67 | -0.227 | 0.0508 | 0.2778 | 1,211.7189 | 0.177979 | -387.05488 | -387.04416 | -387.043216 | -387.089399 | 40.639 | CC1(C)C(C#C)C1(C)O | C#CC1C(C)(C)C1(C)O | false | CCC1C(C)(C)C1(C)C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
71,925 | 2.52795 | 2.0789 | 1.46345 | 2.9857 | 68.22 | -0.2366 | -0.0161 | 0.2205 | 901.2237 | 0.125397 | -437.8496 | -437.842591 | -437.841647 | -437.880803 | 27.824 | OC12CC3CN(C13)C2=O | O=C1N2CC3CC1(O)C32 | false | CC1C2CC3CC1(C)C32 | O=C1C2CC3CN1C32 | 125.127 | 28.5578 | -1.0382 | 2 | 1 |
76,679 | 3.01165 | 0.95058 | 0.84434 | 2.2996 | 82.67 | -0.2208 | 0.0761 | 0.2969 | 1,465.851 | 0.192277 | -404.292728 | -404.282699 | -404.281755 | -404.328359 | 36.455 | CC1C(C)N1CC1CO1 | CC1C(C)N1CC1CO1 | true | CC1C(C)C1CC1CC1 | C1OC1CN1CC1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
22,180 | 2.37209 | 1.21495 | 0.9912 | 0.9025 | 86.47 | -0.2388 | 0.0132 | 0.2521 | 1,323.2804 | 0.191336 | -404.311174 | -404.300807 | -404.299863 | -404.346034 | 38.997 | CC1CC(=NO)C1(C)C | CC1CC(=NO)C1(C)C | true | CCC1CC(C)C1(C)C | N=C1CCC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
97,567 | 3.27533 | 0.73763 | 0.63561 | 4.1619 | 81.7 | -0.2324 | 0.0248 | 0.2571 | 1,782.3207 | 0.158079 | -419.212815 | -419.20198 | -419.201036 | -419.250653 | 37.863 | CCC#CC(N)C(N)=O | CCC#CC(N)C(N)=O | true | CCCCC(C)C(C)C | 126.159 | 35.2368 | -0.7876 | 2 | 2 | |
36,908 | 4.97483 | 0.8929 | 0.85918 | 1.5673 | 79.45 | -0.2337 | 0.0785 | 0.3122 | 1,411.8712 | 0.171094 | -403.069834 | -403.061583 | -403.060639 | -403.103548 | 31.519 | C1CC1OC1CN2CC12 | C1CC1OC1CN2CC12 | true | C1CC1CC1CC2CC12 | C1CC1OC1CN2CC12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
74,708 | 2.77938 | 1.44836 | 1.15632 | 0.336 | 91.23 | -0.2201 | 0.0271 | 0.2471 | 1,182.4446 | 0.208663 | -351.161438 | -351.153286 | -351.152342 | -351.193623 | 33.426 | CC1=CC2CC(C2)CC1 | CC1=CC2CC(CC1)C2 | false | CC1CCC2CC(C1)C2 | C1=CC2CC(CC1)C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
111,626 | 2.11613 | 1.4981 | 1.12661 | 1.823 | 83.76 | -0.2238 | 0.0218 | 0.2456 | 1,194.4879 | 0.183026 | -387.088982 | -387.080025 | -387.079081 | -387.122631 | 34.312 | CC1=CCC2C(CO)C12 | CC1=CCC2C(CO)C12 | true | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 124.183 | 35.9298 | 1.1909 | 1 | 1 |
129,398 | 2.69753 | 1.56127 | 1.00698 | 4.8289 | 70.14 | -0.228 | -0.0359 | 0.1921 | 1,103.7822 | 0.115107 | -450.11957 | -450.111651 | -450.110707 | -450.152173 | 30.174 | NC(=N)C1=NOC=C1N | N=C(N)c1nocc1N | false | CC(C)C1CCCC1C | c1cnoc1 | 126.119 | 31.9315 | -0.45913 | 4 | 3 |
