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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10,092 | 2.58376 | 1.67633 | 1.02972 | 5.2761 | 66.73 | -0.2541 | -0.0327 | 0.2214 | 1,092.8489 | 0.129025 | -417.08022 | -417.071293 | -417.070349 | -417.114164 | 30.824 | CN=C(CO)NC=O | CN=C(CO)NC=O | true | CCCC(CC)CC | 116.12 | 29.6445 | -1.247 | 3 | 2 | |
25,399 | 4.02323 | 1.24418 | 0.9503 | 1.2802 | 60.73 | -0.2953 | -0.1341 | 0.1612 | 1,094.7414 | 0.065295 | -488.730393 | -488.723181 | -488.722237 | -488.763032 | 24.792 | O=CC1=NC=NC(=O)O1 | O=Cc1ncnc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1ncnco1 | 126.071 | 25.9555 | -0.7577 | 5 | 0 |
95,156 | 2.58708 | 1.40873 | 1.04498 | 2.4395 | 77.95 | -0.2568 | 0.0743 | 0.3311 | 1,203.6169 | 0.182879 | -424.234459 | -424.225754 | -424.22481 | -424.267309 | 34.359 | CC12CC(O)CCC1O2 | CC12CC(O)CCC1O2 | true | CC1CCC2CC2(C)C1 | C1CCC2OC2C1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
129,744 | 3.41454 | 1.12954 | 0.88503 | 2.3421 | 62.67 | -0.2324 | -0.0178 | 0.2147 | 1,206.9332 | 0.08858 | -489.884132 | -489.876115 | -489.875171 | -489.917717 | 28.338 | NC1=C(OC=O)C=NO1 | Nc1oncc1OC=O | false | CCCC1CCCC1C | c1cnoc1 | 128.087 | 27.6074 | -0.208 | 5 | 1 |
26,862 | 3.00092 | 1.43081 | 0.97709 | 4.685 | 79.18 | -0.1966 | -0.0538 | 0.1428 | 1,152.2989 | 0.125828 | -434.131536 | -434.123282 | -434.122338 | -434.16423 | 31.063 | CC1=C(N)N=CC(=O)N1 | Cc1[nH]c(=O)cnc1N | false | CC1CCC(C)C(C)C1 | O=c1cncc[nH]1 | 125.131 | 34.0071 | -0.33948 | 3 | 2 |
78,626 | 2.75663 | 1.67048 | 1.3421 | 3.1248 | 75.94 | -0.2109 | 0.0051 | 0.216 | 1,009.071 | 0.146441 | -401.902555 | -401.894427 | -401.893483 | -401.934787 | 31.515 | CN1C2C3C(C2=O)C13C | CN1C2C(=O)C3C2C31C | false | CC1C2C(C)C3(C)C1C23 | O=C1C2NC3C1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
13,347 | 5.62131 | 1.08126 | 0.95699 | 3.6656 | 68.71 | -0.244 | -0.0184 | 0.2256 | 1,202.8698 | 0.153601 | -384.958029 | -384.949646 | -384.948702 | -384.993854 | 28.707 | O=CCC1CCCO1 | O=CCC1CCCO1 | true | CCCC1CCCC1 | C1CCOC1 | 114.144 | 29.655 | 0.7544 | 2 | 0 |
98,628 | 4.59556 | 1.00502 | 0.87388 | 2.3868 | 74.83 | -0.2384 | 0.0341 | 0.2725 | 1,344.2615 | 0.147132 | -439.072751 | -439.064066 | -439.063122 | -439.106764 | 31.221 | COC(=O)N1C2CCC12 | COC(=O)N1C2CCC21 | false | CCC(C)C1C2CCC21 | C1CC2NC12 | 127.143 | 31.054 | 0.5994 | 2 | 0 |
109,797 | 2.34723 | 1.29938 | 1.09162 | 1.6457 | 83.36 | -0.209 | 0.0723 | 0.2813 | 1,258.1489 | 0.192623 | -404.277726 | -404.267692 | -404.266748 | -404.313414 | 36.294 | COC1C(C)C1N1CC1 | COC1C(C)C1N1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1N1CC1 | 127.187 | 35.322 | 0.3353 | 2 | 0 |
102,512 | 1.91958 | 1.21992 | 0.93398 | 1.4787 | 87.95 | -0.2436 | 0.0553 | 0.2989 | 1,424.3466 | 0.201714 | -388.253331 | -388.241814 | -388.24087 | -388.290195 | 41.184 | CCC(OC)C(C)C#C | C#CC(C)C(CC)OC | false | CCC(C)C(CC)CC | 126.199 | 39.085 | 1.6807 | 1 | 0 | |
47,415 | 2.8083 | 1.53378 | 1.19278 | 4.2654 | 67.32 | -0.2584 | -0.0006 | 0.2578 | 1,044.8725 | 0.137338 | -458.983118 | -458.975428 | -458.974483 | -459.015982 | 28.262 | O=C1OCCC11COC1 | O=C1OCCC12COC2 | false | CC1CCCC12CCC2 | O=C1OCCC12COC2 | 128.127 | 28.828 | -0.0501 | 3 | 0 |
92,972 | 2.54617 | 1.44019 | 1.11215 | 5.1361 | 73.45 | -0.2337 | -0.0043 | 0.2294 | 1,130.1701 | 0.14815 | -439.12068 | -439.112308 | -439.111364 | -439.154043 | 31.075 | C[NH+]1CC=CC1C([O-])=O | C[NH+]1CC=CC1C(=O)[O-] | false | CC(C)C1CCCC1C | C1=CC[NH2+]C1 | 127.143 | 29.6887 | -2.8106 | 2 | 1 |
