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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
132,677 | 3.17131 | 1.35631 | 0.95001 | 0.9404 | 60.61 | -0.237 | -0.0316 | 0.2055 | 1,071.5932 | 0.077395 | -521.941197 | -521.934431 | -521.933487 | -521.972517 | 26.001 | OC1=NC(F)=CC=C1F | Oc1nc(F)ccc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 131.081 | 25.8178 | 1.0654 | 2 | 1 |
84,547 | 3.77967 | 1.33843 | 1.08411 | 2.9473 | 74.13 | -0.2474 | -0.0156 | 0.2318 | 1,103.8348 | 0.137308 | -418.035398 | -418.027786 | -418.026842 | -418.06785 | 28.844 | CC1N=CN2C1CC2=O | CC1N=CN2C(=O)CC12 | false | CC1CC2C(C)CCC12 | O=C1CC2CN=CN12 | 124.143 | 33.205 | 0.0177 | 2 | 0 |
86,262 | 1.71625 | 1.62544 | 1.12788 | 4.1443 | 86.51 | -0.2923 | 0.0344 | 0.3268 | 1,240.4082 | 0.1933 | -367.235662 | -367.225728 | -367.224784 | -367.269779 | 37.636 | CC1CC(C)C1(C)C#N | CC1CC(C)C1(C)C#N | true | CCC1(C)C(C)CC1C | C1CCC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
118,954 | 2.97206 | 0.89654 | 0.85696 | 2.3234 | 81.46 | -0.2428 | 0.0759 | 0.3187 | 1,504.3517 | 0.203746 | -425.412054 | -425.401458 | -425.400514 | -425.447969 | 38.727 | CC1COC1(C)CCO | CC1COC1(C)CCO | true | CCCC1(C)CCC1C | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
91,036 | 2.10342 | 1.80941 | 1.51705 | 1.6334 | 85.21 | -0.2195 | 0.0783 | 0.2979 | 1,051.8038 | 0.194665 | -367.151795 | -367.143378 | -367.142434 | -367.183993 | 34.213 | CC1CC2C3NC3C12C | CC1CC2C3NC3C12C | true | CC1CC2C3CC3C12C | C1CC2C1C1NC21 | 123.199 | 36.0897 | 1.0027 | 1 | 1 |
38,128 | 2.75635 | 2.05042 | 1.8105 | 1.5998 | 77.6 | -0.2358 | 0.007 | 0.2429 | 866.2223 | 0.163948 | -385.882447 | -385.876336 | -385.875391 | -385.912442 | 26.825 | C1C2C=CC3OCC2C13 | C1=CC2OCC3C1CC23 | false | C1CC2CCC3C1CC23 | C1=CC2OCC3C1CC23 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
88,703 | 3.30794 | 0.99317 | 0.8358 | 3.804 | 81.44 | -0.2529 | 0.029 | 0.2819 | 1,397.0693 | 0.159434 | -382.050333 | -382.041254 | -382.04031 | -382.084997 | 33.338 | CC1NC1C1CC1C#N | CC1NC1C1CC1C#N | true | CCC1CC1C1CC1C | C1CC1C1CN1 | 122.171 | 33.5957 | 0.50638 | 2 | 1 |
130,771 | 3.42549 | 1.68102 | 1.14639 | 6.4656 | 59.1 | -0.2503 | 0.0183 | 0.2686 | 964.2953 | 0.091613 | -489.894097 | -489.887396 | -489.886452 | -489.925744 | 24.32 | O=C1ON=C2OCCN12 | O=c1onc2n1CCO2 | false | CC1CCC2CCCC12 | O=c1onc2n1CCO2 | 128.087 | 26.258 | -0.7713 | 5 | 0 |
84,387 | 2.12365 | 1.72671 | 1.11741 | 1.6806 | 81.7 | -0.2491 | 0.0109 | 0.26 | 1,131.859 | 0.158106 | -385.866125 | -385.857117 | -385.856173 | -385.899529 | 34.762 | CC1C=CC(O)C1C#C | C#CC1C(C)C=CC1O | false | CCC1C(C)CCC1C | C1=CCCC1 | 122.167 | 36.6338 | 0.8026 | 1 | 1 |
44,366 | 3.10359 | 1.63379 | 1.39569 | 1.6361 | 74 | -0.2378 | -0.0174 | 0.2204 | 964.8103 | 0.150059 | -401.93686 | -401.929903 | -401.928959 | -401.968293 | 28.06 | O=C1CC2C3CC(C1)N23 | O=C1CC2CC3C(C1)N23 | false | CC1CC2CC3C(C1)C23 | O=C1CC2CC3C(C1)N23 | 123.155 | 32.061 | 0.1744 | 2 | 0 |
15,693 | 2.975 | 2.02164 | 1.41717 | 2.0209 | 65.98 | -0.2518 | 0.0173 | 0.2691 | 912.8528 | 0.143119 | -401.007847 | -401.000059 | -400.999115 | -401.040193 | 28.225 | COC1CCOC1=N | COC1CCOC1=N | true | CCC1CCCC1C | N=C1CCCO1 | 115.132 | 29.0927 | 0.39897 | 3 | 1 |
90,342 | 3.90209 | 1.18363 | 0.97605 | 0.0635 | 94.94 | -0.195 | 0.001 | 0.196 | 1,278.0162 | 0.184581 | -349.993037 | -349.984818 | -349.983874 | -350.026326 | 32.089 | CC1CC2=CCCC2=C1 | CC1C=C2CCC=C2C1 | false | CC1CC2CCCC2C1 | C1=C2CCC=C2CC1 | 120.195 | 39.181 | 2.6728 | 0 | 0 |