25,294 | 3.27338 | 1.32524 | 0.94333 | 2.8371 | 75.8 | -0.2364 | -0.0919 | 0.1445 | 1,146.7842 | 0.101891 | -436.749909 | -436.742304 | -436.74136 | -436.782591 | 27.561 | O=CC(=O)C1=CC=CN1 | O=CC(=O)c1ccc[nH]1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 123.111 | 31.1872 | 0.3963 | 2 | 1 |
43,241 | 4.0467 | 1.12425 | 0.94618 | 2.6823 | 77.87 | -0.2151 | -0.046 | 0.1691 | 1,171.3699 | 0.100268 | -399.501512 | -399.494192 | -399.493248 | -399.533938 | 27.237 | O=C1C=C2C3C4C3N1C24 | O=C1C=C2C3C4C2N1C34 | false | CC1CC2C3C1C1C2C31 | O=C1C=C2C3C4C2N1C34 | 119.123 | 29.485 | -0.2346 | 1 | 0 |
66,402 | 2.34051 | 1.5512 | 1.29092 | 1.3953 | 73.34 | -0.2462 | 0.0046 | 0.2508 | 1,034.2263 | 0.111525 | -416.730904 | -416.722654 | -416.72171 | -416.763575 | 31.429 | NC12C(OC1=N)C2C#C | C#CC1C2OC(=N)C12N | false | CCC1C2CC(C)C12C | N=C1OC2CC12 | 122.127 | 31.8411 | -0.67703 | 3 | 2 |
81,397 | 4.03375 | 1.15106 | 1.09779 | 4.0468 | 79.99 | -0.2273 | 0.0345 | 0.2619 | 1,163.9585 | 0.161361 | -382.053687 | -382.045863 | -382.044919 | -382.085848 | 30.708 | CN1C2CC1C(C2)C#N | CN1C2CC(C#N)C1C2 | false | CCC1CC2CC1C2C | C1CC2CC1N2 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
81,814 | 2.14161 | 1.71579 | 1.16539 | 3.1029 | 78.01 | -0.2351 | 0.0469 | 0.282 | 1,101.9739 | 0.14615 | -401.872136 | -401.863304 | -401.86236 | -401.905309 | 33.998 | CC12NC1C(O)C2C#C | C#CC1C(O)C2NC12C | false | CCC1C(C)C2CC12C | C1CC2NC12 | 123.155 | 33.6585 | -0.6592 | 2 | 2 |
124,734 | 2.53857 | 1.53191 | 0.98895 | 1.4064 | 74.83 | -0.1968 | 0.0272 | 0.2239 | 1,174.8725 | 0.149968 | -435.284802 | -435.276295 | -435.275351 | -435.317795 | 32.765 | CC([NH3+])C1=NNC=C1[O-] | CC([NH3+])c1n[nH]cc1[O-] | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 127.147 | 29.3368 | -1.2138 | 2 | 2 |
92,211 | 2.54024 | 2.0516 | 1.68767 | 2.5301 | 72.96 | -0.2537 | 0.0708 | 0.3245 | 892.939 | 0.162633 | -423.003106 | -422.996533 | -422.995589 | -423.033755 | 28.117 | OC1CC2OC3CC1C23 | OC1CC2OC3CC1C23 | true | CC1CC2CC3CC1C23 | C1CC2OC3CC1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
41,027 | 3.31537 | 1.84945 | 1.52507 | 0.7424 | 76.56 | -0.2241 | 0.0369 | 0.261 | 906.9861 | 0.148379 | -401.765948 | -401.759311 | -401.758366 | -401.796496 | 28.14 | C1CC23C1OC21CN3C1 | C1CC23C1OC21CN3C1 | true | C1CC23C1CC21CC3C1 | C1CC23C1OC21CN3C1 | 123.155 | 31.142 | -0.0142 | 2 | 0 |
65,167 | 2.46065 | 1.32988 | 1.17466 | 2.721 | 81.9 | -0.229 | 0.0402 | 0.2692 | 1,163.6596 | 0.158035 | -381.977065 | -381.967911 | -381.966967 | -382.011043 | 34.757 | CC1(CN1)C1NC1C#C | C#CC1NC1C1(C)CN1 | false | CCC1CC1C1(C)CC1 | C1NC1C1CN1 | 122.171 | 35.9524 | -0.6781 | 2 | 2 |
93,548 | 3.46513 | 1.27296 | 0.97449 | 2.5657 | 72.07 | -0.2567 | -0.0128 | 0.2439 | 1,181.6728 | 0.137837 | -455.19499 | -455.186909 | -455.185965 | -455.227972 | 30.155 | CC1COC(=O)NC=N1 | CC1COC(=O)NC=N1 | true | CC1CCCC(C)CC1 | O=C1NC=NCCO1 | 128.131 | 32.4377 | 0.143 | 3 | 1 |