42,218 | 3.3402 | 1.30601 | 1.10093 | 3.8981 | 77.84 | -0.242 | -0.0332 | 0.2088 | 1,109.4427 | 0.123639 | -400.661069 | -400.653273 | -400.652329 | -400.69375 | 29.521 | O=C(C#C)N1C2CC1C2 | C#CC(=O)N1C2CC1C2 | false | CCC(C)C1C2CC1C2 | C1C2CC1N2 | 121.139 | 32.489 | -0.0072 | 1 | 0 |
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 |
10,673 | 2.95986 | 2.03212 | 1.37868 | 2.3895 | 60.51 | -0.2533 | -0.0012 | 0.2521 | 869.5698 | 0.093399 | -398.569287 | -398.561405 | -398.56046 | -398.601493 | 28.939 | NC(=O)C1(CO1)C#C | C#CC1(C(N)=O)CO1 | false | CCC1(C(C)C)CC1 | C1CO1 | 111.1 | 26.7104 | -1.1261 | 2 | 1 |
105,257 | 2.23048 | 1.32246 | 1.04802 | 1.7094 | 82.99 | -0.2291 | 0.0815 | 0.3105 | 1,278.2442 | 0.192363 | -404.293312 | -404.283398 | -404.282454 | -404.328587 | 36.639 | CCC1(CN1C)C1CO1 | CCC1(C2CO2)CN1C | false | CCC1(C2CC2)CC1C | C1NC1C1CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
6,508 | 2.97799 | 1.79119 | 1.38658 | 1.0578 | 75.27 | -0.2375 | 0.0364 | 0.2739 | 964.6419 | 0.149973 | -347.760482 | -347.751256 | -347.750312 | -347.793299 | 34.949 | CC1(C)CC1(O)C#C | C#CC1(O)CC1(C)C | false | CCC1(C)CC1(C)C | C1CC1 | 110.156 | 32.1808 | 0.7806 | 1 | 1 |
35,576 | 2.83341 | 1.48087 | 1.24929 | 3.2682 | 74.37 | -0.2601 | 0.0261 | 0.2862 | 1,042.3399 | 0.150222 | -401.961815 | -401.95431 | -401.953365 | -401.994259 | 28.929 | N#CC1CC2OCCC12 | N#CC1CC2OCCC12 | true | CCC1CC2CCCC12 | C1CC2CCC2O1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
40,577 | 3.86028 | 1.36101 | 1.3071 | 1.8237 | 77.65 | -0.2337 | 0.0767 | 0.3103 | 1,038.8578 | 0.161497 | -381.971202 | -381.964071 | -381.963127 | -382.002989 | 28.482 | C1CN1C1C2C3CC1N23 | C1C2C(N3CC3)C3C1N23 | false | C1CC1C1C2CC3C2C31 | C1C2C(N3CC3)C3C1N23 | 122.171 | 33.181 | -0.4907 | 2 | 0 |
40,005 | 3.1539 | 1.56053 | 1.47375 | 0.149 | 85.87 | -0.2313 | 0.0226 | 0.2539 | 1,009.0417 | 0.185928 | -349.951086 | -349.944076 | -349.943132 | -349.982063 | 30.23 | C1CC11CC2CC1C=C2 | C1=CC2CC1CC21CC1 | false | C1CC2CC1CC21CC1 | C1=CC2CC1CC21CC1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
93,308 | 2.12386 | 1.92608 | 1.25344 | 4.992 | 68.56 | -0.265 | 0.0122 | 0.2772 | 1,021.6969 | 0.136405 | -458.992457 | -458.984411 | -458.983467 | -459.02527 | 30.389 | OC1COC(=O)C11CC1 | O=C1OCC(O)C12CC2 | false | CC1CCC(C)C12CC2 | O=C1OCCC12CC2 | 128.127 | 28.6328 | -0.3157 | 3 | 1 |
129,442 | 2.93748 | 1.53163 | 1.00672 | 6.369 | 61.57 | -0.2581 | -0.0476 | 0.2105 | 1,062.8593 | 0.089684 | -489.916815 | -489.908958 | -489.908014 | -489.950331 | 28.149 | NC(=O)C1=CON=C1O | NC(=O)c1conc1O | false | CC(C)C1CCCC1C | c1cnoc1 | 128.087 | 26.6857 | -0.5209 | 4 | 2 |
82,339 | 2.30274 | 1.71038 | 1.34603 | 4.1804 | 74.13 | -0.2556 | 0.0172 | 0.2728 | 1,023.0877 | 0.148374 | -401.94827 | -401.940206 | -401.939262 | -401.980772 | 30.945 | CC1C2CC2OC1C#N | CC1C(C#N)OC2CC21 | false | CCC1CC2CC2C1C | C1CC2CC2O1 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
117,751 | 2.23734 | 1.23152 | 1.09045 | 3.3823 | 65.64 | -0.2482 | -0.0625 | 0.1857 | 1,186.6606 | 0.131781 | -496.104231 | -496.094309 | -496.093365 | -496.139756 | 34.83 | OCCC(O)(C=O)C=O | O=CC(O)(C=O)CCO | false | CCCC(C)(CC)CC | 132.115 | 28.7806 | -1.5023 | 4 | 2 | |
95,608 | 2.32511 | 1.77547 | 1.04758 | 6.8069 | 71.24 | -0.2421 | -0.0317 | 0.2104 | 1,110.4034 | 0.137693 | -455.207877 | -455.199358 | -455.198414 | -455.241402 | 30.828 | CN1CCNC(=O)C1=O | CN1CCNC(=O)C1=O | true | CC1CCCC(C)C1C | O=C1NCCNC1=O | 128.131 | 30.6467 | -1.4254 | 2 | 1 |