24,169 | 4.73988 | 0.94048 | 0.89253 | 4.2748 | 77.51 | -0.2244 | 0.0283 | 0.2527 | 1,331.4583 | 0.150591 | -398.129082 | -398.121186 | -398.120242 | -398.162979 | 29.135 | C(C1CN1)N1C=CN=C1 | c1cn(CC2CN2)cn1 | false | C1CCC(CC2CC2)C1 | c1cn(CC2CN2)cn1 | 123.159 | 34.0177 | -0.1451 | 3 | 1 |
90,869 | 3.26449 | 1.51408 | 1.29215 | 1.3523 | 81.01 | -0.2358 | 0.0861 | 0.3219 | 1,066.508 | 0.18493 | -387.07106 | -387.06359 | -387.062646 | -387.1026 | 30.944 | CC1CC2CC3C(O1)C23 | CC1CC2CC3C(O1)C23 | true | CC1CC2CC3C(C1)C23 | C1CC2CC3C(O1)C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
124,199 | 4.26311 | 0.78284 | 0.7683 | 6.2513 | 77.67 | -0.2483 | 0.0117 | 0.26 | 1,530.9072 | 0.124601 | -396.913307 | -396.904398 | -396.903454 | -396.950618 | 29.973 | CC#CCN1C=NN=C1 | CC#CCn1cnnc1 | false | CCCCC1CCCC1 | c1nnc[nH]1 | 121.143 | 33.472 | 0.3014 | 3 | 0 |
99,678 | 1.95368 | 1.42786 | 0.97516 | 3.4237 | 79.7 | -0.2368 | 0.0301 | 0.2668 | 1,279.3657 | 0.172053 | -399.307281 | -399.297815 | -399.296871 | -399.341988 | 34.246 | NCC(C#N)N1CCC1 | N#CC(CN)N1CCC1 | false | CCC(CC)C1CCC1 | C1CNC1 | 125.175 | 34.6454 | -0.45702 | 3 | 1 |
112,599 | 3.26989 | 0.92013 | 0.84475 | 4.4582 | 72.98 | -0.2767 | 0.013 | 0.2898 | 1,392.438 | 0.146094 | -439.077381 | -439.067915 | -439.066971 | -439.112046 | 34.501 | OCC1CC(O)(C1)C#N | N#CC1(O)CC(CO)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 127.143 | 30.3726 | -0.35662 | 3 | 2 |
41,147 | 2.93844 | 1.91755 | 1.46514 | 1.6582 | 79.28 | -0.2343 | 0.0075 | 0.2418 | 934.6117 | 0.162512 | -385.848516 | -385.842044 | -385.8411 | -385.878855 | 28.056 | C1OC23CC(C2)C=CC13 | C1=CC2COC23CC1C3 | false | C1CC2CCC23CC1C3 | C1=CC2COC23CC1C3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
49,954 | 2.53372 | 1.31218 | 0.99612 | 2.8134 | 77.18 | -0.2625 | -0.0204 | 0.2421 | 1,167.258 | 0.096942 | -399.460025 | -399.451077 | -399.450133 | -399.493797 | 32.396 | O=CN1CC1(C#C)C#C | C#CC1(C#C)CN1C=O | false | CCC1CC1(CC)CC | C1CN1 | 119.123 | 33.167 | -0.5364 | 1 | 0 |
110,615 | 3.1438 | 1.25204 | 1.11533 | 1.7977 | 78.28 | -0.2247 | 0.0655 | 0.2902 | 1,190.8164 | 0.169273 | -403.074101 | -403.065311 | -403.064367 | -403.107656 | 33.468 | CCN1C2C3OC3(C)C12 | CCN1C2C3OC3(C)C21 | false | CCC1C2C3CC3(C)C12 | N1C2C1C1OC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
93,059 | 2.30723 | 1.55033 | 1.08934 | 1.2898 | 87.52 | -0.2226 | -0.0308 | 0.1918 | 1,183.018 | 0.183714 | -387.104595 | -387.095677 | -387.094733 | -387.138055 | 34.579 | CC1CC=CC=CC1O | CC1CC=CC=CC1O | true | CC1CCCCCC1C | C1=CCCCC=C1 | 124.183 | 38.0678 | 1.4995 | 1 | 1 |
1,366 | 8.95139 | 1.45747 | 1.26307 | 5.8999 | 54.85 | -0.2937 | -0.0832 | 0.2104 | 846.9512 | 0.064294 | -322.161948 | -322.154824 | -322.15388 | -322.193705 | 23.798 | O=C(CC#N)C#C | C#CC(=O)CC#N | false | CCCC(C)CC | 93.085 | 24.07 | 0.10238 | 2 | 0 | |
11,306 | 5.00921 | 1.34315 | 1.20735 | 3.8842 | 61.52 | -0.243 | -0.0337 | 0.2092 | 1,007.0763 | 0.129072 | -420.882246 | -420.874247 | -420.873303 | -420.915621 | 27.96 | CC1COC(O1)C=O | CC1COC(C=O)O1 | false | CCC1CCC(C)C1 | C1COCO1 | 116.116 | 26.351 | -0.0533 | 3 | 0 |
19,333 | 5.01711 | 1.69578 | 1.50363 | 3.9206 | 66.38 | -0.2464 | 0.0051 | 0.2515 | 828.8537 | 0.108116 | -341.506618 | -341.500298 | -341.499354 | -341.536929 | 24.734 | N#CC12CC1N1CC21 | N#CC12CC1N1CC12 | false | CCC12CC1C1CC12 | C1C2C1N1CC21 | 106.128 | 26.945 | -0.03352 | 2 | 0 |
121,104 | 4.71207 | 0.75402 | 0.69036 | 1.9255 | 75.94 | -0.2527 | 0.0817 | 0.3344 | 1,670.4961 | 0.181488 | -461.36549 | -461.355555 | -461.354611 | -461.40135 | 35.227 | CC1COC(CCO)O1 | CC1COC(CCO)O1 | true | CCCC1CCC(C)C1 | C1COCO1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