111,818 | 2.37615 | 1.48407 | 1.06222 | 1.7939 | 78.92 | -0.2272 | -0.0253 | 0.2019 | 1,196.4878 | 0.170705 | -403.121961 | -403.113182 | -403.112238 | -403.156149 | 32.533 | CCC1N2CCC2C1=O | CCC1C(=O)C2CCN12 | false | CCC1C(C)C2CCC12 | O=C1CN2CCC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
73,128 | 2.40673 | 1.84349 | 1.57019 | 2.8976 | 73.51 | -0.24 | 0.0778 | 0.3178 | 961.2737 | 0.160084 | -423.00301 | -422.995486 | -422.994542 | -423.034658 | 29.998 | CC12COC1CC1OC21 | CC12COC1CC1OC12 | false | CC12CCC1CC1CC12 | C1C2OCC2C2OC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
50,830 | 4.7464 | 0.84341 | 0.76979 | 0.9447 | 68.57 | -0.2602 | -0.0335 | 0.2267 | 1,443.5191 | 0.123443 | -475.024246 | -475.01543 | -475.014486 | -475.059778 | 29.728 | N=COC(=O)C1COC1 | N=COC(=O)C1COC1 | true | CCCC(C)C1CCC1 | C1COC1 | 129.115 | 29.1847 | -0.21693 | 4 | 1 |
31,255 | 2.68573 | 1.22689 | 0.8782 | 3.2759 | 77.82 | -0.1739 | 0.0319 | 0.2058 | 1,314.3218 | 0.148796 | -435.288266 | -435.278933 | -435.277989 | -435.323258 | 33.271 | CNC1=C(CO)NC=N1 | CNc1nc[nH]c1CO | false | CCC1CCCC1CC | c1c[nH]cn1 | 127.147 | 34.0572 | -0.0563 | 3 | 3 |
113,280 | 2.69554 | 1.08301 | 0.86587 | 2.717 | 77.39 | -0.2611 | -0.0447 | 0.2164 | 1,364.9308 | 0.1315 | -421.778572 | -421.768831 | -421.767886 | -421.813715 | 34.599 | CCC1OC1(C=O)C#C | C#CC1(C=O)OC1CC | false | CCC1CC1(CC)CC | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
92,926 | 2.92131 | 1.21587 | 0.90984 | 2.6503 | 73.6 | -0.2455 | -0.0261 | 0.2194 | 1,262.3007 | 0.147274 | -439.115379 | -439.106808 | -439.105864 | -439.149134 | 31.355 | CC1CC(C=O)N=CO1 | CC1CC(C=O)N=CO1 | true | CCC1CCCC(C)C1 | C1=NCCCO1 | 127.143 | 33.508 | 0.391 | 3 | 0 |
112,119 | 2.08323 | 1.4961 | 1.01332 | 0.986 | 87.79 | -0.2408 | 0.023 | 0.2638 | 1,291.0477 | 0.206115 | -388.30601 | -388.296605 | -388.295661 | -388.339976 | 36.093 | CCC1C=CCOC1C | CCC1C=CCOC1C | true | CCC1CCCCC1C | C1=CCOCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
77,586 | 2.66123 | 1.41025 | 1.2014 | 1.6372 | 83.39 | -0.2201 | 0.0738 | 0.2939 | 1,154.5433 | 0.182388 | -383.204027 | -383.195118 | -383.194174 | -383.237051 | 34.767 | CC1C2(C)NC2C11CN1 | CC1C2(C)NC2C12CN2 | false | CC1C2(C)CC2C12CC2 | C1NC12CC1NC12 | 124.187 | 35.2264 | -0.2914 | 2 | 2 |
28,731 | 3.37725 | 1.18972 | 0.88202 | 2.2648 | 78.72 | -0.1693 | 0.0063 | 0.1755 | 1,248.386 | 0.126347 | -434.125331 | -434.116961 | -434.116017 | -434.158456 | 31.28 | NC1=CC=C(NC=O)N1 | Nc1ccc(NC=O)[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.131 | 34.8918 | 0.1652 | 2 | 3 |
