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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
110,524 | 2.79224 | 1.38815 | 1.22019 | 3.1147 | 78.8 | -0.2348 | 0.0823 | 0.3171 | 1,119.3503 | 0.171761 | -403.074828 | -403.066649 | -403.065705 | -403.107389 | 32.133 | CC12C3CN1C(CO)C23 | CC12C3CN1C(CO)C32 | false | CCC1C2CC3C1C23C | C1C2C3CN1C23 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
29,222 | 3.19775 | 1.38088 | 0.96815 | 6.5434 | 73.58 | -0.2081 | -0.0301 | 0.1781 | 1,135.6084 | 0.114466 | -454.00476 | -453.996903 | -453.995959 | -454.036859 | 30.579 | NC1=COC(=O)C=C1N | Nc1coc(=O)cc1N | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 126.115 | 33.8028 | -0.1958 | 4 | 2 |
127,836 | 3.8917 | 1.13567 | 0.8888 | 4.9263 | 86.71 | -0.2089 | -0.0481 | 0.1609 | 1,300.1104 | 0.135461 | -414.167366 | -414.158389 | -414.157444 | -414.201643 | 32.057 | CN=C1C=C(C)NN=N1 | CN=c1cc(C)[nH]nn1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]nn1 | 124.147 | 32.6067 | -0.35638 | 3 | 1 |
76,671 | 2.96389 | 1.15668 | 1.06183 | 3.5196 | 61.12 | -0.2392 | 0.0484 | 0.2876 | 1,168.4462 | 0.122395 | -512.163509 | -512.154143 | -512.153199 | -512.198319 | 33.756 | NC(=O)OC1C(O)C1O | NC(=O)OC1C(O)C1O | true | CC(C)CC1C(C)C1C | C1CC1 | 133.103 | 26.47 | -1.8143 | 4 | 3 |
61,695 | 2.16398 | 1.25985 | 1.02772 | 4.152 | 75 | -0.2733 | -0.01 | 0.2634 | 1,210.7269 | 0.106973 | -420.564288 | -420.554476 | -420.553532 | -420.59893 | 35.054 | CC(OC=O)(C#C)C#C | C#CC(C)(C#C)OC=O | false | CCCC(C)(CC)CC | 122.123 | 33.22 | 0.1845 | 2 | 0 | |
80,183 | 2.28252 | 1.65631 | 1.38204 | 4.0472 | 74.19 | -0.2661 | 0.0107 | 0.2768 | 1,043.7405 | 0.159568 | -423.062908 | -423.054506 | -423.053561 | -423.095729 | 32.024 | CC1C2OC(=O)C(C)C12 | CC1C(=O)OC2C(C)C12 | false | CC1CC2C(C)C2C1C | O=C1CC2CC2O1 | 126.155 | 31.698 | 0.8138 | 2 | 0 |
46,977 | 2.98743 | 1.8225 | 1.28914 | 4.7311 | 60.85 | -0.2628 | -0.0119 | 0.2509 | 919.2137 | 0.103628 | -473.873166 | -473.866578 | -473.865634 | -473.904855 | 24.442 | O=C1OCC2OC=NC12 | O=C1OCC2OC=NC12 | true | CC1CCC2CCCC12 | O=C1OCC2OC=NC12 | 127.099 | 28.112 | -0.6611 | 4 | 0 |
62,583 | 3.19251 | 1.45744 | 1.31345 | 1.4037 | 81.99 | -0.2271 | 0.0687 | 0.2958 | 1,076.9138 | 0.182658 | -387.031593 | -387.023437 | -387.022493 | -387.063476 | 33.592 | CC1(O)C2C1C1CCC21 | CC1(O)C2C3CCC3C21 | false | CC1(C)C2C3CCC3C21 | C1CC2C1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
51,437 | 3.3998 | 1.0859 | 0.91363 | 3.7777 | 73.64 | -0.2585 | -0.0119 | 0.2466 | 1,262.486 | 0.124126 | -434.007144 | -433.998964 | -433.998019 | -434.041319 | 29.441 | N=COC1C2CN2C1=N | N=COC1C(=N)N2CC12 | false | CCCC1C(C)C2CC12 | N=C1CC2CN12 | 125.131 | 31.8774 | -0.34626 | 3 | 2 |
43,012 | 2.59743 | 2.01328 | 1.30833 | 2.8852 | 72.07 | -0.2368 | -0.007 | 0.2298 | 957.431 | 0.138278 | -417.975686 | -417.96874 | -417.967796 | -418.006961 | 27.67 | O=C1C2CN2CC2CN12 | O=C1C2CN2CC2CN12 | true | CC1C2CC2CC2CC21 | O=C1C2CN2CC2CN12 | 124.143 | 30.862 | -1.105 | 2 | 0 |
86,357 | 2.5038 | 1.24145 | 0.89808 | 3.3761 | 76.66 | -0.2355 | 0.0332 | 0.2687 | 1,289.118 | 0.158588 | -419.19431 | -419.184923 | -419.183979 | -419.228997 | 34.1 | CN1CC(O)C1CC#N | CN1CC(O)C1CC#N | true | CCCC1C(C)CC1C | C1CNC1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
30,171 | 4.35127 | 1.27289 | 1.03205 | 0.7341 | 78.47 | -0.169 | 0.0625 | 0.2316 | 1,157.8401 | 0.149869 | -401.981697 | -401.97391 | -401.972966 | -402.014128 | 30.401 | CC1CC2=C(NC=C2)O1 | CC1Cc2cc[nH]c2O1 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)OCC2 | 123.155 | 34.5867 | 1.3381 | 1 | 1 |