130,274 | 2.07878 | 1.91111 | 0.99697 | 1.9465 | 68.41 | -0.2321 | -0.0099 | 0.2222 | 1,081.3407 | 0.090534 | -448.946642 | -448.938528 | -448.937583 | -448.979137 | 30.211 | NC1=NOC(N)=C1C#N | N#Cc1c(N)noc1N | false | CCC1C(C)CCC1C | c1cnoc1 | 124.103 | 30.0428 | -0.28932 | 5 | 2 |
19,781 | 3.25634 | 2.59599 | 1.74211 | 3.9737 | 60.98 | -0.2221 | -0.0334 | 0.1887 | 738.3068 | 0.10927 | -378.671129 | -378.665153 | -378.664209 | -378.701117 | 23.69 | O=C1C2NC2C2NC12 | O=C1C2NC2C2NC12 | true | CC1C2CC2C2CC12 | O=C1C2NC2C2NC12 | 110.116 | 26.4304 | -1.7501 | 3 | 2 |
35,268 | 3.30203 | 0.90953 | 0.80524 | 0.7164 | 86.16 | -0.2312 | 0.0492 | 0.2804 | 1,474.9892 | 0.169734 | -365.929616 | -365.920418 | -365.919474 | -365.964284 | 34.554 | C#CC1CC1CN1CC1 | C#CC1CC1CN1CC1 | true | CCC1CC1CC1CC1 | C1CC1CN1CC1 | 121.183 | 36.87 | 0.5713 | 1 | 0 |
34,922 | 2.92018 | 1.64067 | 1.30768 | 6.1992 | 71.89 | -0.2429 | 0.0436 | 0.2865 | 972.8652 | 0.127209 | -396.88426 | -396.87733 | -396.876386 | -396.9157 | 27.399 | N#CC1C2NC2C2NC12 | N#CC1C2NC2C2NC12 | true | CCC1C2CC2C2CC12 | C1C2NC2C2NC12 | 121.143 | 30.5264 | -1.17942 | 3 | 2 |
95,431 | 2.72428 | 1.2042 | 0.85865 | 6.7049 | 79.82 | -0.2097 | -0.0207 | 0.189 | 1,296.1603 | 0.148693 | -439.116069 | -439.107428 | -439.106484 | -439.149344 | 32.38 | OC1CNC=C(C1)C=O | O=CC1=CNCC(O)C1 | false | CCC1CCCC(C)C1 | C1=CNCCC1 | 127.143 | 32.7735 | -0.5766 | 3 | 2 |
84,030 | 2.64077 | 1.46636 | 1.20352 | 1.8637 | 78.4 | -0.2387 | 0.0815 | 0.3202 | 1,128.0318 | 0.184476 | -424.212641 | -424.204415 | -424.203471 | -424.245215 | 32.33 | CC1C2CCOCOC12 | CC1C2CCOCOC12 | true | CC1C2CCCCCC12 | C1CC2CC2OCO1 | 128.171 | 32.963 | 1.0153 | 2 | 0 |
87,688 | 2.64253 | 1.23976 | 1.033 | 2.69 | 78.02 | -0.2312 | -0.0176 | 0.2136 | 1,233.3586 | 0.157142 | -423.020878 | -423.011515 | -423.010571 | -423.055407 | 34.373 | CC1CC2(CC2O)C1=O | CC1CC2(CC2O)C1=O | true | CC1CC2(CC2C)C1C | O=C1CCC12CC2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
87,105 | 2.92937 | 1.19031 | 0.99648 | 4.6418 | 75.86 | -0.2536 | -0.0883 | 0.1652 | 1,219.2076 | 0.133062 | -417.993863 | -417.984285 | -417.983341 | -418.028795 | 33.98 | CN1CC1(C)C(=O)C#N | CN1CC1(C)C(=O)C#N | true | CCC(C)C1(C)CC1C | C1CN1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
25,520 | 5.4847 | 1.03869 | 0.87747 | 5.4829 | 68.71 | -0.2724 | -0.0609 | 0.2115 | 1,213.5377 | 0.090726 | -452.821148 | -452.814015 | -452.813071 | -452.853668 | 25.21 | O=COC1=NC=CC=N1 | O=COc1ncccn1 | false | CCCC1CCCCC1 | c1cncnc1 | 124.099 | 28.724 | 0.0118 | 4 | 0 |
94,928 | 3.96108 | 1.08022 | 0.95401 | 3.3752 | 74.52 | -0.2526 | -0.0033 | 0.2494 | 1,249.3274 | 0.147428 | -439.084953 | -439.07664 | -439.075695 | -439.118112 | 30.684 | CC1OCC2C1N2C=O | CC1OCC2C1N2C=O | true | CCC1C2CCC(C)C12 | C1OCC2NC12 | 127.143 | 30.893 | -0.3857 | 2 | 0 |
90,419 | 2.39498 | 1.58163 | 1.22883 | 3.5659 | 79.93 | -0.2347 | 0.0317 | 0.2664 | 1,114.2741 | 0.171044 | -403.163093 | -403.154167 | -403.153223 | -403.196841 | 33.012 | CC1CC2C1C(=O)N2C | CC1CC2C1C(=O)N2C | true | CC1CC2C(C)C(C)C12 | O=C1NC2CCC12 | 125.171 | 33.829 | 0.483 | 1 | 0 |
115,947 | 3.06818 | 1.19231 | 0.99045 | 1.8024 | 84.5 | -0.2408 | 0.0779 | 0.3187 | 1,299.1986 | 0.207628 | -388.296102 | -388.287424 | -388.28648 | -388.329539 | 33.648 | CCC1CCC2OCC12 | CCC1CCC2OCC12 | true | CCC1CCC2CCC12 | C1CC2COC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
19,549 | 4.19549 | 1.79321 | 1.77153 | 4.4814 | 67.16 | -0.2412 | -0.024 | 0.2172 | 797.771 | 0.119765 | -362.591566 | -362.585242 | -362.584298 | -362.622205 | 24.207 | O=CC12C3CN1CC23 | O=CC12C3CN1CC32 | false | CCC12C3CC1C2C3 | C1C2C3CN1C23 | 109.128 | 27.348 | -0.5007 | 2 | 0 |