113,482 | 4.45479 | 0.93848 | 0.93063 | 2.3199 | 75.81 | -0.2518 | 0.0763 | 0.3281 | 1,326.5781 | 0.15872 | -422.967899 | -422.959535 | -422.958591 | -423.001224 | 32.083 | OCC1OC11CC2CC12 | OCC1OC12CC1CC12 | false | CCC1CC12CC1CC12 | C1C2CC3(CO3)C12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
20,696 | 4.08746 | 2.01546 | 1.36116 | 4.2089 | 55.58 | -0.2832 | -0.1253 | 0.1579 | 820.93 | 0.070059 | -430.695818 | -430.688867 | -430.687923 | -430.727943 | 23.98 | CC1=NC(=O)ON=N1 | Cc1nnoc(=O)n1 | false | CC1CCCC(C)C1 | O=c1ncnno1 | 113.076 | 23.1 | -0.86678 | 5 | 0 |
63,918 | 2.93725 | 1.58825 | 1.54293 | 1.4595 | 80.83 | -0.2338 | 0.0872 | 0.321 | 1,006.6955 | 0.183071 | -387.073368 | -387.065453 | -387.064509 | -387.105094 | 32.602 | CC1(C)OC2CC3C2C13 | CC1(C)OC2CC3C2C31 | false | CC1(C)CC2CC3C2C31 | C1OC2CC3C1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
99,451 | 2.6634 | 0.82356 | 0.70002 | 2.3544 | 82.49 | -0.2463 | -0.0669 | 0.1795 | 1,596.6442 | 0.120776 | -400.66484 | -400.654536 | -400.653592 | -400.701968 | 34.736 | CNC(C#C)C#CC=O | C#CC(C#CC=O)NC | false | CCCCC(CC)CC | 121.139 | 35.5207 | -0.5901 | 2 | 1 | |
77,345 | 3.1395 | 1.28268 | 0.95371 | 1.8355 | 62.19 | -0.297 | -0.0245 | 0.2724 | 1,134.4338 | 0.10136 | -473.870114 | -473.862171 | -473.861227 | -473.90304 | 28.591 | OC1C(COC1=O)C#N | N#CC1COC(=O)C1O | false | CCC1CCC(C)C1C | O=C1CCCO1 | 127.099 | 26.0688 | -0.95612 | 4 | 1 |
59,299 | 2.2103 | 1.46801 | 0.97813 | 1.3046 | 86.87 | -0.2337 | 0.023 | 0.2567 | 1,286.4345 | 0.205425 | -388.305409 | -388.295706 | -388.294762 | -388.339613 | 37.419 | CC(O)C1C=CCC1C | CC(O)C1C=CCC1C | true | CC(C)C1CCCC1C | C1=CCCC1 | 126.199 | 38.0918 | 1.5794 | 1 | 1 |
101,376 | 2.81853 | 1.28653 | 1.02464 | 1.9086 | 78.69 | -0.2292 | 0.08 | 0.3092 | 1,247.7221 | 0.180725 | -424.168028 | -424.158662 | -424.157718 | -424.202565 | 34.675 | COC(C)C1OC2CC12 | COC(C)C1OC2CC21 | false | CCC(C)C1CC2CC21 | C1OC2CC12 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
37,701 | 2.78824 | 2.30204 | 2.08816 | 1.8544 | 68.22 | -0.2488 | 0.0825 | 0.3313 | 778.2744 | 0.140673 | -421.815954 | -421.810538 | -421.809594 | -421.845376 | 24.17 | C1C2C3C2C2OC1OC32 | C1C2OC3C(O2)C2C1C32 | false | C1C2CC3C1C1C(C2)C31 | C1C2OC3C(O2)C2C1C32 | 124.139 | 28.621 | 0.376 | 2 | 0 |
82,956 | 2.42162 | 1.58348 | 1.51564 | 1.838 | 80.8 | -0.2544 | 0.0739 | 0.3283 | 1,037.5414 | 0.18495 | -387.074747 | -387.066831 | -387.065886 | -387.10685 | 31.717 | CC1C2CC3OC3CC12 | CC1C2CC3OC3CC12 | true | CC1C2CC3CC3CC12 | C1C2CC3OC3CC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
38,760 | 2.3587 | 2.31735 | 1.84942 | 1.0765 | 72.9 | -0.2371 | 0.0752 | 0.3124 | 858.3701 | 0.163382 | -423.025979 | -423.019737 | -423.018793 | -423.056173 | 26.994 | C1C2OC3CC2C1OC3 | C1OC2CC3OC1CC23 | false | C1CC2CC3CC1CC23 | C1OC2CC3OC1CC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
6,371 | 5.06976 | 0.98406 | 0.85959 | 3.408 | 72.26 | -0.2509 | -0.0221 | 0.2288 | 1,384.8064 | 0.174253 | -386.174569 | -386.164781 | -386.163837 | -386.209769 | 34.828 | CCC(=O)CC(C)O | CCC(=O)CC(C)O | true | CCC(C)CC(C)C | 116.16 | 31.5958 | 0.7364 | 2 | 1 | |
114,003 | 5.01703 | 0.62811 | 0.60729 | 3.6542 | 82.22 | -0.2447 | 0.0355 | 0.2802 | 1,884.3997 | 0.182613 | -420.41222 | -420.402069 | -420.401124 | -420.449207 | 35.742 | CCC1NC1CNC=O | CCC1NC1CNC=O | true | CCCCC1CC1CC | C1CN1 | 128.175 | 35.0694 | -0.5172 | 2 | 2 |
92,827 | 2.55612 | 1.70645 | 1.2845 | 3.2318 | 71.62 | -0.2468 | 0.0146 | 0.2614 | 1,016.1271 | 0.147929 | -439.055935 | -439.047771 | -439.046827 | -439.088172 | 31.516 | CC12COC1=NCC2O | CC12COC1=NCC2O | true | CC1CCC2CCC12C | C1CC2COC2=N1 | 127.143 | 32.3678 | -0.2041 | 3 | 1 |