64,438 | 2.17664 | 1.6425 | 1.20498 | 3.5945 | 82.16 | -0.234 | 0.0343 | 0.2683 | 1,147.5567 | 0.195686 | -404.410401 | -404.401198 | -404.400254 | -404.443961 | 35.698 | CC1(C)CCCNC1=O | CC1(C)CCCNC1=O | true | CC1CCCCC1(C)C | O=C1CCCCN1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
128,981 | 3.99002 | 1.8017 | 1.24122 | 3.6738 | 76.2 | -0.2269 | -0.0754 | 0.1515 | 903.3778 | 0.094338 | -411.818434 | -411.812717 | -411.811773 | -411.84841 | 23.01 | N1C=NC2=CC=NC2=N1 | c1cc2nc[nH]nc-2n1 | false | C1CCC2CCCC2C1 | c1cc2nc[nH]nc-2n1 | 120.115 | 30.7997 | 0.3045 | 3 | 1 |
39,434 | 2.37653 | 1.92206 | 1.32966 | 1.1454 | 81.88 | -0.2448 | 0.0846 | 0.3293 | 1,033.0946 | 0.185504 | -387.070318 | -387.06294 | -387.061995 | -387.101812 | 30.535 | C1C2COCC3CCC123 | C1CC23CC2COCC13 | false | C1CC2CCC23CC3C1 | C1CC23CC2COCC13 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
28,923 | 2.38886 | 1.84824 | 1.04559 | 2.0849 | 76.92 | -0.1913 | 0.0135 | 0.2048 | 1,078.7543 | 0.127341 | -434.134844 | -434.126884 | -434.125939 | -434.16672 | 31.558 | NC1=NC=CC(O)=C1N | Nc1nccc(O)c1N | false | CC1CCCC(C)C1C | c1ccncc1 | 125.131 | 34.7266 | -0.0484 | 4 | 3 |
107,668 | 3.15084 | 1.24027 | 1.04558 | 1.7621 | 81.57 | -0.2352 | 0.0829 | 0.3181 | 1,246.3386 | 0.196433 | -404.337221 | -404.328562 | -404.327618 | -404.370475 | 33.647 | CCC12COCCC1N2 | CCC12COCCC1N2 | true | CCC12CCCCC1C2 | C1CC2NC2CO1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
123,988 | 3.86357 | 1.703 | 1.19061 | 2.8116 | 60.33 | -0.2791 | -0.057 | 0.2221 | 915.4459 | 0.079925 | -468.763977 | -468.757955 | -468.757011 | -468.794671 | 22.843 | C1N=COC2=NON=C12 | C1=NCc2nonc2O1 | false | C1CCC2CCCC2C1 | C1=NCc2nonc2O1 | 125.087 | 27.122 | -0.0097 | 5 | 0 |
51,830 | 3.16523 | 1.08626 | 0.88252 | 1.9919 | 66.95 | -0.2586 | -0.031 | 0.2276 | 1,269.3478 | 0.123484 | -475.038858 | -475.030355 | -475.029411 | -475.073389 | 29.529 | N=C1OCOC1CC=O | N=C1OCOC1CC=O | true | CCCC1CCCC1C | N=C1COCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
129,868 | 3.41414 | 1.28598 | 0.93495 | 5.1586 | 73.86 | -0.1921 | -0.0688 | 0.1234 | 1,127.5351 | 0.077424 | -468.82305 | -468.815355 | -468.814411 | -468.855321 | 28.226 | NC1=CC2=C(ON=N2)O1 | Nc1cc2nnoc2o1 | false | CC1CC2CCCC2C1 | c1cc2nnoc2o1 | 125.087 | 28.4824 | 0.398 | 5 | 1 |
48,368 | 2.52743 | 1.48493 | 1.0888 | 3.6754 | 68.75 | -0.2503 | -0.0372 | 0.2131 | 1,120.213 | 0.134149 | -458.921412 | -458.912897 | -458.911952 | -458.95544 | 30.31 | O=CC1(CO1)C1CCO1 | O=CC1(C2CCO2)CO1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CO2)O1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
44,428 | 3.65191 | 1.44706 | 1.42052 | 3.3134 | 69.5 | -0.2599 | -0.0166 | 0.2433 | 949.6916 | 0.125462 | -437.782305 | -437.775576 | -437.774631 | -437.813272 | 27.304 | O=C1NC2C3CCC12O3 | O=C1NC2C3CCC12O3 | true | CC1CC2C3CCC12C3 | O=C1NC2C3CCC12O3 | 125.127 | 28.7687 | -0.5838 | 2 | 1 |
31,712 | 6.16333 | 0.86277 | 0.76767 | 2.4588 | 75.16 | -0.2141 | 0.0314 | 0.2455 | 1,498.418 | 0.147087 | -439.118524 | -439.109378 | -439.108433 | -439.15332 | 32.293 | CCC1=COC(OC)=N1 | CCc1coc(OC)n1 | false | CCC1CCC(CC)C1 | c1cocn1 | 127.143 | 32.433 | 1.2456 | 3 | 0 |
39,042 | 2.53384 | 2.24981 | 1.51098 | 1.7432 | 76.1 | -0.2402 | 0.0097 | 0.2498 | 900.7754 | 0.150433 | -401.899449 | -401.892874 | -401.89193 | -401.929895 | 27.846 | C1C2OC=NC3CC12C3 | C1=NC2CC3(C2)CC3O1 | false | C1CC2CC3(C2)CC3C1 | C1=NC2CC3(C2)CC3O1 | 123.155 | 33.437 | 0.966 | 2 | 0 |