55,249 | 3.28789 | 1.29634 | 1.05267 | 2.4671 | 57.6 | -0.2694 | 0.0019 | 0.2713 | 1,084.3491 | 0.101897 | -511.043128 | -511.035259 | -511.034315 | -511.076536 | 28.202 | NC(=O)C1COC(=O)O1 | NC(=O)C1COC(=O)O1 | true | CC1CCC(C(C)C)C1 | O=C1OCCO1 | 131.087 | 25.4154 | -0.9929 | 4 | 1 |
6,253 | 3.91387 | 1.42406 | 1.04566 | 2.0844 | 59.74 | -0.2433 | -0.0945 | 0.1488 | 1,032.4329 | 0.095463 | -431.968421 | -431.960526 | -431.959582 | -432.001051 | 28.041 | NC(=N)NC(=O)C=O | N=C(N)NC(=O)C=O | false | CCC(C)CC(C)C | 115.092 | 26.1208 | -1.80503 | 3 | 3 | |
85,140 | 2.18585 | 1.68701 | 1.16191 | 5.0536 | 71.65 | -0.2353 | 0.0008 | 0.2361 | 1,101.7079 | 0.147863 | -439.089363 | -439.081002 | -439.080058 | -439.122478 | 31.217 | CC1OC(=O)C11CCN1 | CC1OC(=O)C12CCN2 | false | CC1CC(C)C12CCC2 | O=C1OCC12CCN2 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
54,139 | 2.31571 | 1.3963 | 1.1183 | 1.7641 | 79.98 | -0.2394 | -0.0129 | 0.2265 | 1,204.0029 | 0.178287 | -424.242213 | -424.231666 | -424.230722 | -424.277136 | 39.317 | CC(=O)C1(C)CC1(C)O | CC(=O)C1(C)CC1(C)O | true | CC(C)C1(C)CC1(C)C | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
71,843 | 2.7081 | 1.89302 | 1.62034 | 0.2949 | 86.11 | -0.2258 | 0.0216 | 0.2474 | 956.3133 | 0.185046 | -349.93384 | -349.926709 | -349.925765 | -349.964626 | 30.786 | CC12CC3C=CC1CC23 | CC12CC3C=CC1CC32 | false | CC12CC3CCC1CC32 | C1=CC2CC3C1CC23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
36,692 | 4.90252 | 0.72819 | 0.69715 | 4.4791 | 83.36 | -0.2655 | 0.0387 | 0.3042 | 1,625.1533 | 0.171843 | -366.001713 | -365.993052 | -365.992107 | -366.035875 | 32.415 | N#CCCC1CC2CC12 | N#CCCC1CC2CC12 | true | CCCCC1CC2CC12 | C1CC2CC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
17,369 | 4.3115 | 1.62649 | 1.43745 | 4.5362 | 64.58 | -0.2273 | 0.0346 | 0.2619 | 886.3409 | 0.132362 | -379.908898 | -379.901737 | -379.900793 | -379.940766 | 27.416 | NC(=O)C1CC2NC12 | NC(=O)C1CC2NC21 | false | CC(C)C1CC2CC21 | C1CC2NC12 | 112.132 | 28.0131 | -1.168 | 2 | 2 |
72,956 | 2.53242 | 1.46924 | 1.17744 | 0.7933 | 89.94 | -0.2355 | 0.0546 | 0.2901 | 1,157.6495 | 0.180498 | -349.901792 | -349.892327 | -349.891383 | -349.935132 | 36.882 | CC12CCC1C2(C)C#C | C#CC1(C)C2CCC21C | false | CCC1(C)C2CCC21C | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
42,672 | 2.6329 | 1.71039 | 1.20158 | 4.9075 | 71.34 | -0.265 | -0.0185 | 0.2465 | 988.0974 | 0.101642 | -399.502714 | -399.495896 | -399.494952 | -399.534169 | 26.239 | O=C1C2C3CC2(C#N)C13 | N#CC12CC3C1C(=O)C32 | false | CCC12CC3C1C(C)C32 | O=C1C2C3CC2C13 | 119.123 | 28.14 | 0.34498 | 2 | 0 |
108,350 | 2.60106 | 1.60497 | 1.28938 | 2.6434 | 77.68 | -0.2312 | 0.0636 | 0.2948 | 1,057.5052 | 0.172225 | -403.073546 | -403.065744 | -403.0648 | -403.105643 | 31.562 | OCC12CCC1C1CN21 | OCC12CCC1C1CN12 | false | CCC12CCC1C1CC12 | C1CC2C1C1CN21 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
66,838 | 2.64035 | 1.9526 | 1.45246 | 1.6193 | 82.43 | -0.2178 | 0.0914 | 0.3091 | 988.4495 | 0.171207 | -365.944034 | -365.936256 | -365.935312 | -365.975711 | 31.372 | CC12C3CC4C3C1(C)N24 | CC12C3CC4C3C1(C)N42 | false | CC12C3CC4C3C1(C)C42 | C1C2C3C1N1C2C31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
109,733 | 2.04049 | 1.60391 | 1.06426 | 5.0056 | 72.84 | -0.2454 | 0.0295 | 0.2748 | 1,172.5193 | 0.159292 | -456.359468 | -456.350075 | -456.349131 | -456.393436 | 35.082 | CC1C(CO)N1C(N)=O | CC1C(CO)N1C(N)=O | true | CCC1C(C)C1C(C)C | C1CN1 | 130.147 | 31.7582 | -0.8699 | 2 | 2 |
