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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
44,981 | 3.74612 | 1.20362 | 1.03752 | 3.2698 | 76.09 | -0.2434 | 0.021 | 0.2645 | 1,136.7672 | 0.124423 | -400.747442 | -400.739596 | -400.738651 | -400.779724 | 30.713 | O=C1CC2(CC2N1)C#C | C#CC12CC(=O)NC1C2 | false | CCC12CC(C)CC1C2 | O=C1CC2CC2N1 | 121.139 | 32.4307 | -0.1018 | 1 | 1 |
102,529 | 2.06041 | 1.1305 | 0.81676 | 2.6999 | 89.36 | -0.2439 | -0.0175 | 0.2264 | 1,524.2394 | 0.226005 | -389.512412 | -389.5008 | -389.499856 | -389.549871 | 41.51 | CCC(CC)C(C)C=O | CCC(CC)C(C)C=O | true | CCC(C)C(CC)CC | 128.215 | 39.3 | 2.2576 | 1 | 0 |
|
97,719 | 4.97262 | 0.68923 | 0.66296 | 1.4114 | 92.29 | -0.2283 | 0.0384 | 0.2667 | 1,795.6313 | 0.170787 | -365.951154 | -365.941847 | -365.940903 | -365.987622 | 33.966 | CCC#CC12CCC1N2 | CCC#CC12CCC1N2 | true | CCCCC12CCC1C2 | C1CC2NC12 | 121.183 | 36.9557 | 0.9042 | 1 | 1 |
109,781 | 2.54354 | 1.12254 | 1.03641 | 1.552 | 85.9 | -0.2558 | 0.0783 | 0.3341 | 1,338.6838 | 0.204705 | -388.257749 | -388.247727 | -388.246782 | -388.292867 | 37.053 | CCC1C(C)C1C1CO1 | CCC1C(C)C1C1CO1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CO1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
6,153 | 4.22967 | 1.08883 | 1.06604 | 1.2613 | 78.67 | -0.2608 | 0.078 | 0.3387 | 1,241.5266 | 0.198934 | -350.199808 | -350.190434 | -350.18949 | -350.233505 | 35.365 | CC1(C)CC(CO)C1 | CC1(C)CC(CO)C1 | true | CCC1CC(C)(C)C1 | C1CCC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
2,762 | 4.58441 | 2.3172 | 1.74353 | 4.6699 | 54.37 | -0.2601 | 0.0091 | 0.2692 | 701.7786 | 0.102626 | -340.612805 | -340.606107 | -340.605162 | -340.643702 | 23.888 | OC1CNC1C#N | N#CC1NCC1O | false | CCC1CCC1C | C1CNC1 | 98.105 | 23.4105 | -1.15732 | 3 | 2 |
118,283 | 4.58009 | 0.50884 | 0.47548 | 3.531 | 84.21 | -0.2485 | -0.0194 | 0.2291 | 2,262.4785 | 0.202516 | -425.435692 | -425.424205 | -425.423261 | -425.474012 | 39.598 | CC(CCO)CCC=O | CC(CCO)CCC=O | true | CCCCC(C)CCC | 130.187 | 36.1648 | 0.984 | 2 | 1 |
|
15,326 | 3.22581 | 1.31767 | 0.99745 | 4.3121 | 71.92 | -0.2556 | 0.0046 | 0.2602 | 1,150.0381 | 0.106222 | -341.541002 | -341.532562 | -341.531618 | -341.576194 | 28.506 | CC#CC1NC1C#N | CC#CC1NC1C#N | true | CCCC1CC1CC | C1CN1 | 106.128 | 29.7747 | -0.12632 | 2 | 1 |
80,356 | 3.39793 | 1.31393 | 1.14558 | 1.9322 | 72.19 | -0.2488 | 0.0128 | 0.2616 | 1,078.9641 | 0.135971 | -417.965868 | -417.957646 | -417.956702 | -417.998292 | 31.867 | CC1(NC2C(O)C12)C#N | CC1(C#N)NC2C(O)C21 | false | CCC1(C)CC2C(C)C21 | C1NC2CC12 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
49,336 | 2.34686 | 1.83506 | 1.03886 | 5.413 | 66.11 | -0.2561 | -0.043 | 0.2131 | 1,055.8957 | 0.101839 | -470.070071 | -470.06222 | -470.061275 | -470.102825 | 28.356 | N=C1NCC(=O)N1C=O | N=C1NCC(=O)N1C=O | true | CCC1C(C)CCC1C | N=C1NCC(=O)N1 | 127.103 | 28.6394 | -1.49063 | 3 | 2 |
71,033 | 3.95971 | 1.64531 | 1.37548 | 0.7183 | 75.24 | -0.2248 | 0.059 | 0.2838 | 963.3953 | 0.147914 | -401.819788 | -401.812813 | -401.811869 | -401.850652 | 28.886 | CC12OC34CCN(C13)C24 | CC12OC34CCN(C13)C24 | true | CC12CC34CCC(C13)C24 | C1CC23OC4C2N1C43 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
57,777 | 3.4545 | 0.70977 | 0.65737 | 1.4211 | 86.72 | -0.2353 | 0.0257 | 0.261 | 1,787.707 | 0.168639 | -403.096089 | -403.08558 | -403.084636 | -403.132797 | 37.699 | CC(O)C#CC1(C)CN1 | CC(O)C#CC1(C)CN1 | true | CC(C)CCC1(C)CC1 | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