125,122 | 2.91242 | 1.26176 | 0.93328 | 2.7249 | 71.16 | -0.2142 | 0.031 | 0.2452 | 1,222.8621 | 0.136041 | -455.162895 | -455.153584 | -455.15264 | -455.197021 | 33.586 | CC1=C(O)NN=C1CO | Cc1c(CO)n[nH]c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 128.131 | 30.9123 | -0.08398 | 3 | 3 |
6,029 | 2.34909 | 1.85562 | 1.44865 | 1.538 | 71.14 | -0.2481 | -0.0203 | 0.2278 | 991.2024 | 0.173134 | -386.156859 | -386.146842 | -386.145898 | -386.190879 | 36.491 | CC(O)C(C)(C)C=O | CC(O)C(C)(C)C=O | true | CCC(C)(C)C(C)C | 116.16 | 31.5258 | 0.5923 | 2 | 1 | |
129,433 | 4.6048 | 1.05671 | 0.86029 | 1.5704 | 67.28 | -0.241 | -0.0439 | 0.1971 | 1,249.1968 | 0.101735 | -470.035623 | -470.027338 | -470.026394 | -470.068727 | 30.395 | NC(=O)C1=CC(N)=NO1 | NC(=O)c1cc(N)no1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 127.103 | 29.4333 | -0.6443 | 4 | 2 |
43,178 | 2.26163 | 1.86388 | 1.76597 | 1.5027 | 67.34 | -0.2375 | -0.0268 | 0.2107 | 899.8255 | 0.138364 | -458.975061 | -458.968111 | -458.967167 | -459.006331 | 27.354 | O=C1C2COC1COC2 | O=C1C2COCC1OC2 | false | CC1C2CCCC1CC2 | O=C1C2COCC1OC2 | 128.127 | 29.056 | -0.3993 | 3 | 0 |
101,101 | 3.20367 | 1.03818 | 0.92112 | 2.0233 | 89.03 | -0.2223 | 0.0724 | 0.2947 | 1,409.4808 | 0.217741 | -368.342717 | -368.333243 | -368.332299 | -368.377292 | 36.296 | CCC(C)C12CN(C1)C2 | CCC(C)C12CN(C1)C2 | true | CCC(C)C12CC(C1)C2 | C1C2CN1C2 | 125.215 | 38.328 | 1.3481 | 1 | 0 |
49,412 | 4.29959 | 1.46123 | 1.2882 | 0.8961 | 68.66 | -0.2576 | -0.0419 | 0.2158 | 946.0604 | 0.113711 | -416.762897 | -416.756192 | -416.755248 | -416.794486 | 25.59 | O=CC1C2C3C1N=CN23 | O=CC1C2N=CN3C1C23 | false | CCC1C2CCC3C1C23 | C1=NC2CC3C2N13 | 122.127 | 31.249 | -0.7216 | 3 | 0 |
3,464 | 5.33684 | 2.56588 | 2.52653 | 1.313 | 61.06 | -0.2248 | 0.0173 | 0.2421 | 607.6153 | 0.126748 | -308.477672 | -308.472025 | -308.471081 | -308.506617 | 23.092 | OC1C2CC1C=C2 | OC1C2C=CC1C2 | false | CC1C2CCC1C2 | C1=CC2CC1C2 | 96.129 | 26.7438 | 0.5532 | 1 | 1 |
76,428 | 2.99968 | 1.04259 | 0.9595 | 4.7139 | 76.18 | -0.2322 | 0.0275 | 0.2597 | 1,301.0589 | 0.157781 | -419.19722 | -419.187027 | -419.186082 | -419.232399 | 36.764 | CC1C(O)C1(N)CC#N | CC1C(O)C1(N)CC#N | true | CCCC1(C)C(C)C1C | C1CC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
69,186 | 2.11008 | 1.71267 | 1.16823 | 3.0862 | 75.36 | -0.2649 | -0.017 | 0.2479 | 1,077.8851 | 0.124032 | -396.904268 | -396.896006 | -396.895062 | -396.937212 | 30.649 | CC12CN1C(=N)C2C#N | CC12CN1C(=N)C2C#N | true | CCC1C(C)C2CC12C | N=C1CC2CN12 | 121.143 | 31.9407 | 0.19135 | 2 | 1 |
81,112 | 2.57689 | 1.76231 | 1.2783 | 4.6149 | 73.3 | -0.2615 | -0.0244 | 0.2371 | 994.6775 | 0.124039 | -400.711566 | -400.704024 | -400.70308 | -400.74333 | 29.535 | CC1C2OC1(C=C2)C#N | CC1C2C=CC1(C#N)O2 | false | CCC12CCC(C1)C2C | C1=CC2CC1O2 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
60,647 | 2.97527 | 1.13011 | 0.95032 | 5.1448 | 75.73 | -0.2444 | 0.0202 | 0.2646 | 1,291.5227 | 0.171009 | -440.30147 | -440.292377 | -440.291433 | -440.335753 | 33.435 | CC([NH+]1CCC1)C([O-])=O | CC(C(=O)[O-])[NH+]1CCC1 | false | CC(C)C(C)C1CCC1 | C1C[NH2+]C1 | 129.159 | 29.7827 | -2.5866 | 2 | 1 |
83,658 | 2.47073 | 1.75259 | 1.30657 | 2.8934 | 67.61 | -0.2408 | 0.0423 | 0.2831 | 994.2513 | 0.135374 | -458.889489 | -458.881696 | -458.880752 | -458.921884 | 29.709 | OC1C2COC2C11CO1 | OC1C2COC2C12CO2 | false | CC1C2CCC2C12CC2 | C1OC2C1CC21CO1 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
15,931 | 3.34531 | 1.88993 | 1.50427 | 2.8091 | 72.29 | -0.2438 | -0.0243 | 0.2195 | 894.3075 | 0.153998 | -347.791486 | -347.783992 | -347.783048 | -347.823941 | 28.025 | O=CC12CCC1CC2 | O=CC12CCC1CC2 | true | CCC12CCC1CC2 | C1CC2CCC12 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