40,796 | 3.57574 | 1.02973 | 0.85783 | 0.2235 | 90.97 | -0.2343 | 0.0335 | 0.2678 | 1,417.7903 | 0.207933 | -351.164548 | -351.155983 | -351.155039 | -351.197896 | 33.885 | C1CC1C1CCC=CC1 | C1=CCC(C2CC2)CC1 | false | C1CCC(C2CC2)CC1 | C1=CCC(C2CC2)CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
101,395 | 2.65172 | 1.1 | 0.82594 | 2.1762 | 76.19 | -0.2625 | 0.0235 | 0.286 | 1,388.6985 | 0.170262 | -440.280987 | -440.271353 | -440.270408 | -440.315843 | 35.039 | CC(CO)C1COC1=N | CC(CO)C1COC1=N | true | CCC(C)C1CCC1C | N=C1CCO1 | 129.159 | 33.4185 | 0.23847 | 3 | 2 |
100,778 | 2.91116 | 0.9044 | 0.73623 | 0.0884 | 96.29 | -0.2693 | 0.091 | 0.3603 | 1,678.9775 | 0.250683 | -353.554493 | -353.543256 | -353.542312 | -353.591204 | 42.124 | CCC(C)C(C)C1CC1 | CCC(C)C(C)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
11,765 | 4.49714 | 1.66037 | 1.51417 | 0.7728 | 78.15 | -0.2521 | 0.049 | 0.3011 | 896.4829 | 0.15565 | -310.632209 | -310.625375 | -310.62443 | -310.662794 | 28.134 | C#CC12CC(C1)CC2 | C#CC12CCC(C1)C2 | false | CCC12CCC(C1)C2 | C1CC2CC1C2 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
55,131 | 2.51186 | 1.53842 | 1.15957 | 5.8232 | 71.75 | -0.2331 | 0.0235 | 0.2566 | 1,084.6614 | 0.148529 | -439.087739 | -439.079482 | -439.078538 | -439.120704 | 31.907 | [NH3+]C12CC1CC2C([O-])=O | [NH3+]C12CC1CC2C(=O)[O-] | false | CC(C)C1CC2CC21C | C1CC2CC12 | 127.143 | 26.8401 | -2.2432 | 2 | 1 |
72,530 | 2.69548 | 1.73346 | 1.72758 | 1.1692 | 74.93 | -0.2425 | 0.0024 | 0.2449 | 932.2647 | 0.160718 | -423.027873 | -423.020474 | -423.01953 | -423.059068 | 30.351 | CC12COC(CO1)C=C2 | CC12C=CC(CO1)OC2 | false | CC12CCC(CC1)CC2 | C1=CC2COC1CO2 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
108,493 | 2.71727 | 1.47913 | 1.20102 | 1.7516 | 83.06 | -0.2362 | 0.0149 | 0.251 | 1,139.6063 | 0.183371 | -387.092812 | -387.084377 | -387.083433 | -387.125842 | 32.668 | CCC12OCC1CC=C2 | CCC12C=CCC1CO2 | false | CCC12CCCC1CC2 | C1=CC2OCC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
27,644 | 3.03791 | 1.27399 | 0.9046 | 4.3465 | 83.9 | -0.1878 | 0.021 | 0.2088 | 1,250.9831 | 0.124216 | -396.946 | -396.936958 | -396.936013 | -396.9795 | 33.452 | CC1=NC(C#C)=C(N)N1 | C#Cc1nc(C)[nH]c1N | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 121.143 | 35.6721 | 0.28162 | 2 | 2 |
23,557 | 2.39468 | 1.59312 | 1.08571 | 0.9787 | 77.99 | -0.2318 | 0.0035 | 0.2353 | 1,113.476 | 0.136122 | -417.901197 | -417.893249 | -417.892305 | -417.933597 | 30.788 | ON=C1C2CC2C11CN1 | ON=C1C2CC2C12CN2 | false | CCC1C2CC2C12CC2 | N=C1C2CC2C12CN2 | 124.143 | 31.5522 | -0.1917 | 3 | 2 |
22,127 | 3.78237 | 0.92145 | 0.87568 | 1.5464 | 70.56 | -0.2541 | -0.0436 | 0.2105 | 1,321.0393 | 0.121171 | -474.975499 | -474.966677 | -474.965733 | -475.009355 | 32.717 | ON=C1CC(O)(C1)C=O | O=CC1(O)CC(=NO)C1 | false | CCC1CC(C)(CC)C1 | N=C1CCC1 | 129.115 | 29.4693 | -0.4596 | 4 | 2 |
15,248 | 2.72416 | 1.68374 | 1.27065 | 4.2572 | 66.38 | -0.2432 | 0.0121 | 0.2553 | 999.0252 | 0.140473 | -400.985887 | -400.977003 | -400.976059 | -401.019522 | 31.025 | CC1C(CO)N1C=O | CC1C(CO)N1C=O | true | CCC1C(C)C1CC | C1CN1 | 115.132 | 28.2388 | -0.7922 | 2 | 1 |
50,626 | 3.06671 | 1.20189 | 0.90117 | 2.6954 | 77.85 | -0.2511 | -0.028 | 0.2231 | 1,272.3273 | 0.159021 | -423.033542 | -423.024967 | -423.024023 | -423.067493 | 31.695 | O=CC1CCC=CCO1 | O=CC1CCC=CCO1 | true | CCC1CCCCCC1 | C1=CCOCCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