18,182 | 4.25533 | 1.89357 | 1.53599 | 1.5216 | 71.18 | -0.2274 | 0.0039 | 0.2312 | 828.7534 | 0.119243 | -325.461672 | -325.454964 | -325.45402 | -325.492347 | 26.386 | C#CC1C=CC2CN12 | C#CC1C=CC2CN12 | true | CCC1CCC2CC12 | C1=CC2CN2C1 | 105.14 | 32.255 | 0.2422 | 1 | 0 |
108,042 | 3.49146 | 1.29846 | 1.17473 | 0.1933 | 88.62 | -0.2519 | 0.084 | 0.3358 | 1,179.373 | 0.207376 | -351.125604 | -351.11748 | -351.116536 | -351.158004 | 33.124 | CCC12CC3CC(C1)C23 | CCC12CC3CC(C1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CC3CC1C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
55,389 | 3.22993 | 1.07807 | 0.92823 | 2.4747 | 84.23 | -0.2382 | -0.0086 | 0.2297 | 1,337.8236 | 0.182699 | -387.134172 | -387.125002 | -387.124058 | -387.169067 | 34.027 | CC(=O)C1CCC=CC1 | CC(=O)C1CC=CCC1 | false | CC(C)C1CCCCC1 | C1=CCCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
88,985 | 3.81306 | 0.78552 | 0.75461 | 2.7346 | 84 | -0.2236 | 0.0845 | 0.3081 | 1,628.3638 | 0.192422 | -404.295979 | -404.286075 | -404.285131 | -404.331565 | 36.286 | CC1OC1CC1CN1C | CC1OC1CC1CN1C | true | CC1CC1CC1CC1C | C1NC1CC1CO1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
102,377 | 1.67993 | 1.47594 | 1.04603 | 3.2348 | 81.85 | -0.2807 | 0.0315 | 0.3122 | 1,301.1872 | 0.192327 | -404.370186 | -404.359235 | -404.358291 | -404.405986 | 39.629 | CCC(CC)(CO)C#N | CCC(C#N)(CC)CO | false | CCC(CC)(CC)CC | 127.187 | 35.7138 | 1.30868 | 2 | 1 |
|
48,100 | 2.91254 | 1.25717 | 1.03075 | 2.7708 | 74.68 | -0.2552 | -0.0687 | 0.1865 | 1,148.916 | 0.110418 | -416.747535 | -416.738797 | -416.737853 | -416.781403 | 31.414 | N=C(C=O)N1CC1C#C | C#CC1CN1C(=N)C=O | false | CCC(C)C1CC1CC | C1CN1 | 122.127 | 33.1177 | -0.52003 | 2 | 1 |
19,883 | 3.31237 | 2.3333 | 2.06044 | 3.1233 | 62.37 | -0.2333 | 0.0692 | 0.3025 | 733.6457 | 0.132383 | -383.70825 | -383.702132 | -383.701188 | -383.73819 | 25.186 | OC1C2CC3OC3C12 | OC1C2CC3OC3C12 | true | CC1C2CC3CC3C12 | C1C2CC2C2OC12 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
122,277 | 2.69277 | 0.84016 | 0.71399 | 3.108 | 80.37 | -0.2488 | -0.0156 | 0.2332 | 1,631.1955 | 0.180421 | -424.223863 | -424.21366 | -424.212716 | -424.259799 | 36.58 | OCCCC1(CC1)C=O | O=CC1(CCCO)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 128.171 | 34.0508 | 0.738 | 2 | 1 |
132,111 | 3.17042 | 1.44139 | 0.9909 | 6.2646 | 63.73 | -0.2279 | -0.0594 | 0.1685 | 1,052.4703 | 0.075825 | -513.960834 | -513.952732 | -513.951788 | -513.994336 | 28.583 | NC1=C(F)C=NC(=O)O1 | Nc1oc(=O)ncc1F | false | CC1CCC(C)C(C)C1 | O=c1nccco1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
114,252 | 4.88859 | 0.85205 | 0.83689 | 2.2456 | 84.08 | -0.2102 | 0.0785 | 0.2887 | 1,502.9 | 0.193471 | -404.306709 | -404.297465 | -404.296521 | -404.341307 | 34.318 | CCN1CC2(CCO2)C1 | CCN1CC2(CCO2)C1 | true | CCC1CC2(CCC2)C1 | C1CC2(CNC2)O1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
39,284 | 2.59101 | 2.01511 | 1.45199 | 1.5675 | 79.47 | -0.2384 | 0.0703 | 0.3086 | 969.6245 | 0.187162 | -387.101568 | -387.0948 | -387.093856 | -387.132581 | 28.591 | C1C2CCC3OCC1C23 | C1CC2OCC3CC1C32 | false | C1CC2CC3CCC1C23 | C1CC2OCC3CC1C32 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
53,365 | 3.44766 | 0.92053 | 0.84703 | 4.5246 | 75.29 | -0.2516 | 0.018 | 0.2697 | 1,414.7678 | 0.123879 | -437.878197 | -437.869309 | -437.868365 | -437.914182 | 30.596 | CC#CC1COC(=N)O1 | CC#CC1COC(=N)O1 | true | CCCC1CCC(C)C1 | N=C1OCCO1 | 125.127 | 32.0017 | 0.35987 | 3 | 1 |