53,802 | 2.72852 | 1.31089 | 1.08785 | 2.5676 | 70.99 | -0.2472 | -0.0639 | 0.1833 | 1,158.6749 | 0.133753 | -455.141778 | -455.132228 | -455.131284 | -455.176553 | 34.541 | CC1(CO1)C(=O)C(N)=N | CC1(C(=O)C(=N)N)CO1 | false | CC(C)C(C)C1(C)CC1 | C1CO1 | 128.131 | 31.2781 | -0.71963 | 3 | 2 |
37,848 | 2.55042 | 2.54208 | 1.97095 | 1.2329 | 75.67 | -0.2489 | 0.0836 | 0.3325 | 812.6477 | 0.164906 | -385.872637 | -385.867258 | -385.866314 | -385.901962 | 25.003 | C1C2C3CC4C1C2OC34 | C1C2C3CC4C1C2OC34 | true | C1C2C3CC4C1C2CC34 | C1C2C3CC4C1C2OC34 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
110,361 | 3.12435 | 1.08028 | 0.9608 | 2.4907 | 71.6 | -0.2446 | 0.0605 | 0.305 | 1,268.7953 | 0.15861 | -460.109566 | -460.100523 | -460.099579 | -460.143597 | 34.137 | OCC1C2C1C(O)C2O | OCC1C2C(O)C(O)C12 | false | CCC1C2C(C)C(C)C12 | C1CC2CC12 | 130.143 | 29.5694 | -1.4237 | 3 | 3 |
29,180 | 2.4295 | 1.81742 | 1.04077 | 5.8698 | 67.76 | -0.1908 | -0.0158 | 0.175 | 1,051.1665 | 0.101101 | -470.036627 | -470.028452 | -470.027508 | -470.069325 | 30.234 | OC1=CNC(=N)N1C=O | N=c1[nH]cc(O)n1C=O | false | CCC1C(C)CCC1C | N=c1[nH]cc[nH]1 | 127.103 | 28.4507 | -0.96043 | 4 | 3 |
27,145 | 2.78741 | 1.40552 | 0.98969 | 0.836 | 83.04 | -0.2012 | 0.038 | 0.2392 | 1,203.9633 | 0.161248 | -382.082643 | -382.074019 | -382.073075 | -382.116519 | 32.23 | CC1=C(NC=C1)C1CN1 | Cc1cc[nH]c1C1CN1 | false | CC1CCCC1C1CC1 | c1c[nH]c(C2CN2)c1 | 122.171 | 36.2734 | 0.96742 | 1 | 2 |
63,752 | 3.69418 | 1.05207 | 0.95951 | 2.2759 | 78.18 | -0.2425 | 0.0592 | 0.3017 | 1,292.1903 | 0.180877 | -424.195052 | -424.185869 | -424.184924 | -424.229208 | 35.019 | CC1(O)CC2(COC2)C1 | CC1(O)CC2(COC2)C1 | true | CC1(C)CC2(CCC2)C1 | C1CC2(C1)COC2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
32,783 | 3.12195 | 0.97875 | 0.78793 | 1.6034 | 74.76 | -0.2292 | 0.0064 | 0.2356 | 1,431.1837 | 0.147546 | -439.122755 | -439.113594 | -439.11265 | -439.157664 | 32.438 | CC1=C(CCO)N=CO1 | Cc1ocnc1CCO | false | CCCC1CCCC1C | c1cocn1 | 127.143 | 32.0298 | 0.51782 | 3 | 1 |
86,339 | 2.15633 | 1.39956 | 0.97172 | 1.6579 | 85.65 | -0.2373 | 0.0862 | 0.3235 | 1,315.5445 | 0.204874 | -388.26945 | -388.259693 | -388.258748 | -388.304687 | 36.493 | CC1OC(C)C1C1CC1 | CC1OC(C)C1C1CC1 | true | CC1CC(C)C1C1CC1 | C1CC1C1COC1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
96,412 | 2.00961 | 1.5977 | 1.17687 | 1.5473 | 83.01 | -0.2528 | 0.0458 | 0.2986 | 1,159.3456 | 0.183581 | -387.081917 | -387.073104 | -387.07216 | -387.114872 | 35.026 | OC1CCCCC1C#C | C#CC1CCCCC1O | false | CCC1CCCCC1C | C1CCCCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
61,798 | 2.40599 | 0.98109 | 0.88992 | 4.1942 | 78.44 | -0.2508 | -0.0271 | 0.2238 | 1,425.7439 | 0.16712 | -440.296658 | -440.28584 | -440.284896 | -440.334403 | 37.026 | CC(OC=N)C(C)C=O | CC(C=O)C(C)OC=N | false | CCCC(C)C(C)CC | 129.159 | 34.5587 | 0.83357 | 3 | 1 | |
15,802 | 6.24151 | 0.91275 | 0.85785 | 2.3895 | 73.38 | -0.2549 | -0.0212 | 0.2338 | 1,390.8619 | 0.164647 | -365.064192 | -365.055201 | -365.054256 | -365.098789 | 31.622 | CCCC(=O)C1CN1 | CCCC(=O)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 113.16 | 31.7057 | 0.3274 | 2 | 1 |
1,012 | 9.26235 | 2.03346 | 1.6674 | 4.7027 | 56.92 | -0.2523 | -0.0466 | 0.2057 | 670.0093 | 0.068754 | -322.216227 | -322.210914 | -322.20997 | -322.245374 | 19.154 | N#CC1=CC=CO1 | N#Cc1ccco1 | false | CCC1CCCC1 | c1ccoc1 | 93.085 | 23.423 | 1.15128 | 2 | 0 |