110,281 | 2.25078 | 1.50184 | 1.21478 | 2.3032 | 76.76 | -0.2235 | -0.0167 | 0.2068 | 1,132.6338 | 0.157692 | -423.004352 | -422.995268 | -422.994324 | -423.038291 | 33.26 | COC1C2C(C)C2C1=O | COC1C(=O)C2C(C)C12 | false | CCC1C(C)C2C(C)C12 | O=C1CC2CC12 | 126.155 | 31.948 | 0.4662 | 2 | 0 |
30,492 | 3.72853 | 1.2061 | 0.92172 | 4.336 | 83.48 | -0.222 | -0.0543 | 0.1676 | 1,263.8064 | 0.135022 | -418.039218 | -418.030435 | -418.02949 | -418.073222 | 31.505 | CN=C1OC=CC(C)=N1 | CN=c1nc(C)cco1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 124.143 | 32.727 | 0.51352 | 3 | 0 |
125,862 | 3.26276 | 1.59313 | 1.13489 | 3.8757 | 76.79 | -0.2454 | -0.0308 | 0.2146 | 1,040.5682 | 0.126469 | -400.751366 | -400.74444 | -400.743496 | -400.782636 | 27.286 | CC1C=CC2=NOC=C12 | CC1C=Cc2nocc21 | false | CC1CCC2CCCC12 | C1=Cc2nocc2C1 | 121.139 | 33.952 | 1.8049 | 2 | 0 |
72,445 | 2.41775 | 2.24821 | 1.56022 | 2.6524 | 69.62 | -0.2388 | 0.0735 | 0.3123 | 902.9016 | 0.149688 | -439.058594 | -439.051688 | -439.050744 | -439.089438 | 28.6 | CC12COC(O1)C1NC21 | CC12COC(O1)C1NC12 | false | CC12CCC(C1)C1CC12 | C1OC2OC1C1NC21 | 127.143 | 29.9417 | -0.528 | 3 | 1 |
40,354 | 3.56533 | 1.22654 | 1.13792 | 0.0752 | 88.69 | -0.2596 | 0.0878 | 0.3474 | 1,200.8764 | 0.208807 | -351.138194 | -351.130377 | -351.129432 | -351.170469 | 32.461 | C1CC1C12CC(C1)CC2 | C1CC2(C3CC3)CC1C2 | false | C1CC2(C3CC3)CC1C2 | C1CC2(C3CC3)CC1C2 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
92,294 | 3.05226 | 1.55719 | 1.23315 | 1.5188 | 71.34 | -0.2524 | 0.021 | 0.2734 | 1,025.2905 | 0.150046 | -439.082446 | -439.074997 | -439.074052 | -439.114406 | 29.308 | OC1CC2CN=COC12 | OC1CC2CN=COC12 | true | CC1CC2CCCCC12 | C1=NCC2CCC2O1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
56,198 | 4.68348 | 0.74168 | 0.68464 | 2.022 | 73.24 | -0.2517 | 0.0178 | 0.2695 | 1,666.6221 | 0.15731 | -460.179659 | -460.169886 | -460.168942 | -460.216843 | 33.092 | CC(=O)OCC1CCO1 | CC(=O)OCC1CCO1 | true | CC(C)CCC1CCC1 | C1COC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
103,604 | 2.71138 | 1.23622 | 1.06365 | 2.2154 | 71.99 | -0.2309 | -0.0341 | 0.1968 | 1,213.9086 | 0.157166 | -460.16834 | -460.15875 | -460.157806 | -460.202896 | 35.306 | CC1CC(O)(CO)C1=O | CC1CC(O)(CO)C1=O | true | CCC1(C)CC(C)C1C | O=C1CCC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
81,165 | 2.49446 | 1.66924 | 1.25413 | 2.7363 | 75.52 | -0.2464 | -0.034 | 0.2125 | 1,053.1079 | 0.158821 | -423.012316 | -423.004033 | -423.003089 | -423.045385 | 31.514 | CC1C2CC1(OC2)C=O | CC1C2COC1(C=O)C2 | false | CCC12CCC(C1)C2C | C1OC2CC1C2 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
69,983 | 2.7864 | 1.64607 | 1.54044 | 0.167 | 87.41 | -0.245 | 0.0864 | 0.3314 | 1,027.7215 | 0.209742 | -351.160955 | -351.153587 | -351.152643 | -351.192013 | 32.02 | CC12CC1C1CCC2C1 | CC12CC1C1CCC2C1 | true | CC12CC1C1CCC2C1 | C1CC2CC1C1CC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
77,587 | 2.66838 | 1.41548 | 1.20117 | 1.7576 | 79.61 | -0.2285 | 0.069 | 0.2975 | 1,138.0964 | 0.169545 | -403.087088 | -403.078249 | -403.077304 | -403.120121 | 34.094 | CC1C2(C)NC2C11CO1 | CC1C2(C)NC2C12CO2 | false | CC1C2(C)CC2C12CC2 | C1OC12CC1NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
63,519 | 3.33413 | 1.12175 | 1.02603 | 2.7959 | 82.03 | -0.245 | 0.0289 | 0.2738 | 1,261.2473 | 0.169267 | -403.143601 | -403.134475 | -403.133531 | -403.177097 | 34.978 | CC1(C)CC11CC(=N)O1 | CC1(C)CC12CC(=N)O2 | false | CC1CC2(C1)CC2(C)C | N=C1CC2(CC2)O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