57,465 | 2.41863 | 1.36076 | 1.10212 | 3.387 | 82.2 | -0.2444 | 0.0354 | 0.2797 | 1,218.1402 | 0.192718 | -404.384056 | -404.374028 | -404.373084 | -404.418493 | 37.815 | CC(C)(C)C1CNC1=O | CC(C)(C)C1CNC1=O | true | CC1CCC1C(C)(C)C | O=C1CCN1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
75,856 | 3.40803 | 1.25067 | 0.94842 | 3.6187 | 79.24 | -0.2135 | -0.0351 | 0.1784 | 1,167.6861 | 0.11253 | -416.811233 | -416.802632 | -416.801688 | -416.844516 | 31.958 | NC1C(=O)NC=C1C#C | C#CC1=CNC(=O)C1N | false | CCC1CCC(C)C1C | O=C1CC=CN1 | 122.127 | 33.0341 | -1.0394 | 2 | 2 |
57,954 | 2.79571 | 0.9946 | 0.85875 | 2.5579 | 82.82 | -0.2387 | -0.0188 | 0.2198 | 1,458.6768 | 0.192774 | -404.343017 | -404.332655 | -404.331711 | -404.379556 | 37.193 | CC(C)C(=O)CC1CN1 | CC(C)C(=O)CC1CN1 | true | CC(C)C(C)CC1CC1 | C1CN1 | 127.187 | 36.2527 | 0.5734 | 2 | 1 |
60,729 | 2.80224 | 1.03145 | 0.88179 | 0.9344 | 75.23 | -0.2556 | -0.0549 | 0.2006 | 1,356.6433 | 0.145634 | -439.08445 | -439.074794 | -439.073849 | -439.121075 | 33.307 | CC(C=O)C(=O)C1CN1 | CC(C=O)C(=O)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 127.143 | 32.0257 | -0.6377 | 3 | 1 |
27,882 | 1.78937 | 1.75755 | 0.89651 | 1.2579 | 87.79 | -0.2124 | 0.0058 | 0.2182 | 1,305.072 | 0.158984 | -385.975493 | -385.966248 | -385.965304 | -386.010992 | 34.018 | CC1=CC(O)=CC(C)=C1 | Cc1cc(C)cc(O)c1 | false | CC1CC(C)CC(C)C1 | c1ccccc1 | 122.167 | 37.5808 | 2.00904 | 1 | 1 |
124,512 | 3.54221 | 1.11945 | 1.04486 | 3.4604 | 79.65 | -0.2347 | -0.066 | 0.1687 | 1,224.2043 | 0.148281 | -398.149023 | -398.140507 | -398.139563 | -398.183101 | 31.007 | CC(C)C1=CN=NC=N1 | CC(C)c1cnncn1 | false | CC(C)C1CCCCC1 | c1cnncn1 | 123.159 | 33.916 | 0.995 | 3 | 0 |
87,046 | 2.50962 | 1.32897 | 1.06247 | 0.4586 | 82.57 | -0.2365 | 0.0303 | 0.2667 | 1,212.0258 | 0.158099 | -381.982782 | -381.973498 | -381.972554 | -382.016761 | 34.881 | CC1NC1(C#C)C1CN1 | C#CC1(C2CN2)NC1C | false | CCC1(C2CC2)CC1C | C1NC1C1CN1 | 122.171 | 35.9524 | -0.6781 | 2 | 2 |
56,405 | 4.11267 | 0.66707 | 0.60507 | 2.9229 | 76.68 | -0.273 | -0.0094 | 0.2636 | 1,764.3493 | 0.111571 | -416.743472 | -416.734128 | -416.733184 | -416.780122 | 31.918 | NC(C#N)C#CC1CO1 | N#CC(N)C#CC1CO1 | false | CCC(C)CCC1CC1 | C1CO1 | 122.127 | 31.1044 | -0.76052 | 3 | 1 |
42,483 | 4.5062 | 0.75819 | 0.67615 | 0.4947 | 73.96 | -0.2568 | -0.0445 | 0.2123 | 1,605.7973 | 0.122567 | -437.840871 | -437.831783 | -437.830839 | -437.87625 | 31.811 | O=C(OCC1CN1)C#C | C#CC(=O)OCC1CN1 | false | CCC(C)CCC1CC1 | C1CN1 | 125.127 | 31.5827 | -0.8654 | 3 | 1 |
863 | 6.44142 | 2.04316 | 1.57601 | 1.4242 | 64.74 | -0.1766 | 0.0551 | 0.2317 | 779.2426 | 0.126563 | -304.737186 | -304.729942 | -304.728998 | -304.768244 | 26.483 | CC1=CC=C(N)N1 | Cc1ccc(N)[nH]1 | false | CC1CCC(C)C1 | c1cc[nH]c1 | 96.133 | 29.9421 | 0.90532 | 1 | 2 |
102,917 | 1.78436 | 1.31011 | 0.88065 | 2.5603 | 73.12 | -0.2624 | -0.0416 | 0.2208 | 1,354.3493 | 0.144491 | -439.095361 | -439.085279 | -439.084335 | -439.131621 | 34.551 | CCC(OCC#N)C=O | CCC(C=O)OCC#N | false | CCCCC(CC)CC | 127.143 | 31.708 | 0.50408 | 3 | 0 |
|
59,867 | 3.00795 | 0.92013 | 0.78793 | 3.4871 | 85.19 | -0.2255 | 0.0657 | 0.2912 | 1,584.9212 | 0.203682 | -421.651807 | -421.640234 | -421.63929 | -421.688993 | 40.631 | CC(C)NC(=O)N(C)C | CC(C)NC(=O)N(C)C | true | CC(C)CC(C)C(C)C | 130.191 | 37.3547 | 0.666 | 1 | 1 |
|
61,245 | 3.39045 | 0.8335 | 0.7798 | 2.6146 | 81.95 | -0.245 | 0.0506 | 0.2957 | 1,541.6575 | 0.168003 | -403.08526 | -403.074803 | -403.073859 | -403.121443 | 37.737 | CC1NC1C(O)CC#C | C#CCC(O)C1NC1C | false | CCCC(C)C1CC1C | C1CN1 | 125.171 | 35.8425 | -0.2691 | 2 | 2 |