130,801 | 3.23248 | 1.2696 | 1.01906 | 3.1385 | 56.96 | -0.3082 | -0.0739 | 0.2343 | 1,076.0803 | 0.065509 | -484.841666 | -484.834272 | -484.833328 | -484.874929 | 25.193 | O=C1ON=NN1CC#N | N#CCn1nnoc1=O | false | CCCC1CCCC1C | O=c1[nH]nno1 | 126.075 | 24.171 | -1.24512 | 6 | 0 |
48,128 | 3.05143 | 1.31475 | 0.92943 | 3.3235 | 81.51 | -0.206 | -0.0626 | 0.1434 | 1,212.923 | 0.136943 | -418.027338 | -418.019009 | -418.018065 | -418.061007 | 30.169 | N=C(C=O)N1CCC=C1 | N=C(C=O)N1C=CCC1 | false | CCC(C)C1CCCC1 | C1=CNCC1 | 124.143 | 34.2537 | 0.38197 | 2 | 1 |
118,996 | 3.2495 | 0.85427 | 0.83626 | 0.0661 | 95.3 | -0.2919 | 0.0726 | 0.3645 | 1,616.505 | 0.252803 | -353.586759 | -353.576216 | -353.575272 | -353.622383 | 40.005 | CCCC1(C)CCCC1 | CCCC1(C)CCCC1 | true | CCCC1(C)CCCC1 | C1CCCC1 | 126.243 | 41.483 | 3.3668 | 0 | 0 |
88,044 | 2.39764 | 1.40407 | 1.12342 | 2.1245 | 78.51 | -0.2392 | 0.0201 | 0.2594 | 1,159.3788 | 0.145367 | -401.850618 | -401.841679 | -401.840735 | -401.884438 | 33.139 | CN1CC11COC1C#C | C#CC1OCC12CN2C | false | CCC1CCC12CC2C | C1NC12COC2 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
108,568 | 3.28642 | 1.44087 | 1.25772 | 2.5445 | 74.15 | -0.2325 | 0.0847 | 0.3172 | 1,053.2408 | 0.160838 | -422.990609 | -422.983048 | -422.982104 | -423.022671 | 30.106 | OCC12OCC3CC1C23 | OCC12OCC3CC1C32 | false | CCC12CCC3CC1C32 | C1OC2C3CC1C32 | 126.155 | 30.8558 | 0.0136 | 2 | 1 |
10,448 | 2.93929 | 1.77329 | 1.28949 | 6.0991 | 59.01 | -0.3214 | -0.0204 | 0.301 | 909.1844 | 0.082794 | -377.513529 | -377.506013 | -377.505069 | -377.546006 | 25.966 | N#CCC1(CO1)C#N | N#CCC1(C#N)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 108.1 | 24.526 | 0.19266 | 3 | 0 |
50,851 | 2.68301 | 0.96432 | 0.73285 | 2.242 | 80.35 | -0.251 | -0.0146 | 0.2364 | 1,531.5831 | 0.159668 | -419.234717 | -419.225426 | -419.224481 | -419.269943 | 33.503 | N=CNC(=O)CC1CC1 | N=CNC(=O)CC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 126.159 | 34.2674 | 0.50977 | 2 | 2 |
60,473 | 5.4512 | 0.51038 | 0.48256 | 1.3067 | 90.17 | -0.2539 | 0.0348 | 0.2887 | 2,308.691 | 0.201759 | -388.251084 | -388.239631 | -388.238686 | -388.288988 | 40.386 | CC(C)CCOCC#C | C#CCOCCC(C)C | false | CCCCCCC(C)C | 126.199 | 39.107 | 1.6823 | 1 | 0 | |
25,026 | 5.11778 | 0.98943 | 0.87345 | 3.9397 | 67.77 | -0.2225 | 0.0086 | 0.2311 | 1,264.5263 | 0.114351 | -453.965611 | -453.958015 | -453.957071 | -453.998394 | 28.117 | O=C1NC(=CO1)C1CN1 | O=c1[nH]c(C2CN2)co1 | false | CC1CCC(C2CC2)C1 | O=c1[nH]c(C2CN2)co1 | 126.115 | 30.0724 | -0.3878 | 3 | 2 |
11,500 | 5.12328 | 1.09497 | 0.97128 | 4.9393 | 74.75 | -0.2414 | -0.0391 | 0.2023 | 1,176.0215 | 0.118692 | -358.839146 | -358.830976 | -358.830032 | -358.872349 | 29.489 | NC(=NC1CC1)C#N | N#CC(N)=NC1CC1 | false | CCC(C)CC1CC1 | C1CC1 | 109.132 | 30.2574 | 0.02958 | 2 | 1 |
12,842 | 2.96148 | 2.48831 | 1.79285 | 2.6444 | 64.49 | -0.2425 | 0.0083 | 0.2508 | 776.3086 | 0.131075 | -383.724086 | -383.717228 | -383.716284 | -383.755018 | 26.6 | OC12COC1C=CC2 | OC12CC=CC1OC2 | false | CC12CCCC1CC2 | C1=CC2OCC2C1 | 112.128 | 28.4468 | 0.0762 | 2 | 1 |
75,822 | 2.55138 | 1.63469 | 1.21726 | 3.3466 | 70.84 | -0.2437 | 0.0028 | 0.2466 | 1,057.0504 | 0.14818 | -439.110151 | -439.101759 | -439.100815 | -439.142855 | 32.114 | CC12CC1OC(=O)C2N | CC12CC1OC(=O)C2N | true | CC1CC2CC2(C)C1C | O=C1CC2CC2O1 | 127.143 | 30.5794 | -0.3509 | 3 | 1 |
73,440 | 2.87397 | 1.89599 | 1.47775 | 1.6211 | 78.39 | -0.2267 | 0.0064 | 0.2331 | 947.5614 | 0.161601 | -385.887076 | -385.880021 | -385.879077 | -385.918027 | 29.27 | CC12COC3C=CC1C23 | CC12COC3C=CC1C32 | false | CC12CCC3CCC1C32 | C1=CC2C3COC1C23 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