51,063 | 5.29263 | 1.08 | 1.06673 | 3.8586 | 69.07 | -0.2434 | -0.0018 | 0.2417 | 1,120.326 | 0.111161 | -420.524086 | -420.517004 | -420.516059 | -420.5562 | 27.002 | O=COC12C3C4C3C1C24 | O=COC12C3C4C3C1C42 | false | CCCC12C3C4C3C1C42 | C12C3C1C1C2C31 | 122.123 | 27.33 | 0.0336 | 2 | 0 |
85,160 | 2.07458 | 1.6883 | 1.02164 | 1.5173 | 74 | -0.2523 | -0.0235 | 0.2289 | 1,172.8299 | 0.145525 | -439.111375 | -439.102108 | -439.101164 | -439.146056 | 33.463 | CC1OC(=N)C1C(C)=O | CC(=O)C1C(=N)OC1C | false | CC(C)C1C(C)CC1C | N=C1CCO1 | 127.143 | 32.4447 | 0.58757 | 3 | 1 |
52,301 | 5.11387 | 0.80107 | 0.74156 | 1.8046 | 71.51 | -0.2541 | 0.0073 | 0.2614 | 1,486.5905 | 0.136906 | -455.147877 | -455.139304 | -455.13836 | -455.183088 | 29.591 | N=COCC1COC=N1 | N=COCC1COC=N1 | true | CCCCC1CCCC1 | C1=NCCO1 | 128.131 | 32.9677 | 0.03717 | 4 | 1 |
108,720 | 3.50265 | 1.05188 | 0.83516 | 6.2675 | 79.44 | -0.2218 | -0.0159 | 0.206 | 1,357.4694 | 0.147885 | -439.128285 | -439.119189 | -439.118245 | -439.162406 | 33.236 | CNC1=CC(=O)C(O)C1 | CNC1=CC(=O)C(O)C1 | true | CCC1CC(C)C(C)C1 | O=C1C=CCC1 | 127.143 | 32.7735 | -0.5766 | 3 | 2 |
54,362 | 2.17453 | 1.68653 | 1.09897 | 1.9912 | 65.46 | -0.2572 | -0.0512 | 0.206 | 1,080.5735 | 0.123454 | -475.037148 | -475.028473 | -475.027529 | -475.071692 | 31.037 | NC(=O)C1(COC1)C=O | NC(=O)C1(C=O)COC1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 129.115 | 28.5104 | -1.3128 | 3 | 1 |
107,202 | 3.76092 | 1.22253 | 1.10083 | 2.9313 | 81.2 | -0.2267 | 0.0704 | 0.2971 | 1,189.6957 | 0.185049 | -383.236599 | -383.228554 | -383.22761 | -383.269084 | 32.228 | CCC12CC3NC3C1N2 | CCC12CC3NC3C1N2 | true | CCC12CC3CC3C1C2 | C1C2NC2C2NC12 | 124.187 | 35.2744 | -0.1489 | 2 | 2 |
41,043 | 3.59237 | 1.8598 | 1.53434 | 1.3544 | 75.01 | -0.227 | 0.0661 | 0.2931 | 878.0897 | 0.137409 | -384.551975 | -384.545687 | -384.544743 | -384.58237 | 26.287 | C1OCC23C4C5C(C24)C135 | C1OCC23C4C5C(C42)C153 | false | C1CC23C4C2C2C4C23C1 | C1OCC23C4C5C(C42)C153 | 120.151 | 29.645 | 0.5086 | 1 | 0 |
2,863 | 5.93768 | 1.44492 | 1.31469 | 1.0188 | 61.45 | -0.2437 | 0.0813 | 0.325 | 948.347 | 0.146852 | -346.816694 | -346.808471 | -346.807527 | -346.849494 | 28.758 | COC1CC1CO | COC1CC1CO | true | CCC1CC1CC | C1CC1 | 102.133 | 25.9898 | 0.0136 | 2 | 1 |
78,580 | 5.15473 | 1.06984 | 1.02289 | 0.921 | 83.22 | -0.2159 | 0.045 | 0.2609 | 1,206.4522 | 0.146546 | -364.673229 | -364.665419 | -364.664475 | -364.705291 | 30.994 | CN1C2C3C(C#C)C2C13 | C#CC1C2C3C1C2N3C | false | CCC1C2C3C(C)C2C13 | C1C2C3NC2C13 | 119.167 | 34.642 | 0.178 | 1 | 0 |
113,682 | 2.66769 | 0.99149 | 0.89053 | 2.3526 | 69.62 | -0.2522 | 0.0138 | 0.266 | 1,380.4207 | 0.146186 | -476.223893 | -476.213998 | -476.213054 | -476.259715 | 34.37 | CNC(=O)C1OC1CO | CNC(=O)C1OC1CO | true | CCC(C)C1CC1CC | C1CO1 | 131.131 | 29.8135 | -1.5079 | 3 | 2 |
23,598 | 3.71735 | 1.21425 | 1.14443 | 0.991 | 78.95 | -0.2412 | 0.0042 | 0.2454 | 1,119.8141 | 0.147893 | -401.849255 | -401.841713 | -401.840769 | -401.881249 | 30.3 | ON=C1CC2C3CC3C12 | ON=C1CC2C3CC3C12 | true | CCC1CC2C3CC3C12 | N=C1CC2C3CC3C12 | 123.155 | 32.4155 | 1.1024 | 2 | 1 |
68,685 | 2.60577 | 1.78521 | 1.49369 | 1.1561 | 82.08 | -0.2296 | 0.0186 | 0.2482 | 998.436 | 0.185106 | -387.103326 | -387.095797 | -387.094853 | -387.134565 | 31.492 | CC12CC(COC1)C=C2 | CC12C=CC(COC1)C2 | false | CC12CCCC(CC1)C2 | C1=CC2COCC1C2 | 124.183 | 36.173 | 1.599 | 1 | 0 |
53,739 | 3.95263 | 0.72952 | 0.64909 | 3.0968 | 78.86 | -0.252 | -0.0219 | 0.2302 | 1,678.7687 | 0.122246 | -437.867977 | -437.858338 | -437.857394 | -437.903724 | 34.462 | NC(=O)C#CC1(O)CC1 | NC(=O)C#CC1(O)CC1 | true | CC(C)CCC1(C)CC1 | C1CC1 | 125.127 | 31.1542 | -1 | 2 | 2 |