114,101 | 2.8607 | 1.22139 | 1.02808 | 1.4755 | 85.72 | -0.2336 | 0.0815 | 0.3151 | 1,305.2304 | 0.204978 | -388.276392 | -388.266963 | -388.266019 | -388.310678 | 36.06 | CCC1OC2(C)CCC12 | CCC1OC2(C)CCC12 | true | CCC1CC2(C)CCC12 | C1CC2OCC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
53,005 | 4.23211 | 0.93421 | 0.86344 | 1.2086 | 88.25 | -0.2179 | 0.0088 | 0.2266 | 1,413.0337 | 0.147266 | -364.767425 | -364.758798 | -364.757853 | -364.801885 | 31.871 | CC#CC12CN1CC=C2 | CC#CC12C=CCN1C2 | false | CCCC12CCCC1C2 | C1=CC2CN2C1 | 119.167 | 36.894 | 0.6339 | 1 | 0 |
5,533 | 3.14446 | 1.9142 | 1.23558 | 1.4538 | 72.73 | -0.1756 | 0.0403 | 0.2159 | 988.3871 | 0.142295 | -363.887451 | -363.879094 | -363.87815 | -363.92074 | 29.916 | CNC1=C(C)C=CO1 | CNc1occc1C | false | CCC1CCCC1C | c1ccoc1 | 111.144 | 32.9917 | 1.62972 | 2 | 1 |
83,524 | 2.76668 | 1.72126 | 1.57941 | 1.5844 | 76.45 | -0.2278 | 0.0765 | 0.3042 | 951.6403 | 0.175115 | -403.131638 | -403.1246 | -403.123656 | -403.162496 | 29.936 | OC1C2CCC1C1NC21 | OC1C2CCC1C1NC21 | true | CC1C2CCC1C1CC21 | C1CC2CC1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
64,774 | 2.87774 | 1.17366 | 1.04382 | 4.4124 | 78.18 | -0.2634 | 0.0277 | 0.2911 | 1,225.664 | 0.171462 | -403.175329 | -403.166259 | -403.165314 | -403.209645 | 33.521 | CC1(CC#N)CCOC1 | CC1(CC#N)CCOC1 | true | CCCC1(C)CCCC1 | C1CCOC1 | 125.171 | 33.773 | 1.32668 | 2 | 0 |
77,607 | 1.92969 | 1.72047 | 1.66971 | 3.0034 | 68.52 | -0.2207 | -0.0054 | 0.2152 | 971.74 | 0.134212 | -458.937329 | -458.928718 | -458.927774 | -458.969817 | 33.447 | OC1C2(O)CC=CC12O | OC1C2(O)C=CCC12O | false | CC1C2(C)CCCC12C | C1=CC2CC2C1 | 128.127 | 29.6634 | -1.217 | 3 | 3 |
22,696 | 2.72807 | 1.3135 | 1.02689 | 4.1828 | 75.44 | -0.2577 | 0.0127 | 0.2704 | 1,143.805 | 0.112825 | -416.716598 | -416.708824 | -416.70788 | -416.749031 | 29.349 | ON=C1C2CC1(C2)C#N | N#CC12CC(C1)C2=NO | false | CCC1C2CC1(CC)C2 | N=C1C2CC1C2 | 122.127 | 29.9915 | 0.75018 | 3 | 1 |
116,870 | 4.00424 | 0.55121 | 0.50837 | 3.1429 | 86.6 | -0.267 | 0.0072 | 0.2742 | 2,186.5714 | 0.157973 | -382.050646 | -382.03988 | -382.038935 | -382.088824 | 36.913 | CCCC#CC(N)C#N | CCCC#CC(N)C#N | true | CCCCCC(C)CC | 122.171 | 36.2724 | 0.64078 | 2 | 1 |
|
49,919 | 4.44237 | 0.83672 | 0.76082 | 1.038 | 76.74 | -0.2553 | -0.0422 | 0.2131 | 1,441.1919 | 0.134599 | -421.852286 | -421.843652 | -421.842708 | -421.88731 | 30.463 | O=CC1CC(C=O)C=C1 | O=CC1C=CC(C=O)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 124.139 | 32.865 | 0.5765 | 2 | 0 |
65,415 | 3.80006 | 0.85844 | 0.77955 | 3.1539 | 75.34 | -0.2887 | -0.0034 | 0.2852 | 1,427.3712 | 0.123678 | -396.933791 | -396.924618 | -396.923674 | -396.968429 | 32.358 | CC1(NC1CC#N)C#N | CC1(C#N)NC1CC#N | false | CCCC1CC1(C)CC | C1CN1 | 121.143 | 31.1717 | 0.15416 | 3 | 1 |
35,558 | 3.45662 | 1.27159 | 1.06903 | 1.7205 | 80.64 | -0.2432 | -0.001 | 0.2422 | 1,145.2576 | 0.13579 | -384.617734 | -384.60998 | -384.609036 | -384.650105 | 30.085 | C#CC1OC2CCC=C12 | C#CC1OC2CCC=C12 | true | CCC1CC2CCCC12 | C1=C2COC2CC1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
90,885 | 2.37932 | 1.97195 | 1.44931 | 1.908 | 77.04 | -0.2303 | 0.0651 | 0.2953 | 981.3937 | 0.172181 | -403.122316 | -403.114378 | -403.113434 | -403.154187 | 32.051 | CC12CC3C(CC1O)N23 | CC12CC3C(CC1O)N32 | false | CC1CC2C3CC1(C)C23 | C1CC2C3CC1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
64,225 | 3.12338 | 0.97428 | 0.90842 | 2.3163 | 84.86 | -0.2433 | 0.0544 | 0.2976 | 1,403.4409 | 0.17949 | -387.044662 | -387.034559 | -387.033614 | -387.080017 | 37.346 | CC1(C)COC1CC#C | C#CCC1OCC1(C)C | false | CCCC1CCC1(C)C | C1COC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