5,724 | 4.76741 | 2.11002 | 1.50591 | 2.7455 | 71.1 | -0.1768 | 0.0542 | 0.2311 | 816.4347 | 0.134968 | -342.81308 | -342.806828 | -342.805883 | -342.843352 | 24.694 | C1CN2C=CC=C2N1 | c1cc2n(c1)CCN2 | false | C1CC2CCCC2C1 | c1cc2n(c1)CCN2 | 108.144 | 32.9217 | 0.9136 | 2 | 1 |
64,276 | 2.81517 | 1.47931 | 1.32777 | 0.4652 | 77.64 | -0.2264 | 0.0793 | 0.3056 | 1,082.6744 | 0.181707 | -424.208048 | -424.199346 | -424.198402 | -424.240689 | 34.545 | CC1(C)COC2CC2O1 | CC1(C)COC2CC2O1 | true | CC1(C)CCC2CC2C1 | C1COC2CC2O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
48,121 | 3.03482 | 1.36161 | 0.95089 | 2.9112 | 72.32 | -0.2447 | -0.0718 | 0.1728 | 1,166.4413 | 0.124245 | -437.924047 | -437.915861 | -437.914917 | -437.957484 | 29.295 | O=CC(=O)N1CC=CC1 | O=CC(=O)N1CC=CC1 | true | CCC(C)C1CCCC1 | C1=CCNC1 | 125.127 | 31.784 | -0.4163 | 2 | 0 |
9,383 | 4.76036 | 0.8602 | 0.76321 | 1.2662 | 78.72 | -0.2516 | 0.0413 | 0.2929 | 1,533.7088 | 0.17335 | -348.966476 | -348.956277 | -348.955333 | -349.002579 | 35.712 | CCCOC(C)C#C | C#CC(C)OCCC | false | CCCCC(C)CC | 112.172 | 34.538 | 1.4347 | 1 | 0 | |
133,802 | 3.0464 | 0.89833 | 0.81121 | 3.0217 | 58.34 | -0.2525 | 0.074 | 0.3264 | 1,413.5329 | 0.131159 | -586.636047 | -586.626209 | -586.625264 | -586.671597 | 34.321 | COCC(N)C(F)(F)F | COCC(N)C(F)(F)F | true | CCCC(C)C(C)(C)C | 143.108 | 25.9064 | 0.5224 | 2 | 1 | |
53,282 | 2.50825 | 0.95642 | 0.79844 | 1.5011 | 93.14 | -0.219 | 0.042 | 0.2611 | 1,571.3084 | 0.191229 | -367.168954 | -367.158033 | -367.157088 | -367.207375 | 38.77 | CC#CC1CN1C(C)C | CC#CC1CN1C(C)C | true | CCCC1CC1C(C)C | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
11,291 | 4.01643 | 1.53596 | 1.34824 | 1.5854 | 65.95 | -0.2598 | 0.0338 | 0.2935 | 956.4088 | 0.129382 | -383.703372 | -383.695402 | -383.694458 | -383.736312 | 28.818 | CC1COC(O1)C#C | C#CC1OCC(C)O1 | false | CCC1CCC(C)C1 | C1COCO1 | 112.128 | 29.12 | 0.381 | 2 | 0 |
90,591 | 2.51547 | 1.51737 | 1.16683 | 1.4559 | 74.97 | -0.239 | -0.0214 | 0.2176 | 1,098.4711 | 0.158716 | -423.014688 | -423.006112 | -423.005168 | -423.047951 | 32.797 | CC1C2C(O)CC2C1=O | CC1C(=O)C2CC(O)C12 | false | CC1CC2C(C)C(C)C12 | O=C1CC2CCC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
90,865 | 3.3288 | 1.52048 | 1.29032 | 1.0464 | 77.29 | -0.2341 | 0.0823 | 0.3164 | 1,045.9698 | 0.173478 | -403.106673 | -403.099313 | -403.098368 | -403.138175 | 30.109 | CC1CC2C3C(CN23)O1 | CC1CC2C3C(CN23)O1 | true | CC1CC2CC3C(C1)C23 | C1CC2C3C(CN23)O1 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
48,145 | 4.16171 | 0.91563 | 0.76774 | 0.9809 | 70.79 | -0.2774 | -0.0938 | 0.1836 | 1,356.3036 | 0.088842 | -448.941487 | -448.932812 | -448.931868 | -448.976091 | 29.8 | N=C(NC(=N)C#N)C=O | N#CC(=N)NC(=N)C=O | false | CCC(C)CC(C)CC | 124.103 | 30.2661 | -0.74698 | 4 | 3 | |
16,542 | 3.16305 | 2.25294 | 1.55151 | 4.3079 | 67.24 | -0.2255 | 0.0204 | 0.246 | 838.7366 | 0.131012 | -379.878023 | -379.87063 | -379.869686 | -379.909992 | 26.776 | CN1C2COC2C1=N | CN1C(=N)C2OCC21 | false | CC1C(C)C2CCC12 | N=C1NC2COC12 | 112.132 | 29.0177 | -0.32353 | 2 | 1 |
106,441 | 2.61938 | 1.30435 | 1.03783 | 1.1819 | 82.69 | -0.2534 | 0.0434 | 0.2969 | 1,201.0301 | 0.158371 | -385.800009 | -385.791272 | -385.790328 | -385.833469 | 33.549 | OCC12CC(C1)C2C#C | C#CC1C2CC1(CO)C2 | false | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 122.167 | 34.5658 | 0.6381 | 1 | 1 |
32,696 | 5.29356 | 0.8705 | 0.79637 | 3.7866 | 74.07 | -0.1816 | 0.0436 | 0.2252 | 1,440.2461 | 0.134922 | -455.156767 | -455.147463 | -455.146519 | -455.19184 | 33.435 | CCN=C1NC(O)=CO1 | CCN=c1[nH]c(O)co1 | false | CCCC1CCC(C)C1 | N=c1[nH]cco1 | 128.131 | 30.8275 | 0.2339 | 3 | 2 |