30,644 | 3.90778 | 0.92994 | 0.90859 | 2.221 | 73.84 | -0.2377 | 0.005 | 0.2427 | 1,338.5108 | 0.147786 | -439.114747 | -439.105778 | -439.104833 | -439.149186 | 32.067 | CC(CO)C1=CN=CO1 | CC(CO)c1cnco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 127.143 | 32.0038 | 0.7704 | 3 | 1 |
45,627 | 4.7895 | 1.06578 | 0.91786 | 3.5871 | 72.3 | -0.2422 | -0.0037 | 0.2385 | 1,233.2117 | 0.125902 | -434.091529 | -434.083825 | -434.082881 | -434.124272 | 28.67 | O=C1CN=C(N1)N1CC1 | O=C1CN=C(N2CC2)N1 | false | CC1CCC(C2CC2)C1 | O=C1CN=C(N2CC2)N1 | 125.131 | 32.0177 | -1.2122 | 3 | 1 |
20,074 | 5.45025 | 1.36745 | 1.16502 | 1.3144 | 64.89 | -0.2488 | 0.0803 | 0.3291 | 1,028.712 | 0.14356 | -400.964362 | -400.956902 | -400.955957 | -400.997236 | 26.695 | C1NC1C1OCCO1 | C1COC(C2CN2)O1 | false | C1CCC(C2CC2)C1 | C1COC(C2CN2)O1 | 115.132 | 27.4827 | -0.6689 | 3 | 1 |
23,803 | 4.22552 | 1.90258 | 1.31189 | 2.6909 | 48.85 | -0.2956 | -0.121 | 0.1746 | 786.5505 | 0.046973 | -474.591955 | -474.586021 | -474.585077 | -474.622367 | 21.32 | FC1=CC(=O)ON=N1 | O=c1cc(F)nno1 | false | CC1CCCC(C)C1 | O=c1ccnno1 | 116.051 | 20.526 | -0.4311 | 4 | 0 |
6,973 | 2.58328 | 2.24185 | 1.67692 | 1.8291 | 70.76 | -0.2433 | 0.0282 | 0.2714 | 886.9761 | 0.164953 | -365.094861 | -365.086515 | -365.08557 | -365.1277 | 31.548 | CC1N=COC1(C)C | CC1N=COC1(C)C | true | CC1CCCC1(C)C | C1=NCCO1 | 113.16 | 33.118 | 1.212 | 2 | 0 |
72,012 | 2.50323 | 1.99548 | 1.4661 | 3.1156 | 75.09 | -0.2363 | -0.0176 | 0.2187 | 943.1668 | 0.149142 | -401.906054 | -401.8989 | -401.897956 | -401.937343 | 28.968 | CC12CN3CC1C(=O)C23 | CC12CN3CC1C(=O)C32 | false | CC1C2CC3CC2(C)C31 | O=C1C2CN3CC2C13 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
120,659 | 3.10389 | 0.97415 | 0.85327 | 1.5074 | 80.07 | -0.2135 | 0.0705 | 0.284 | 1,453.8696 | 0.180615 | -424.1792 | -424.169655 | -424.16871 | -424.214444 | 34.703 | CCOC1CC11CCO1 | CCOC1CC12CCO2 | false | CCCC1CC12CCC2 | C1CC2(CC2)O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
116,788 | 3.66533 | 0.68644 | 0.61403 | 3.8775 | 80.08 | -0.2498 | 0.0153 | 0.2651 | 1,834.4293 | 0.167944 | -440.255417 | -440.244964 | -440.24402 | -440.292919 | 35.678 | COC=NCC1OC1C | COC=NCC1OC1C | true | CCCCCC1CC1C | C1CO1 | 129.159 | 34.703 | 0.4484 | 3 | 0 |
53,147 | 3.26563 | 0.96687 | 0.8651 | 0.3653 | 93.67 | -0.2346 | 0.0528 | 0.2874 | 1,463.3181 | 0.18163 | -349.893095 | -349.883614 | -349.88267 | -349.929538 | 34.996 | CC#CC1C2CC1(C)C2 | CC#CC1C2CC1(C)C2 | true | CCCC1C2CC1(C)C2 | C1C2CC1C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
45,297 | 4.32023 | 1.26303 | 1.01464 | 4.5856 | 85.13 | -0.2306 | -0.0576 | 0.173 | 1,130.3597 | 0.138578 | -384.743212 | -384.736308 | -384.735363 | -384.774578 | 27.631 | O=C1CC2CC=CC2=C1 | O=C1C=C2C=CCC2C1 | false | CC1CC2CCCC2C1 | O=C1C=C2C=CCC2C1 | 120.151 | 34.954 | 1.4617 | 1 | 0 |
101,330 | 2.62698 | 0.98993 | 0.82034 | 1.9327 | 83.1 | -0.2387 | 0.0688 | 0.3075 | 1,520.0237 | 0.203453 | -425.40209 | -425.391411 | -425.390467 | -425.437828 | 39.143 | CCC(O)C1CC1OC | CCC(O)C1CC1OC | true | CCC(C)C1CC1CC | C1CC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
11,177 | 3.885 | 1.53881 | 1.34074 | 3.4532 | 66.75 | -0.2437 | 0.0214 | 0.2652 | 932.6668 | 0.119674 | -362.675655 | -362.668274 | -362.66733 | -362.707572 | 27.64 | O=C1CCC(N1)C#C | C#CC1CCC(=O)N1 | false | CCC1CCC(C)C1 | O=C1CCCN1 | 109.128 | 29.9977 | -0.1018 | 1 | 1 |
116,856 | 5.10244 | 0.54178 | 0.49436 | 0.9183 | 83.77 | -0.2524 | -0.0169 | 0.2355 | 2,214.9958 | 0.144646 | -439.034304 | -439.023762 | -439.022817 | -439.071796 | 35.267 | COCC#CC(=N)OC | COCC#CC(=N)OC | true | CCCCCC(C)CC | 127.143 | 34.3877 | 0.25987 | 3 | 1 | |