107,054 | 3.61057 | 1.03341 | 0.92352 | 0.2198 | 92.53 | -0.2521 | 0.0859 | 0.338 | 1,424.8617 | 0.229982 | -352.375117 | -352.365623 | -352.364678 | -352.408985 | 37.383 | CCC12CC1C(C)CC2 | CCC12CCC(C)C1C2 | false | CCC12CCC(C)C1C2 | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
32,824 | 3.04694 | 1.23982 | 0.92741 | 1.9871 | 75.43 | -0.1744 | 0.0421 | 0.2165 | 1,240.2993 | 0.148288 | -439.107976 | -439.099118 | -439.098174 | -439.142076 | 33.202 | NC1=C(CCO)C=CO1 | Nc1occc1CCO | false | CCCC1CCCC1C | c1ccoc1 | 127.143 | 33.9102 | 0.3966 | 3 | 2 |
111,976 | 2.3622 | 1.32 | 1.07579 | 2.3598 | 79.53 | -0.2516 | -0.002 | 0.2497 | 1,234.4985 | 0.182927 | -424.236646 | -424.227441 | -424.226497 | -424.270581 | 35.353 | CCC1C=CC(O)C1O | CCC1C=CC(O)C1O | true | CCC1CCC(C)C1C | C1=CCCC1 | 128.171 | 34.9346 | 0.3042 | 2 | 2 |
89,599 | 4.80838 | 0.96559 | 0.89324 | 3.0101 | 76.04 | -0.2485 | 0.0286 | 0.277 | 1,316.529 | 0.146705 | -401.928374 | -401.919743 | -401.918798 | -401.962001 | 32.144 | CC1OC2(CC#N)CC12 | CC1OC2(CC#N)CC12 | true | CCCC12CC(C)C1C2 | C1OC2CC12 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
128,685 | 3.24386 | 1.25578 | 0.91647 | 1.3699 | 72.51 | -0.1967 | 0.0491 | 0.2458 | 1,241.9022 | 0.137521 | -451.32711 | -451.317714 | -451.31677 | -451.360987 | 33.973 | COC1=NNC(N)=C1N | COc1n[nH]c(N)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 128.135 | 33.9645 | -0.4173 | 4 | 3 |
52,854 | 3.54424 | 0.87918 | 0.85454 | 2.9942 | 80.72 | -0.2412 | 0.0393 | 0.2805 | 1,464.1636 | 0.157746 | -423.00249 | -422.992636 | -422.991691 | -423.039312 | 34.745 | CC#CC1(O)CCOC1 | CC#CC1(O)CCOC1 | true | CCCC1(C)CCCC1 | C1CCOC1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
109,593 | 1.97626 | 1.60184 | 1.14292 | 1.7146 | 74.11 | -0.2473 | 0.0487 | 0.296 | 1,176.3208 | 0.181043 | -461.336475 | -461.326503 | -461.325559 | -461.371086 | 37.057 | COC1C(O)C(C)C1O | COC1C(O)C(C)C1O | true | CCC1C(C)C(C)C1C | C1CCC1 | 132.159 | 31.9746 | -0.6271 | 3 | 2 |
101,723 | 3.22076 | 0.77444 | 0.71447 | 2.509 | 86.68 | -0.2199 | 0.0669 | 0.2868 | 1,727.2045 | 0.215273 | -405.518133 | -405.507252 | -405.506307 | -405.554596 | 39.855 | CCC(O)CC1CN1C | CCC(O)CC1CN1C | true | CCC(C)CC1CC1C | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
101,089 | 2.15225 | 1.3716 | 0.96163 | 1.6119 | 72.33 | -0.2611 | -0.0432 | 0.2178 | 1,267.2019 | 0.156098 | -460.151153 | -460.14136 | -460.140416 | -460.186033 | 35.432 | CCC(O)C1(CO1)C=O | CCC(O)C1(C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
33,026 | 4.59843 | 0.85588 | 0.76873 | 2.3797 | 81.18 | -0.2498 | -0.0218 | 0.2281 | 1,465.8866 | 0.149719 | -402.003166 | -401.99482 | -401.993876 | -402.037142 | 30.518 | OCCC1=CN=CC=C1 | OCCc1cccnc1 | false | CCCC1CCCCC1 | c1ccncc1 | 123.155 | 35.0268 | 0.6164 | 2 | 1 |
118,831 | 3.04528 | 0.88334 | 0.77394 | 3.8103 | 79.08 | -0.2359 | 0.0634 | 0.2992 | 1,544.2092 | 0.192907 | -441.452177 | -441.441573 | -441.440628 | -441.488422 | 38.551 | CC1(CCO)NC1CO | CC1(CCO)NC1CO | true | CCCC1(C)CC1CC | C1CN1 | 131.175 | 34.1173 | -0.9084 | 3 | 3 |
95,213 | 2.38989 | 1.65554 | 1.15899 | 1.2339 | 84.74 | -0.243 | 0.0778 | 0.3209 | 1,159.5801 | 0.207394 | -388.291422 | -388.282736 | -388.281792 | -388.324282 | 34.88 | CC1OCC2CC2C1C | CC1OCC2CC2C1C | true | CC1CCC2CC2C1C | C1CC2CC2CO1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