51,989 | 6.29785 | 0.66069 | 0.62944 | 4.7699 | 67.33 | -0.264 | -0.0367 | 0.2274 | 1,691.1606 | 0.110358 | -491.119 | -491.109485 | -491.10854 | -491.155733 | 31.414 | N=CNC(=O)OCC=O | N=CNC(=O)OCC=O | true | CCCCC(C)CCC | 130.103 | 29.3314 | -0.48143 | 4 | 2 | |
95,883 | 2.19797 | 1.57684 | 1.15808 | 2.2004 | 72.17 | -0.2365 | -0.0279 | 0.2086 | 1,130.965 | 0.15848 | -460.167811 | -460.159176 | -460.158232 | -460.201084 | 32.246 | CC1COCC(O1)C=O | CC1COCC(C=O)O1 | false | CCC1CCCC(C)C1 | C1COCCO1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
124,381 | 5.01567 | 1.03632 | 0.86345 | 1.6548 | 68.9 | -0.2393 | 0.0007 | 0.2401 | 1,276.237 | 0.11301 | -453.997787 | -453.989548 | -453.988603 | -454.032215 | 29.088 | CC(=O)OC1=NNC=C1 | CC(=O)Oc1cc[nH]n1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 126.115 | 29.8967 | 0.335 | 3 | 1 |
54,347 | 2.00284 | 1.83142 | 1.18048 | 3.0132 | 69.39 | -0.2532 | -0.0097 | 0.2435 | 1,058.1182 | 0.125156 | -434.087824 | -434.07911 | -434.078166 | -434.12159 | 31.804 | NC(=O)C1(CCN1)C#N | N#CC1(C(N)=O)CCN1 | false | CCC1(C(C)C)CCC1 | C1CNC1 | 125.131 | 30.1581 | -1.27262 | 3 | 2 |
132,592 | 3.18321 | 1.39016 | 0.9734 | 1.2495 | 68.5 | -0.2412 | -0.0448 | 0.1964 | 1,110.369 | 0.100923 | -478.041304 | -478.03376 | -478.032815 | -478.073544 | 28.187 | CC1=NC=C(F)N=C1O | Cc1ncc(F)nc1O | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
27,995 | 2.61041 | 1.40512 | 0.91868 | 2.9476 | 72.02 | -0.2165 | -0.0472 | 0.1693 | 1,190.7353 | 0.11281 | -454.010993 | -454.002804 | -454.001859 | -454.043799 | 30.019 | CC1=NC(O)=CN1C=O | Cc1nc(O)cn1C=O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 126.115 | 30.7773 | -0.06458 | 4 | 1 |
128,738 | 2.71444 | 1.61163 | 1.01773 | 1.0057 | 71.02 | -0.2525 | -0.0736 | 0.1789 | 1,091.5675 | 0.100357 | -469.923926 | -469.916171 | -469.915227 | -469.9565 | 28.269 | COC1=NON=CC1=N | COc1noncc1=N | false | CCC1CCCCC1C | N=c1cnonc1 | 127.103 | 26.7047 | -0.44233 | 5 | 1 |
66,983 | 2.70257 | 1.69113 | 1.29142 | 2.9633 | 68.69 | -0.2309 | -0.0328 | 0.1981 | 978.1552 | 0.123476 | -437.796794 | -437.789268 | -437.788324 | -437.828858 | 29.01 | OC12C3CN(C13)C2C=O | O=CC1N2CC3C2C31O | false | CCC1C2CC3C2C13C | C1C2C3CN1C23 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
70,277 | 2.73741 | 1.41092 | 1.25801 | 2.9971 | 75.09 | -0.2338 | -0.0238 | 0.2101 | 1,090.5475 | 0.158169 | -423.02342 | -423.014942 | -423.013998 | -423.056724 | 32.025 | CC12CC1OC(C2)C=O | CC12CC(C=O)OC1C2 | false | CCC1CC2CC2(C)C1 | C1CC2CC2O1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
13,368 | 4.45378 | 1.17044 | 1.14088 | 1.9363 | 68.21 | -0.2484 | 0.0418 | 0.2901 | 1,124.641 | 0.12994 | -383.708654 | -383.700163 | -383.699218 | -383.74464 | 28.144 | CC#CC1OCCO1 | CC#CC1OCCO1 | true | CCCC1CCCC1 | C1COCO1 | 112.128 | 29.142 | 0.3826 | 2 | 0 |
116,504 | 2.7568 | 1.19042 | 0.91758 | 1.7255 | 82.34 | -0.2487 | 0.0819 | 0.3306 | 1,359.5029 | 0.206806 | -425.429815 | -425.420357 | -425.419413 | -425.464735 | 35.196 | COC1CCCCCO1 | COC1CCCCCO1 | true | CCC1CCCCCC1 | C1CCCOCC1 | 130.187 | 35.217 | 1.5495 | 2 | 0 |
55,733 | 2.22917 | 1.52773 | 1.04534 | 2.0749 | 69.38 | -0.2496 | -0.0405 | 0.2091 | 1,141.5414 | 0.135598 | -455.165428 | -455.156487 | -455.155543 | -455.199541 | 32.719 | NC(=O)CC1(CN1)C=O | NC(=O)CC1(C=O)CN1 | false | CCC1(CC(C)C)CC1 | C1CN1 | 128.131 | 30.6091 | -1.5973 | 3 | 2 |
50,055 | 3.48931 | 0.803 | 0.69437 | 4.423 | 79.92 | -0.2787 | -0.0645 | 0.2142 | 1,514.0707 | 0.088356 | -415.578427 | -415.570032 | -415.569088 | -415.612634 | 28.822 | O=CN1CC1C#CC#N | N#CC#CC1CN1C=O | false | CCCCC1CC1CC | C1CN1 | 120.111 | 29.947 | -0.64602 | 2 | 0 |