43,079 | 2.63168 | 2.03366 | 1.72698 | 2.357 | 73.58 | -0.2218 | -0.0189 | 0.203 | 873.0258 | 0.151835 | -401.957647 | -401.951408 | -401.950464 | -401.988024 | 26.39 | O=C1C2CC3CC1CN23 | O=C1C2CC3CC1N3C2 | false | CC1C2CC3CC1C3C2 | O=C1C2CC3CC1N3C2 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
79,122 | 4.30385 | 1.32329 | 1.15095 | 2.6346 | 72.68 | -0.2208 | 0.0055 | 0.2263 | 1,062.7324 | 0.137343 | -417.960595 | -417.953504 | -417.952559 | -417.991817 | 28.568 | CN1C2C3NC(=O)C2C13 | CN1C2C3NC(=O)C2C31 | false | CC1CC2C3C(C)C2C13 | O=C1NC2C3NC2C13 | 124.143 | 30.7597 | -1.2028 | 2 | 1 |
70,073 | 2.86475 | 1.4817 | 1.13503 | 2.9898 | 75.51 | -0.2385 | -0.053 | 0.1854 | 1,071.8306 | 0.136239 | -421.846578 | -421.838834 | -421.83789 | -421.878635 | 30.623 | OC12CC1C=CC(=O)C2 | O=C1C=CC2CC2(O)C1 | false | CC1CCC2CC2(C)C1 | O=C1C=CC2CC2C1 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
20,068 | 5.33566 | 1.31418 | 1.12949 | 1.4136 | 67.86 | -0.2492 | 0.0902 | 0.3394 | 1,063.587 | 0.155034 | -384.922225 | -384.914708 | -384.913763 | -384.954858 | 27.525 | C1CC1C1COCO1 | C1OCC(C2CC2)O1 | false | C1CCC(C2CC2)C1 | C1OCC(C2CC2)O1 | 114.144 | 28.416 | 0.7693 | 2 | 0 |
44,460 | 4.19056 | 1.45363 | 1.32989 | 5.3066 | 69.33 | -0.2527 | 0.0118 | 0.2646 | 958.3403 | 0.126561 | -437.83353 | -437.827186 | -437.826242 | -437.864178 | 26.117 | O=C1CC23CC(N2)C3O1 | O=C1CC23CC(N2)C3O1 | true | CC1CC2C3CC2(C1)C3 | O=C1CC23CC(N2)C3O1 | 125.127 | 28.7687 | -0.5838 | 3 | 1 |
65,169 | 2.51712 | 1.32163 | 1.18771 | 3.016 | 78.08 | -0.2376 | 0.0242 | 0.2617 | 1,144.9157 | 0.145168 | -401.859771 | -401.850672 | -401.849727 | -401.893818 | 34.023 | CC1(CN1)C1OC1C#C | C#CC1OC1C1(C)CN1 | false | CCC1CC1C1(C)CC1 | C1NC1C1CO1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
53,791 | 2.46182 | 1.30789 | 1.05491 | 1.0957 | 75.92 | -0.2371 | -0.0629 | 0.1742 | 1,230.9043 | 0.16794 | -440.347751 | -440.337212 | -440.336268 | -440.382905 | 38.869 | CC(C)(C)C(=O)C(N)=O | CC(C)(C)C(=O)C(N)=O | true | CC(C)C(C)C(C)(C)C | 129.159 | 33.6564 | 0.0869 | 2 | 1 | |
1,172 | 4.2202 | 1.86552 | 1.76295 | 2.0516 | 58.82 | -0.2598 | 0.0281 | 0.2879 | 780.1821 | 0.121833 | -345.61476 | -345.606416 | -345.605472 | -345.646596 | 30.608 | CC(O)(CO)C#C | C#CC(C)(O)CO | false | CCC(C)(C)CC | 100.117 | 26.5426 | -0.6371 | 2 | 2 | |
22,023 | 2.5532 | 1.60115 | 0.9849 | 3.3343 | 79.18 | -0.1706 | -0.0168 | 0.1538 | 1,115.1923 | 0.114613 | -450.08668 | -450.078628 | -450.077684 | -450.118874 | 31.125 | NC1=CNN=CC1=NO | Nc1c[nH]ncc1=NO | false | CCC1CCCCC1C | N=c1cc[nH]nc1 | 126.119 | 30.3496 | -0.7182 | 4 | 3 |
100,059 | 2.87297 | 1.03115 | 0.94287 | 1.9609 | 87.73 | -0.2411 | 0.0683 | 0.3094 | 1,415.8462 | 0.227386 | -389.475841 | -389.465171 | -389.464227 | -389.511837 | 39.624 | CCC(C)(C)C1COC1 | CCC(C)(C)C1COC1 | true | CCC(C)(C)C1CCC1 | C1COC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
47,064 | 3.06622 | 1.52998 | 1.26606 | 4.7935 | 71.04 | -0.2531 | 0.0463 | 0.2994 | 1,025.7895 | 0.150957 | -439.125919 | -439.11855 | -439.117606 | -439.158137 | 28.654 | O=C1NCC2CCC2O1 | O=C1NCC2CCC2O1 | true | CC1CCC2CCC2C1 | O=C1NCC2CCC2O1 | 127.143 | 30.9957 | 0.5048 | 2 | 1 |
55,331 | 2.34197 | 1.52475 | 1.01089 | 3.1024 | 69.81 | -0.243 | 0.004 | 0.247 | 1,135.9692 | 0.125526 | -434.081438 | -434.072832 | -434.071888 | -434.115976 | 31.104 | NC(=O)C1NCC1C#N | N#CC1CNC1C(N)=O | false | CCC1CCC1C(C)C | C1CNC1 | 125.131 | 30.0881 | -1.41672 | 3 | 2 |
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