68,003 | 2.92231 | 1.68141 | 1.27364 | 3.086 | 71.08 | -0.2332 | -0.0127 | 0.2205 | 983.6851 | 0.136634 | -421.817731 | -421.810555 | -421.809611 | -421.849047 | 29.242 | OC12CC(=O)C3CC1C23 | O=C1CC2(O)C3CC1C32 | false | CC1CC2(C)C3CC1C32 | O=C1CC2C3CC1C23 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
86,343 | 2.1577 | 1.59636 | 1.07164 | 1.0314 | 75.31 | -0.2235 | 0.0693 | 0.2928 | 1,170.6347 | 0.169978 | -440.227023 | -440.217914 | -440.21697 | -440.261001 | 33.812 | CN1CC(O)C1C1CO1 | CN1CC(O)C1C1CO1 | true | CC1CC(C)C1C1CC1 | C1CC(C2CO2)N1 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
32,776 | 3.05884 | 0.99645 | 0.79604 | 1.6115 | 75.61 | -0.1832 | 0.0448 | 0.228 | 1,412.8653 | 0.147642 | -439.110389 | -439.100924 | -439.09998 | -439.145625 | 34.274 | OCCC1=C(O)C=CN1 | OCCc1[nH]ccc1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 127.143 | 33.2473 | 0.2551 | 2 | 3 |
25,845 | 3.90175 | 1.23469 | 0.94701 | 1.7717 | 75.26 | -0.2527 | -0.0478 | 0.2049 | 1,162.8187 | 0.115753 | -416.901648 | -416.894223 | -416.893279 | -416.933921 | 28.121 | NC(=O)C1=CN=CC=C1 | NC(=O)c1cccnc1 | false | CC(C)C1CCCCC1 | c1ccncc1 | 122.127 | 32.7549 | 0.1805 | 2 | 1 |
3,121 | 6.04295 | 2.211 | 1.90681 | 4.5343 | 59.04 | -0.2626 | -0.0035 | 0.2591 | 671.8379 | 0.103247 | -303.463214 | -303.457301 | -303.456357 | -303.492835 | 22.067 | N#CC12CN1CC2 | N#CC12CCN1C2 | false | CCC12CCC1C2 | C1CN2CC12 | 94.117 | 24.534 | -0.03192 | 2 | 0 |
122,577 | 4.794 | 0.76766 | 0.70756 | 2.2905 | 75.89 | -0.2473 | 0.0246 | 0.2719 | 1,627.3313 | 0.171066 | -440.290691 | -440.281391 | -440.280447 | -440.32645 | 32.743 | CCOCC1CN=CO1 | CCOCC1CN=CO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
38,105 | 2.6034 | 2.24211 | 1.65246 | 1.6195 | 80.35 | -0.2072 | 0.005 | 0.2123 | 871.5713 | 0.151236 | -364.757139 | -364.750835 | -364.749891 | -364.787197 | 27.646 | C1C2C=CC11NC1C=C2 | C1=CC2NC23C=CC1C3 | false | C1CC2CC23CCC1C3 | C1=CC2NC23C=CC1C3 | 119.167 | 36.0417 | 0.8429 | 1 | 1 |
101,186 | 3.78054 | 0.93241 | 0.86823 | 0.6806 | 71.48 | -0.2427 | 0.0548 | 0.2975 | 1,362.5091 | 0.158575 | -460.072837 | -460.064257 | -460.063313 | -460.106683 | 32.617 | OCC(O)C1C2CC1O2 | OCC(O)C1C2CC1O2 | true | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
76,824 | 2.73069 | 1.58624 | 1.20555 | 2.6185 | 76.06 | -0.2237 | 0.0159 | 0.2396 | 1,074.262 | 0.160712 | -419.190456 | -419.18208 | -419.181136 | -419.223313 | 31.721 | CC1C(O)C2=NCCN12 | CC1C(O)C2=NCCN21 | false | CC1C(C)C2CCCC12 | C1CN2CCC2=N1 | 126.159 | 34.4768 | -0.5365 | 3 | 1 |
35,241 | 3.59458 | 1.11799 | 0.96335 | 4.2148 | 76.56 | -0.2869 | -0.0011 | 0.2858 | 1,237.1798 | 0.148401 | -401.960159 | -401.952005 | -401.95106 | -401.99377 | 30.6 | N#CC1OC11CCCC1 | N#CC1OC12CCCC2 | false | CCC1CC12CCCC2 | C1CCC2(C1)CO2 | 123.155 | 31.685 | 1.22158 | 2 | 0 |