86,152 | 2.33764 | 1.65375 | 1.12984 | 2.6967 | 68.93 | -0.252 | 0.0182 | 0.2702 | 1,098.1167 | 0.148375 | -476.265228 | -476.256496 | -476.255552 | -476.298521 | 32.505 | CN1CC(O)C(O)C1=O | CN1CC(O)C(O)C1=O | true | CC1CC(C)C(C)C1C | O=C1CCCN1 | 131.131 | 29.6506 | -1.8198 | 3 | 2 |
53,085 | 3.87423 | 0.93956 | 0.7634 | 4.4752 | 82.12 | -0.2454 | -0.053 | 0.1924 | 1,449.2846 | 0.111854 | -420.657447 | -420.648822 | -420.647877 | -420.692971 | 29.861 | CC#CC1=CCOC1=O | CC#CC1=CCOC1=O | true | CCCC1CCCC1C | O=C1C=CCO1 | 122.123 | 32.492 | 0.4929 | 2 | 0 |
89,869 | 3.49355 | 1.02975 | 0.89588 | 4.59 | 82.48 | -0.2236 | 0.0269 | 0.2505 | 1,339.2946 | 0.159075 | -382.044061 | -382.035293 | -382.034349 | -382.077717 | 32.647 | CN1CC2(CC2C#N)C1 | CN1CC2(CC2C#N)C1 | true | CCC1CC12CC(C)C2 | C1CC12CNC2 | 122.171 | 33.65 | 0.46168 | 2 | 0 |
7,390 | 3.36001 | 0.98624 | 0.81405 | 0.0034 | 89.16 | -0.2941 | 0.0839 | 0.378 | 1,545.6439 | 0.244627 | -315.49024 | -315.479198 | -315.478254 | -315.526677 | 40.338 | CCCC(C)C(C)C | CCCC(C)C(C)C | true | CCCC(C)C(C)C | 114.232 | 38.91 | 3.0786 | 0 | 0 |
|
25,085 | 3.14889 | 1.6303 | 1.10488 | 4.1506 | 74.51 | -0.1835 | 0.043 | 0.2264 | 1,058.0227 | 0.139797 | -418.080186 | -418.072813 | -418.071868 | -418.112037 | 28.458 | O=C1NC=C2CCCN12 | O=c1[nH]cc2n1CCC2 | false | CC1CCC2CCCC12 | O=c1[nH]cc2n1CCC2 | 124.143 | 33.3737 | 0.1226 | 2 | 1 |
3,210 | 3.60275 | 3.42134 | 2.11899 | 4.2957 | 55.15 | -0.2488 | -0.0014 | 0.2474 | 620.7234 | 0.102267 | -340.578657 | -340.572451 | -340.571506 | -340.608586 | 23.075 | OC1C2CN2C1=N | N=C1C(O)C2CN12 | false | CC1C(C)C2CC12 | N=C1CC2CN12 | 98.105 | 24.2275 | -0.97763 | 2 | 2 |
105,688 | 3.08086 | 0.90698 | 0.80425 | 2.7017 | 76.65 | -0.252 | 0.0301 | 0.2821 | 1,487.6048 | 0.16962 | -440.296232 | -440.28635 | -440.285406 | -440.332231 | 35.243 | CCC1(CNC=O)CO1 | CCC1(CNC=O)CO1 | true | CCCCC1(CC)CC1 | C1CO1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
55,328 | 2.09301 | 1.61534 | 1.15615 | 5.24 | 69.31 | -0.2522 | -0.0016 | 0.2506 | 1,081.147 | 0.125872 | -434.082962 | -434.074545 | -434.073601 | -434.116399 | 30.937 | NC(=O)C1CNC1C#N | N#CC1NCC1C(N)=O | false | CCC1CCC1C(C)C | C1CNC1 | 125.131 | 30.0881 | -1.41672 | 3 | 2 |
20,165 | 3.41242 | 2.99403 | 2.12007 | 1.8027 | 67.36 | -0.2325 | 0.0013 | 0.2338 | 686.8743 | 0.133538 | -346.574824 | -346.56936 | -346.568416 | -346.604029 | 23.081 | C1C2OC3C=CC1C23 | C1=CC2OC3CC1C23 | false | C1CC2CC3CC1C23 | C1=CC2OC3CC1C23 | 108.14 | 29.398 | 0.9597 | 1 | 0 |
58,081 | 1.83605 | 1.71159 | 1.12512 | 5.1175 | 70.85 | -0.2897 | -0.0069 | 0.2828 | 1,120.8011 | 0.12007 | -437.847378 | -437.837354 | -437.83641 | -437.881794 | 36.458 | CC(O)C(O)(C#C)C#N | C#CC(O)(C#N)C(C)O | false | CCC(C)(CC)C(C)C | 125.127 | 31.0766 | -0.74492 | 3 | 2 |
|
123,126 | 5.79965 | 0.45151 | 0.43048 | 29.5564 | 196.62 | -0.1045 | -0.0799 | 0.0246 | 2,471.8834 | 0.192844 | -441.395258 | -441.384278 | -441.383334 | -441.434027 | 37.707 | [NH3+]CCCCCC([O-])=O | [NH3+]CCCCCC(=O)[O-] | false | CCCCCCC(C)C | 131.175 | 31.2301 | -1.4614 | 2 | 1 |
|
21,231 | 7.62975 | 1.11265 | 0.98529 | 3.1081 | 60.06 | -0.2418 | -0.0698 | 0.172 | 1,130.7857 | 0.106866 | -411.969305 | -411.961824 | -411.96088 | -412.002031 | 25.654 | CNCC1=NON=N1 | CNCc1nnon1 | false | CCCC1CCCC1 | c1nnon1 | 114.108 | 24.8567 | -0.816 | 5 | 1 |
4,162 | 4.43421 | 1.22456 | 1.01599 | 2.1934 | 65.22 | -0.2403 | -0.004 | 0.2363 | 1,112.8552 | 0.130248 | -416.978754 | -416.970551 | -416.969607 | -417.011832 | 29.605 | OCC1NCC1=NO | OCC1NCC1=NO | true | CCC1CCC1CC | N=C1CNC1 | 116.12 | 28.098 | -1.2193 | 4 | 3 |