43,101 | 3.27724 | 1.95856 | 1.69496 | 3.2197 | 63.2 | -0.228 | -0.0172 | 0.2107 | 813.7492 | 0.115473 | -457.752346 | -457.74663 | -457.745686 | -457.782299 | 24.094 | O=C1C2OC3CC2OC13 | O=C1C2OC3CC2OC13 | true | CC1C2CC3CC2CC31 | O=C1C2OC3CC2OC13 | 126.111 | 26.946 | -0.506 | 3 | 0 |
119,383 | 3.17667 | 1.01122 | 0.8963 | 0.9664 | 80.14 | -0.2526 | 0.0743 | 0.3269 | 1,391.1758 | 0.181705 | -424.160108 | -424.150897 | -424.149953 | -424.194571 | 34.425 | COCC12CC(C1)C2O | COCC12CC(C1)C2O | true | CCCC12CC(C1)C2C | C1C2CC1C2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
118,999 | 2.67487 | 1.03135 | 0.94106 | 1.1588 | 81.63 | -0.25 | 0.0831 | 0.3331 | 1,421.3724 | 0.204733 | -425.439152 | -425.429065 | -425.428121 | -425.474831 | 36.817 | CCCC1(C)COCO1 | CCCC1(C)COCO1 | true | CCCC1(C)CCCC1 | C1COCO1 | 130.187 | 35.217 | 1.5495 | 2 | 0 |
7,882 | 4.08758 | 1.84877 | 1.27328 | 3.192 | 66.03 | -0.2259 | -0.0532 | 0.1727 | 873.952 | 0.097313 | -394.849437 | -394.842204 | -394.84126 | -394.880794 | 26.969 | NC1=CC(=O)NC1=N | N=C1NC(=O)C=C1N | false | CC1CC(C)C(C)C1 | N=C1C=CC(=O)N1 | 111.104 | 28.1398 | -1.06393 | 3 | 3 |
3,403 | 3.86128 | 2.7671 | 2.21176 | 1.7535 | 60.18 | -0.2295 | 0.0584 | 0.2879 | 668.0743 | 0.137174 | -325.722723 | -325.715923 | -325.714979 | -325.75301 | 25.902 | CC1C2C(O)CN12 | CC1C2C(O)CN12 | true | CC1CC2C(C)C12 | C1CN2CC12 | 99.133 | 25.9628 | -0.5664 | 2 | 1 |
33,868 | 4.37088 | 1.29657 | 1.15797 | 5.2934 | 69.4 | -0.2618 | 0.0014 | 0.2632 | 1,029.8114 | 0.114074 | -416.772378 | -416.765465 | -416.764521 | -416.803666 | 27.101 | N#CC12CC3NC3C1O2 | N#CC12CC3NC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2NC2C2OC12 | 122.127 | 28.5457 | -0.60832 | 3 | 1 |
96,575 | 2.27458 | 1.37804 | 0.99462 | 1.5001 | 87.08 | -0.24 | 0.0143 | 0.2543 | 1,281.0091 | 0.207888 | -388.300017 | -388.291125 | -388.290181 | -388.333045 | 35.519 | OC1CCCCCC=C1 | OC1C=CCCCCC1 | false | CC1CCCCCCC1 | C1=CCCCCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
78,850 | 3.17332 | 1.65313 | 1.40666 | 1.3799 | 81.22 | -0.2182 | 0.0804 | 0.2986 | 1,014.329 | 0.17166 | -365.968968 | -365.961334 | -365.960389 | -366.000526 | 31.172 | CC1C2C3C2C2(C)C3N12 | CC1C2C3C2C2(C)C3N12 | true | CC1C2C3C2C2(C)C1C32 | C1C2C3C2C2C3N12 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
17,931 | 3.36068 | 2.4224 | 2.01785 | 0.7808 | 75.25 | -0.2068 | -0.034 | 0.1728 | 762.526 | 0.142514 | -326.610451 | -326.603766 | -326.602822 | -326.640718 | 26.882 | CC12C3CC=C1CN23 | CC12C3=CCC1N2C3 | false | CC12C3CCC1C2C3 | C1=C2CN3C(C1)C23 | 107.156 | 31.599 | 0.773 | 1 | 0 |
113,047 | 5.20087 | 0.74627 | 0.69854 | 1.9707 | 83.17 | -0.2164 | 0.0435 | 0.2599 | 1,643.6912 | 0.168298 | -403.067196 | -403.057391 | -403.056447 | -403.102526 | 35.286 | COC1CN(CC#C)C1 | C#CCN1CC(OC)C1 | false | CCCC1CC(CC)C1 | C1CNC1 | 125.171 | 36.07 | -0.0498 | 2 | 0 |
55,349 | 2.42374 | 1.88232 | 1.2238 | 2.8924 | 67.27 | -0.2376 | 0.0107 | 0.2482 | 1,008.9904 | 0.13838 | -455.160989 | -455.153404 | -455.15246 | -455.193092 | 29.249 | [O-]C(=O)C1CCN1C=[NH2+] | [NH2+]=CN1CCC1C(=O)[O-] | false | CCC1CCC1C(C)C | C1CNC1 | 128.131 | 28.1074 | -3.402 | 2 | 1 |
33,830 | 4.69413 | 1.07475 | 1.00271 | 2.8743 | 77.6 | -0.2442 | 0.0154 | 0.2595 | 1,188.0559 | 0.122783 | -400.638213 | -400.630351 | -400.629406 | -400.670506 | 30.633 | C#CC12CC3(CN3)C1O2 | C#CC12CC3(CN3)C1O2 | true | CCC12CC1C1(CC1)C2 | C1NC12CC1OC12 | 121.139 | 31.7877 | -0.4971 | 2 | 1 |
69,030 | 2.93146 | 1.36727 | 1.15161 | 3.3072 | 71.41 | -0.2581 | -0.0271 | 0.231 | 1,054.1901 | 0.10091 | -432.837054 | -432.829164 | -432.82822 | -432.86951 | 29.712 | OC12CC1(NC2=N)C#N | N#CC12CC1(O)C(=N)N2 | false | CCC12CC(C)C1(C)C2 | N=C1NC2CC12 | 123.115 | 28.7732 | -1.03595 | 3 | 3 |