85,940 | 2.40347 | 1.27473 | 1.08566 | 1.372 | 88.05 | -0.256 | 0.0705 | 0.3265 | 1,301.6268 | 0.228309 | -389.519599 | -389.509465 | -389.508521 | -389.553768 | 40.067 | CC1CC(C)(O)CC1C | CC1CC(C)(O)CC1C | true | CC1CC(C)(C)CC1C | C1CCCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
51,733 | 3.39531 | 0.9621 | 0.82142 | 2.5358 | 73.3 | -0.2467 | -0.0272 | 0.2194 | 1,383.7721 | 0.146173 | -439.037844 | -439.028983 | -439.028039 | -439.072811 | 31.493 | O=CCC1OCC11CN1 | O=CCC1OCC12CN2 | false | CCCC1CCC12CC2 | C1NC12COC2 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
130,815 | 8.47185 | 0.67619 | 0.62621 | 3.8978 | 72.86 | -0.2835 | -0.1006 | 0.1829 | 1,603.9641 | 0.065394 | -451.510215 | -451.502644 | -451.5017 | -451.544117 | 24.99 | O=CC#CC1=NOC=N1 | O=CC#Cc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 122.083 | 27.24 | -0.38 | 4 | 0 |
22,996 | 2.23765 | 1.28836 | 0.99998 | 2.4265 | 75.48 | -0.231 | -0.0054 | 0.2256 | 1,257.7859 | 0.157515 | -456.270395 | -456.260718 | -456.259774 | -456.305187 | 35.586 | CC(O)C1NCC1=NO | CC(O)C1NCC1=NO | true | CCC1CCC1C(C)C | N=C1CNC1 | 130.147 | 32.693 | -0.8308 | 4 | 3 |
97,834 | 4.03782 | 0.68774 | 0.62469 | 2.949 | 76.33 | -0.2435 | 0.0168 | 0.2603 | 1,735.4826 | 0.12339 | -437.86503 | -437.855599 | -437.854655 | -437.901986 | 32.249 | OCC#CC1CNC1=O | O=C1NCC1C#CCO | false | CCCCC1CCC1C | O=C1CCN1 | 125.127 | 31.3615 | -1.2719 | 2 | 2 |
105,611 | 1.80887 | 1.68027 | 1.22933 | 4.1532 | 62.06 | -0.2703 | -0.0567 | 0.2136 | 1,066.9488 | 0.110447 | -494.914276 | -494.905283 | -494.904338 | -494.948868 | 30.758 | OCC1(COC1=O)C=O | O=CC1(CO)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 130.099 | 26.5418 | -1.2792 | 4 | 1 |
33,281 | 3.38123 | 0.83811 | 0.7053 | 5.8999 | 85.66 | -0.266 | -0.0529 | 0.2131 | 1,503.41 | 0.087893 | -378.386071 | -378.377511 | -378.376567 | -378.419869 | 30.707 | C#CC1(CN1)C#CC#N | C#CC1(C#CC#N)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 116.123 | 32.9557 | -0.51142 | 2 | 1 |
51,156 | 3.24324 | 1.26805 | 1.06051 | 4.0252 | 63.38 | -0.2615 | -0.0108 | 0.2507 | 1,093.9819 | 0.100464 | -473.832789 | -473.825062 | -473.824118 | -473.865826 | 28.056 | O=CNC12CC1OC2=O | O=CNC12CC1OC2=O | true | CCCC12CC1CC2C | O=C1OC2CC12 | 127.099 | 26.4277 | -1.1997 | 3 | 1 |
56,818 | 2.37537 | 1.25068 | 0.94752 | 1.3323 | 81.88 | -0.2202 | 0.0278 | 0.248 | 1,299.2484 | 0.167404 | -403.070267 | -403.059712 | -403.058768 | -403.105989 | 38.192 | CC1C(C(O)C#C)N1C | C#CC(O)C1C(C)N1C | false | CCC(C)C1C(C)C1C | C1CN1 | 125.171 | 35.8528 | -0.317 | 2 | 1 |
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