122,201 | 3.64572 | 0.72973 | 0.69791 | 2.222 | 82.61 | -0.2443 | 0.0703 | 0.3146 | 1,732.0652 | 0.203851 | -425.394147 | -425.383647 | -425.382703 | -425.430802 | 37.175 | COCCC1(C)COC1 | COCCC1(C)COC1 | true | CCCCC1(C)CCC1 | C1COC1 | 130.187 | 35.419 | 1.0594 | 2 | 0 |
69,860 | 2.71043 | 1.64107 | 1.18672 | 1.3307 | 83.81 | -0.2044 | 0.0271 | 0.2315 | 1,067.0748 | 0.146072 | -364.698861 | -364.690561 | -364.689617 | -364.731185 | 33.082 | CC12CC1C1NC21C#C | C#CC12NC1C1CC12C | false | CCC12CC1C1CC12C | C1C2C1C1NC21 | 119.167 | 34.7017 | 0.37 | 1 | 1 |
18,071 | 4.94676 | 1.22414 | 1.17712 | 3.0024 | 68.75 | -0.247 | -0.0227 | 0.2243 | 1,055.0094 | 0.141443 | -363.815842 | -363.808288 | -363.807343 | -363.848721 | 27.621 | O=CCN1C2CCC12 | O=CCN1C2CCC21 | false | CCCC1C2CCC12 | C1CC2NC12 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
121,072 | 3.08796 | 0.92302 | 0.79618 | 2.6551 | 76.63 | -0.2549 | 0.0309 | 0.2858 | 1,475.3702 | 0.17159 | -440.307621 | -440.298405 | -440.297461 | -440.342506 | 33.626 | OCCC1CCC(=N)O1 | N=C1CCC(CCO)O1 | false | CCCC1CCC(C)C1 | N=C1CCCO1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
97,907 | 4.35101 | 0.545 | 0.51549 | 2.8834 | 90.04 | -0.2434 | -0.0233 | 0.2202 | 2,183.7903 | 0.178936 | -387.084921 | -387.073629 | -387.072685 | -387.125058 | 38.322 | CCC#CCC(C)C=O | CCC#CCC(C)C=O | true | CCCCCC(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
126,381 | 2.70471 | 1.49758 | 0.97526 | 1.2409 | 79.82 | -0.2249 | -0.0625 | 0.1624 | 1,181.3687 | 0.137655 | -414.203534 | -414.195321 | -414.194377 | -414.236739 | 30.575 | CCC1=NC=NNC1=N | CCc1ncn[nH]c1=N | false | CCC1CCCCC1C | N=c1cncn[nH]1 | 124.147 | 31.6154 | -0.15343 | 3 | 2 |
85,545 | 2.54077 | 1.59781 | 1.09124 | 1.9802 | 73.38 | -0.2471 | 0.0224 | 0.2695 | 1,099.3371 | 0.149075 | -439.081517 | -439.073631 | -439.072687 | -439.113929 | 30.929 | OC1CC(=N)OC2CC12 | N=C1CC(O)C2CC2O1 | false | CC1CC(C)C2CC2C1 | N=C1CCC2CC2O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
33,090 | 6.36526 | 0.78187 | 0.70407 | 2.1945 | 71.91 | -0.1893 | 0.039 | 0.2283 | 1,569.0847 | 0.13619 | -455.175357 | -455.166544 | -455.1656 | -455.209257 | 32.289 | CCNC1=COC(O)=N1 | CCNc1coc(O)n1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 32.3315 | 0.812 | 4 | 2 |
21,655 | 3.35279 | 2.03548 | 1.28084 | 2.5887 | 64.3 | -0.1885 | 0.0523 | 0.2408 | 903.2074 | 0.12175 | -392.168554 | -392.160408 | -392.159464 | -392.200341 | 30.523 | NC1=NNC(N)=C1N | Nc1n[nH]c(N)c1N | false | CC1CCC(C)C1C | c1cn[nH]c1 | 113.124 | 31.8249 | -0.8437 | 4 | 4 |
125,980 | 3.7934 | 1.2543 | 1.09205 | 3.9386 | 67.85 | -0.2574 | -0.0624 | 0.195 | 1,095.7347 | 0.112187 | -450.042833 | -450.035199 | -450.034255 | -450.075598 | 27.777 | CC1CN1C1=NON=N1 | CC1CN1c1nnon1 | false | CC1CC1C1CCCC1 | C1CN1c1nnon1 | 126.119 | 28.901 | -0.3269 | 5 | 0 |
99,728 | 1.82295 | 1.66659 | 0.99564 | 5.4682 | 66.12 | -0.2383 | 0.003 | 0.2413 | 1,190.0083 | 0.135132 | -492.340558 | -492.331489 | -492.330545 | -492.374758 | 32.619 | C[NH2+]C(C(N)=O)C([O-])=O | C[NH2+]C(C(N)=O)C(=O)[O-] | false | CCC(C(C)C)C(C)C | 132.119 | 25.8388 | -4.2166 | 3 | 2 | |
28,655 | 5.73768 | 1.01957 | 0.86602 | 6.2424 | 82.7 | -0.2324 | -0.0392 | 0.1932 | 1,236.8911 | 0.104077 | -395.817055 | -395.809647 | -395.808703 | -395.848874 | 28.191 | NC1=NC=C(C=C1)C#N | N#Cc1ccc(N)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 119.127 | 33.3644 | 0.53548 | 3 | 1 |
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