55,503 | 3.48866 | 0.9634 | 0.88678 | 2.5894 | 67.93 | -0.2578 | -0.0769 | 0.1809 | 1,358.8509 | 0.119982 | -475.070598 | -475.060551 | -475.059606 | -475.107382 | 33.736 | CC(=N)OC(=O)C(C)=O | CC(=N)OC(=O)C(C)=O | true | CC(C)CC(C)C(C)C | 129.115 | 30.1737 | 0.11577 | 4 | 1 | |
72,973 | 2.61696 | 1.50381 | 1.21316 | 3.281 | 77.25 | -0.2522 | 0.0248 | 0.277 | 1,080.2004 | 0.146285 | -401.930317 | -401.921467 | -401.920523 | -401.963375 | 33.131 | CC12OCC1C2(C)C#N | CC1(C#N)C2COC21C | false | CCC1(C)C2CCC21C | C1OC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
127,488 | 3.24403 | 1.3173 | 0.94327 | 2.1279 | 79.55 | -0.211 | -0.0267 | 0.1844 | 1,183.9348 | 0.113382 | -412.9878 | -412.979244 | -412.9783 | -413.020917 | 31.383 | CN1N=C(N)N=C1C#C | C#Cc1nc(N)nn1C | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 122.131 | 33.3504 | -0.6214 | 4 | 1 |
33,164 | 3.20479 | 1.06269 | 0.85531 | 1.273 | 81.96 | -0.178 | 0.062 | 0.24 | 1,399.631 | 0.171011 | -403.186143 | -403.176654 | -403.175709 | -403.221187 | 34.918 | CCCN1C=CC=C1O | CCCn1cccc1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 125.171 | 36.3878 | 1.6037 | 2 | 1 |
103,908 | 3.25805 | 0.92551 | 0.82553 | 4.4851 | 78.84 | -0.2341 | 0.0353 | 0.2694 | 1,458.2487 | 0.168539 | -440.287473 | -440.277332 | -440.276388 | -440.323208 | 36.327 | COC1(C)CC1NC=O | COC1(C)CC1NC=O | true | CCCC1CC1(C)CC | C1CC1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
83,573 | 2.18134 | 1.90634 | 1.78505 | 1.6203 | 74.57 | -0.2425 | 0.0075 | 0.25 | 926.0629 | 0.162381 | -423.038713 | -423.031531 | -423.030587 | -423.069853 | 29.619 | OC1C2CC=CC1CO2 | OC1C2C=CCC1OC2 | false | CC1C2CCCC1CC2 | C1=CC2COC(C1)C2 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
129,768 | 3.45745 | 1.58678 | 1.09608 | 4.2262 | 75.16 | -0.2101 | -0.0199 | 0.1902 | 1,034.3544 | 0.115179 | -416.810357 | -416.803409 | -416.802465 | -416.841453 | 27.592 | NC1=C2CC=CC2=NO1 | Nc1onc2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cc2nocc2C1 | 122.127 | 33.6534 | 0.8261 | 3 | 1 |
22,009 | 4.15021 | 1.06362 | 0.85117 | 11.4072 | 87.58 | -0.1339 | -0.0313 | 0.1026 | 1,281.8745 | 0.123921 | -434.011591 | -434.003165 | -434.00222 | -434.044705 | 31.354 | CC(=N[O-])C1=CNC=[NH+]1 | CC(=N[O-])c1c[nH]c[nH+]1 | false | CCC(C)C1CCCC1 | c1c[nH+]c[nH]1 | 125.131 | 32.9264 | 0.1356 | 2 | 1 |
15,513 | 2.90041 | 2.13366 | 1.48355 | 1.9881 | 58.47 | -0.2471 | -0.054 | 0.1931 | 838.575 | 0.106074 | -419.699857 | -419.692608 | -419.691664 | -419.731956 | 25.673 | O=CC1OCCC1=O | O=CC1OCCC1=O | true | CCC1CCCC1C | O=C1CCOC1 | 114.1 | 25.428 | -0.4567 | 3 | 0 |
130,234 | 3.198 | 1.50515 | 1.02456 | 3.0109 | 71.08 | -0.2154 | -0.0493 | 0.1661 | 1,076.6989 | 0.102532 | -466.189026 | -466.18112 | -466.180176 | -466.221258 | 30.303 | NC1=NOC(=N)C(N)=N1 | N=c1onc(N)nc1N | false | CC1CCC(C)C(C)C1 | N=c1cncno1 | 127.107 | 28.9775 | -1.28653 | 6 | 3 |
119,429 | 2.90865 | 1.21047 | 1.03195 | 2.5239 | 72.26 | -0.2284 | 0.0506 | 0.279 | 1,230.9852 | 0.156957 | -460.094765 | -460.085439 | -460.084495 | -460.129208 | 34.069 | COCC12CC1(O)CO2 | COCC12CC1(O)CO2 | true | CCCC12CCC1(C)C2 | C1OC2CC12 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
43,366 | 2.76246 | 1.56704 | 1.19477 | 3.3475 | 81.41 | -0.2341 | -0.0442 | 0.1898 | 1,081.0845 | 0.160711 | -385.919507 | -385.911672 | -385.910728 | -385.952397 | 30.274 | O=C1C=CCC11CCC1 | O=C1C=CCC12CCC2 | false | CC1CCCC12CCC2 | O=C1C=CCC12CCC2 | 122.167 | 35.048 | 1.6857 | 1 | 0 |