66,882 | 2.67968 | 2.07147 | 1.45421 | 2.9229 | 68.72 | -0.2344 | -0.0356 | 0.1988 | 894.0133 | 0.112896 | -416.781443 | -416.774375 | -416.77343 | -416.812814 | 27.241 | CC12C3C(N=CN13)C2=O | CC12C(=O)C3N=CN1C32 | false | CC1C2CCC3C2C13C | O=C1C2N=CN3C1C23 | 122.127 | 31.319 | -0.5775 | 3 | 0 |
120,374 | 2.7278 | 1.30297 | 0.97106 | 2.061 | 75.29 | -0.2171 | 0.0018 | 0.2189 | 1,219.9127 | 0.148958 | -435.284117 | -435.275307 | -435.274363 | -435.318692 | 31.772 | OCCN1C=NCC1=N | N=C1CN=CN1CCO | false | CCCC1CCCC1C | N=C1CN=CN1 | 127.147 | 34.8775 | -0.70013 | 3 | 2 |
121,251 | 3.21573 | 0.77472 | 0.66894 | 3.6156 | 74.79 | -0.2463 | 0.0635 | 0.3098 | 1,678.8795 | 0.1816 | -461.327691 | -461.317582 | -461.316638 | -461.363897 | 35.775 | OCCC1COC1CO | OCCC1COC1CO | true | CCCC1CCC1CC | C1COC1 | 132.159 | 32.0186 | -0.6239 | 3 | 2 |
122,896 | 4.6371 | 0.50977 | 0.47397 | 4.9308 | 87.79 | -0.2613 | 0.0251 | 0.2864 | 2,327.8126 | 0.205119 | -384.488766 | -384.477593 | -384.476649 | -384.526088 | 39.5 | CCCCCC(N)C#N | CCCCCC(N)C#N | true | CCCCCC(C)CC | 126.203 | 37.7304 | 1.41758 | 2 | 1 |
|
26,990 | 3.19164 | 1.17843 | 0.88864 | 2.978 | 80.71 | -0.2116 | 0.0338 | 0.2454 | 1,278.8494 | 0.135788 | -380.884391 | -380.875435 | -380.874491 | -380.919081 | 32.425 | CC1=C(CC#C)NC=N1 | C#CCc1[nH]cnc1C | false | CCCC1CCCC1C | c1c[nH]cn1 | 120.155 | 35.8617 | 0.89382 | 1 | 1 |
104,075 | 2.71113 | 1.28215 | 1.13414 | 2.2254 | 76.22 | -0.2475 | 0.031 | 0.2785 | 1,207.0997 | 0.16917 | -440.316623 | -440.307027 | -440.306083 | -440.350946 | 35.187 | COC1(C)CN=C(C)O1 | COC1(C)CN=C(C)O1 | true | CCC1(C)CCC(C)C1 | C1=NCCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
133,438 | 3.09472 | 1.39734 | 0.96267 | 1.8656 | 59.03 | -0.2557 | -0.0854 | 0.1703 | 1,051.3127 | 0.063902 | -537.902169 | -537.895247 | -537.894303 | -537.933968 | 25.654 | FC1=CC(F)=NOC1=N | N=c1onc(F)cc1F | false | CC1CCC(C)C(C)C1 | N=c1cccno1 | 132.069 | 22.2737 | 0.43227 | 3 | 1 |
82,619 | 2.41747 | 2.09239 | 1.55703 | 1.739 | 65.23 | -0.2355 | 0.0853 | 0.3208 | 902.9232 | 0.137087 | -458.94711 | -458.939973 | -458.939029 | -458.978311 | 28.772 | CC12C3OC(OC13)C2O | CC12C(O)C3OC1C2O3 | false | CC1C2CC3C(C2)C13C | C1C2OC3C1C3O2 | 128.127 | 27.6478 | -0.5091 | 3 | 1 |
103,985 | 2.69699 | 1.33862 | 1.20659 | 2.686 | 74.75 | -0.2277 | 0.0553 | 0.2829 | 1,134.8414 | 0.169608 | -440.236306 | -440.227039 | -440.226095 | -440.269758 | 35.584 | CC12CN1CC2(O)CO | CC12CN1CC2(O)CO | true | CCC1(C)CC2CC21C | C1CN2CC12 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
76,171 | 2.03043 | 1.42751 | 1.18319 | 3.3641 | 84.6 | -0.2626 | 0.0334 | 0.296 | 1,203.2606 | 0.180641 | -383.281675 | -383.27105 | -383.270106 | -383.316401 | 39.233 | CC1C(C)(C)C1(N)C#N | CC1C(C)(C)C1(N)C#N | true | CCC1(C)C(C)C1(C)C | C1CC1 | 124.187 | 35.4764 | 0.88338 | 2 | 1 |
348 | 8.88595 | 2.34892 | 1.87991 | 3.6839 | 51 | -0.2591 | -0.0243 | 0.2349 | 627.8913 | 0.0833 | -285.282532 | -285.275639 | -285.274695 | -285.313335 | 22.928 | CNC(=O)C#C | C#CC(=O)NC | false | CCC(C)CC | 83.09 | 22.8997 | -0.6344 | 1 | 1 |
|
76,873 | 2.60066 | 1.84927 | 1.50002 | 2.9727 | 62.95 | -0.245 | 0.0022 | 0.2472 | 905.2545 | 0.125654 | -475.009615 | -475.002246 | -475.001301 | -475.041717 | 28.505 | OC1C(O)C2N=COC12 | OC1C(O)C2OC=NC12 | false | CC1C(C)C2CCCC12 | C1=NC2CCC2O1 | 129.115 | 29.1666 | -1.4825 | 4 | 2 |
63,990 | 3.01517 | 1.45437 | 1.27142 | 2.0897 | 69.99 | -0.2493 | 0.0655 | 0.3148 | 1,050.065 | 0.158821 | -460.150488 | -460.142162 | -460.141217 | -460.183202 | 32.213 | CC1(O)CC2OCOC12 | CC1(O)CC2OCOC21 | false | CC1(C)CC2CCCC21 | C1OC2CCC2O1 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