119,547 | 3.25217 | 1.06261 | 0.88708 | 2.6223 | 77.68 | -0.2389 | -0.0056 | 0.2332 | 1,349.3927 | 0.157845 | -423.005757 | -422.996681 | -422.995736 | -423.040383 | 32.771 | COCC12CC1CC2=O | COCC12CC1CC2=O | true | CCCC12CC1CC2C | O=C1CC2CC12 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
10,900 | 3.18593 | 2.02687 | 1.43379 | 2.0698 | 65.56 | -0.2284 | -0.0147 | 0.2136 | 883.3348 | 0.1292 | -383.730281 | -383.722327 | -383.721382 | -383.762424 | 29.257 | CC12CC1C(O)C2=O | CC12CC1C(O)C2=O | true | CC1C(C)C2(C)CC12 | O=C1CC2CC12 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
33,088 | 6.43572 | 0.75161 | 0.68036 | 1.132 | 80.89 | -0.1682 | 0.0539 | 0.2222 | 1,656.8988 | 0.159621 | -419.226505 | -419.217067 | -419.216123 | -419.260921 | 34.948 | CCNC1=COC(N)=C1 | CCNc1coc(N)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.159 | 37.2841 | 1.2936 | 3 | 2 |
133,411 | 3.13397 | 1.41521 | 0.97495 | 1.3921 | 58.9 | -0.255 | -0.0868 | 0.1681 | 1,048.1327 | 0.063785 | -537.899869 | -537.892895 | -537.891951 | -537.931717 | 25.781 | FC1=CC(=N)ON=C1F | N=c1cc(F)c(F)no1 | false | CC1CCC(C)C(C)C1 | N=c1cccno1 | 132.069 | 22.2737 | 0.43227 | 3 | 1 |
85,763 | 2.99453 | 1.22772 | 0.91982 | 2.3933 | 72.96 | -0.2545 | -0.0264 | 0.2281 | 1,242.7731 | 0.134954 | -455.169516 | -455.160233 | -455.159288 | -455.204164 | 32.764 | CC(=N)N1CC(O)C1=O | CC(=N)N1CC(O)C1=O | true | CC(C)C1CC(C)C1C | O=C1CCN1 | 128.131 | 31.1205 | -0.81333 | 3 | 2 |
115,732 | 2.70804 | 1.17683 | 0.90702 | 1.5844 | 84.28 | -0.2253 | 0.0743 | 0.2996 | 1,370.37 | 0.193324 | -404.286944 | -404.277521 | -404.276576 | -404.32187 | 34.706 | COC1CCC1N1CC1 | COC1CCC1N1CC1 | true | CCC1CCC1C1CC1 | C1CC(N2CC2)C1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
33,324 | 4.73119 | 0.82303 | 0.7773 | 6.226 | 81.79 | -0.2561 | -0.041 | 0.2151 | 1,415.2942 | 0.101067 | -399.484562 | -399.476899 | -399.475955 | -399.517608 | 27.842 | N#CC#CC1C2COC12 | N#CC#CC1C2COC12 | true | CCCCC1C2CCC12 | C1OC2CC12 | 119.123 | 30.109 | 0.15818 | 2 | 0 |
103,486 | 3.01243 | 1.23651 | 1.13349 | 2.4504 | 78.47 | -0.2393 | 0.0719 | 0.3112 | 1,182.2587 | 0.18279 | -424.212773 | -424.203767 | -424.202822 | -424.246053 | 34.313 | CC1(CO)C2COCC12 | CC1(CO)C2COCC21 | false | CCC1(C)C2CCCC21 | C1OCC2CC12 | 128.171 | 32.9918 | 0.2612 | 2 | 1 |
106,293 | 3.73839 | 1.22521 | 1.1378 | 1.1637 | 75.86 | -0.2315 | 0.0075 | 0.239 | 1,136.7941 | 0.157994 | -422.977415 | -422.969019 | -422.968075 | -423.009959 | 33.258 | COC12CC(O)(C1)C=C2 | COC12C=CC(O)(C1)C2 | false | CCC12CCC(C)(C1)C2 | C1=CC2CC1C2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
88,463 | 2.72399 | 1.23522 | 1.17124 | 2.0276 | 81.97 | -0.225 | 0.0729 | 0.2979 | 1,205.7692 | 0.192929 | -404.294444 | -404.285063 | -404.284119 | -404.32831 | 35.729 | CC1CN1C1(C)COC1 | CC1CN1C1(C)COC1 | true | CC1CC1C1(C)CCC1 | C1OCC1N1CC1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
39,792 | 3.50524 | 1.43084 | 1.17165 | 3.3227 | 73.19 | -0.2412 | 0.0678 | 0.309 | 1,057.1419 | 0.134648 | -421.69327 | -421.685942 | -421.684998 | -421.724836 | 29.31 | C1CC11C2OC1C21CO1 | C1CC12C1OC2C12CO2 | false | C1C2C3(CC3)C1C21CC1 | C1CC12C1OC2C12CO2 | 124.139 | 29.011 | 0.3166 | 2 | 0 |
94,347 | 2.63922 | 1.29583 | 1.10734 | 2.1913 | 75.76 | -0.2285 | 0.0422 | 0.2707 | 1,149.9608 | 0.133104 | -421.748204 | -421.739134 | -421.73819 | -421.782323 | 33.399 | OC1COC11CC1C#C | C#CC1CC12OCC2O | false | CCC1CC12CCC2C | C1CC2(CC2)O1 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
126,069 | 3.89646 | 1.08334 | 1.04388 | 3.2436 | 70.91 | -0.2499 | -0.0063 | 0.2436 | 1,180.8245 | 0.125278 | -434.047312 | -434.039508 | -434.038563 | -434.080358 | 28.649 | CC1OC1C1=CNN=N1 | CC1OC1c1c[nH]nn1 | false | CC1CC1C1CCCC1 | c1[nH]nnc1C1CO1 | 125.131 | 29.6707 | 0.2645 | 3 | 1 |
3,671 | 7.70021 | 2.01856 | 1.61857 | 3.1721 | 56.75 | -0.226 | 0.0088 | 0.2348 | 738.6505 | 0.102564 | -340.641282 | -340.63467 | -340.633726 | -340.671701 | 24.08 | CC1=CC(N)=NO1 | Cc1cc(N)no1 | false | CC1CCC(C)C1 | c1cnoc1 | 98.105 | 25.6524 | 0.56522 | 3 | 1 |
96,325 | 2.31833 | 1.50269 | 1.1219 | 2.6891 | 74.44 | -0.2566 | 0.0741 | 0.3307 | 1,170.4623 | 0.183374 | -461.364256 | -461.355378 | -461.354433 | -461.397823 | 34.207 | CC1CC(O)COCO1 | CC1CC(O)COCO1 | true | CC1CCCCC(C)C1 | C1CCOCOC1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
82,326 | 2.5573 | 1.73813 | 1.29191 | 1.9916 | 73.82 | -0.2297 | 0.0616 | 0.2913 | 1,017.4993 | 0.161512 | -419.151805 | -419.144117 | -419.143173 | -419.18371 | 30.909 | OC1C2CN2CC11CN1 | OC1C2CN2CC12CN2 | false | CC1C2CC2CC12CC2 | C1C2CC3(CN3)CN12 | 126.159 | 32.1015 | -1.6129 | 3 | 2 |
96,054 | 3.12221 | 0.96976 | 0.84371 | 4.1336 | 78.94 | -0.2438 | -0.0147 | 0.229 | 1,415.5785 | 0.181993 | -424.2498 | -424.24019 | -424.239246 | -424.285715 | 34.563 | OC1CCCC1CC=O | O=CCC1CCCC1O | false | CCCC1CCCC1C | C1CCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
105,637 | 1.99978 | 1.41685 | 1.19827 | 2.2804 | 77.73 | -0.2488 | 0.0232 | 0.272 | 1,178.2717 | 0.15614 | -422.97096 | -422.961096 | -422.960151 | -423.005823 | 36.198 | CCC1(OCC1O)C#C | C#CC1(CC)OCC1O | false | CCC1(CC)CCC1C | C1COC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
11,207 | 4.7141 | 1.51173 | 1.34494 | 2.6155 | 55.47 | -0.2632 | -0.0556 | 0.2076 | 888.6452 | 0.09537 | -435.756849 | -435.749838 | -435.748894 | -435.789019 | 24.431 | N=C1OCC(O1)C=O | N=C1OCC(C=O)O1 | false | CCC1CCC(C)C1 | N=C1OCCO1 | 115.088 | 24.6157 | -0.46453 | 4 | 1 |
113,322 | 2.54194 | 1.05238 | 0.84583 | 4.2367 | 81.11 | -0.2911 | 0.0082 | 0.2993 | 1,450.6068 | 0.168511 | -403.154125 | -403.143864 | -403.14292 | -403.18996 | 36.384 | CCC1OC1(CC)C#N | CCC1OC1(C#N)CC | false | CCC1CC1(CC)CC | C1CO1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
94,010 | 2.03582 | 1.81418 | 1.5203 | 2.1668 | 63.6 | -0.2584 | -0.0482 | 0.2102 | 966.1062 | 0.13566 | -496.100726 | -496.092447 | -496.091503 | -496.133816 | 30.841 | OC1COC(C=O)C1O | O=CC1OCC(O)C1O | false | CCC1CCC(C)C1C | C1CCOC1 | 132.115 | 27.8176 | -1.6941 | 4 | 2 |
119,946 | 2.5705 | 0.95805 | 0.86034 | 3.6805 | 73.08 | -0.2647 | 0.0216 | 0.2863 | 1,398.7594 | 0.146438 | -439.074093 | -439.064338 | -439.063394 | -439.109404 | 34.667 | OCCC1C(O)C1C#N | N#CC1C(O)C1CCO | false | CCCC1C(C)C1CC | C1CC1 | 127.143 | 30.3026 | -0.50072 | 3 | 2 |
28,524 | 3.21545 | 1.35327 | 0.95446 | 3.204 | 78.13 | -0.1795 | 0.0042 | 0.1837 | 1,168.8178 | 0.126679 | -434.131225 | -434.123049 | -434.122105 | -434.163317 | 32.244 | NC1=NC=C(N)C(O)=C1 | Nc1cc(O)c(N)cn1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 125.131 | 34.7266 | -0.0484 | 4 | 3 |
102,627 | 2.32107 | 1.06231 | 0.80524 | 7.3962 | 72.35 | -0.2415 | 0.0368 | 0.2783 | 1,437.7602 | 0.170194 | -477.44878 | -477.438646 | -477.437702 | -477.484517 | 35.975 | C[NH2+]C(CO)CC([O-])=O | C[NH2+]C(CO)CC(=O)[O-] | false | CCC(CC)CC(C)C | 133.147 | 28.3472 | -3.3195 | 3 | 2 | |
785 | 9.69787 | 3.94239 | 2.80294 | 2.8755 | 39.4 | -0.2392 | 0.0082 | 0.2475 | 424.4139 | 0.064531 | -317.433049 | -317.428506 | -317.427562 | -317.460725 | 16.443 | OC1=NNC=N1 | Oc1nc[nH]n1 | false | CC1CCCC1 | c1nc[nH]n1 | 85.066 | 18.0475 | -0.4897 | 3 | 2 |
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