74,077 | 2.7178 | 1.51179 | 1.10761 | 4.2048 | 79.73 | -0.2282 | -0.0491 | 0.179 | 1,133.0957 | 0.147106 | -401.963706 | -401.955121 | -401.954177 | -401.996618 | 32.356 | CC1=CC(=O)C2(C)NC12 | CC1=CC(=O)C2(C)NC12 | true | CC1CC(C)C2(C)CC12 | O=C1C=CC2NC12 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
88,230 | 4.34247 | 0.6754 | 0.64095 | 2.727 | 89.03 | -0.2318 | 0.0249 | 0.2567 | 1,797.0137 | 0.159368 | -381.987449 | -381.978037 | -381.977093 | -382.023861 | 33.685 | CC1NC1C#CC1CN1 | CC1NC1C#CC1CN1 | true | CC1CC1CCC1CC1 | C(#CC1CN1)C1CN1 | 122.171 | 35.9524 | -0.6781 | 2 | 2 |
96,181 | 2.28253 | 1.7191 | 1.13547 | 1.1807 | 85.23 | -0.2396 | 0.0806 | 0.3202 | 1,164.6287 | 0.20824 | -388.296052 | -388.28777 | -388.286826 | -388.328508 | 33.403 | CC1OCCC2CCC12 | CC1OCCC2CCC21 | false | CC1CCCC2CCC12 | C1CC2CCC2CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
10,766 | 3.53545 | 1.4314 | 1.30467 | 1.5179 | 70.62 | -0.2612 | 0.0812 | 0.3424 | 1,049.4484 | 0.174758 | -386.126993 | -386.117797 | -386.116853 | -386.160374 | 34.325 | CCC(C)(O)C1CO1 | CCC(C)(O)C1CO1 | true | CCC(C)(C)C1CC1 | C1CO1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
94,719 | 3.32433 | 1.29378 | 1.11123 | 1.6261 | 78.82 | -0.2438 | 0.0909 | 0.3347 | 1,189.2572 | 0.182234 | -424.225182 | -424.216459 | -424.215515 | -424.258035 | 34.12 | CC1OCC2(C)CC2O1 | CC1OCC2(C)CC2O1 | true | CC1CCC2(C)CC2C1 | C1OCC2CC2O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
42,818 | 3.13792 | 1.45216 | 1.30806 | 1.8658 | 76.42 | -0.2346 | -0.0009 | 0.2337 | 1,030.4942 | 0.149561 | -401.918107 | -401.910894 | -401.90995 | -401.949675 | 29.117 | O=C1C2CC3(CC3)C1N2 | O=C1C2CC3(CC3)C1N2 | true | CC1C2CC1C1(CC1)C2 | O=C1C2CC3(CC3)C1N2 | 123.155 | 32.0027 | 0.0798 | 2 | 1 |
26,758 | 3.16361 | 1.54463 | 1.06165 | 1.5659 | 69.38 | -0.1767 | 0.0282 | 0.2049 | 1,065.4307 | 0.113481 | -453.937193 | -453.929205 | -453.92826 | -453.969587 | 29.463 | OC1=C(O)N2CCC2=N1 | Oc1nc2n(c1O)CC2 | false | CC1CC2CCC2C1C | c1cn2c(n1)CC2 | 126.115 | 29.2606 | -0.1496 | 4 | 2 |
98,987 | 4.01098 | 0.82915 | 0.69305 | 1.1633 | 73.25 | -0.2266 | -0.0164 | 0.2103 | 1,586.4316 | 0.146516 | -472.442448 | -472.432055 | -472.431111 | -472.479339 | 35.798 | CNC(=N)NC(=O)CO | CNC(=N)NC(=O)CO | true | CCC(C)CC(C)CC | 131.135 | 32.0149 | -1.75093 | 3 | 4 |
|
102,059 | 2.20469 | 1.20941 | 0.82307 | 4.9954 | 72.88 | -0.2623 | -0.0373 | 0.225 | 1,357.4041 | 0.144602 | -439.098562 | -439.088128 | -439.087183 | -439.135086 | 35.71 | CC(C#N)C(CO)C=O | CC(C#N)C(C=O)CO | false | CCC(C)C(CC)CC | 127.143 | 31.4168 | -0.04652 | 3 | 1 |
|
131,778 | 3.23385 | 0.98679 | 0.80178 | 2.4834 | 67.68 | -0.2251 | -0.0035 | 0.2216 | 1,368.5114 | 0.125118 | -471.196705 | -471.187994 | -471.18705 | -471.231282 | 31.12 | OCCC1=C(O)N=NN1 | OCCc1[nH]nnc1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 129.119 | 28.8373 | -0.9549 | 4 | 3 |
126,706 | 1.89146 | 1.87959 | 1.02939 | 5.8915 | 81.28 | -0.2343 | 0.0265 | 0.2608 | 1,210.6376 | 0.17083 | -399.371331 | -399.361713 | -399.360769 | -399.405871 | 34.579 | CCN1C(C)=NN=C1C | CCn1c(C)nnc1C | false | CCC1C(C)CCC1C | c1nnc[nH]1 | 125.175 | 35.17 | 0.91484 | 3 | 0 |
57,642 | 3.18276 | 0.99068 | 0.94039 | 5.0783 | 72.53 | -0.2931 | 0.0256 | 0.3186 | 1,310.8149 | 0.14517 | -439.072231 | -439.062614 | -439.06167 | -439.107267 | 34.84 | CC(O)(CC1CO1)C#N | CC(O)(C#N)CC1CO1 | false | CCC(C)(C)CC1CC1 | C1CO1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
Subsets and Splits