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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
59,277 | 3.02786 | 1.28081 | 1.0079 | 1.2987 | 83.35 | -0.2264 | 0.0172 | 0.2436 | 1,232.8272 | 0.182813 | -387.085375 | -387.076659 | -387.075714 | -387.118636 | 34.252 | CC(O)C1C=CC2CC12 | CC(O)C1C=CC2CC21 | false | CC(C)C1CCC2CC21 | C1=CC2CC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
58,314 | 3.70565 | 0.67677 | 0.63859 | 1.4337 | 88.45 | -0.2535 | 0.0575 | 0.311 | 1,847.0458 | 0.202132 | -388.266275 | -388.254896 | -388.253952 | -388.303121 | 41.496 | CC(C)C(O)CCC#C | C#CCCC(O)C(C)C | false | CCCCC(C)C(C)C | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
64,482 | 2.48887 | 1.4106 | 1.17095 | 1.5394 | 82.06 | -0.2424 | 0.0789 | 0.3213 | 1,196.0149 | 0.20574 | -425.430504 | -425.421277 | -425.420333 | -425.463778 | 36.386 | CC1(C)COCCCO1 | CC1(C)COCCCO1 | true | CC1(C)CCCCCC1 | C1COCCOC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
69,210 | 2.67632 | 1.62163 | 1.17455 | 2.2619 | 69.99 | -0.2586 | -0.0283 | 0.2303 | 1,039.3809 | 0.125293 | -437.963356 | -437.955574 | -437.95463 | -437.995559 | 29.64 | CC12CC1C(=O)NC2=O | CC12CC1C(=O)NC2=O | true | CC1CC(C)C2(C)CC12 | O=C1NC(=O)C2CC12 | 125.127 | 29.3637 | -0.331 | 2 | 1 |
93,861 | 2.18802 | 1.72253 | 1.11015 | 2.2511 | 81.51 | -0.2382 | 0.0654 | 0.3036 | 1,171.632 | 0.194708 | -404.332851 | -404.323723 | -404.322779 | -404.366738 | 35.033 | CC1COC(C)C11CN1 | CC1COC(C)C12CN2 | false | CC1CCC(C)C12CC2 | C1CC2(CN2)CO1 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
38,289 | 3.63665 | 1.67026 | 1.64919 | 0.1363 | 84.64 | -0.2711 | 0.0956 | 0.3667 | 934.0363 | 0.187521 | -349.887804 | -349.881851 | -349.880907 | -349.91759 | 27.351 | C1C2CC1C1C3CC1C23 | C1C2CC1C1C3CC1C23 | true | C1C2CC1C1C3CC1C23 | C1C2CC1C1C3CC1C23 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
77,866 | 2.19703 | 1.66702 | 1.52972 | 2.1042 | 73.33 | -0.2499 | 0.0311 | 0.2811 | 979.2306 | 0.134929 | -421.75362 | -421.745242 | -421.744298 | -421.786123 | 32.661 | OC1C2C(C#C)C2C1O | C#CC1C2C(O)C(O)C12 | false | CCC1C2C(C)C(C)C12 | C1CC2CC12 | 124.139 | 31.3166 | -0.7828 | 2 | 2 |
51,086 | 4.21154 | 1.06844 | 1.02547 | 2.5275 | 73.81 | -0.2533 | 0.0157 | 0.2691 | 1,201.7556 | 0.148517 | -439.053117 | -439.045386 | -439.044442 | -439.08598 | 29.659 | N=COC12CC(C1)OC2 | N=COC12COC(C1)C2 | false | CCCC12CCC(C1)C2 | C1OC2CC1C2 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
11,756 | 5.22181 | 1.36113 | 1.25422 | 1.6905 | 72.55 | -0.2042 | 0.091 | 0.2952 | 1,041.1077 | 0.164193 | -364.996434 | -364.988085 | -364.987141 | -365.029044 | 31.006 | COC12CC1N(C)C2 | COC12CC1N(C)C2 | true | CCC12CC(C)C1C2 | C1NC2CC12 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
122,013 | 2.32899 | 0.68821 | 0.55759 | 0.9027 | 94.43 | -0.2456 | 0.0883 | 0.3339 | 2,153.3948 | 0.249066 | -390.705263 | -390.692973 | -390.692029 | -390.744334 | 43.238 | CCCOC(C)CCC | CCCOC(C)CCC | true | CCCCC(C)CCC | 130.231 | 40.613 | 2.6016 | 1 | 0 | |
13,351 | 4.68583 | 1.13823 | 1.0682 | 3.7131 | 72.88 | -0.2468 | 0.0351 | 0.2818 | 1,162.8387 | 0.167556 | -365.109132 | -365.100891 | -365.099947 | -365.143675 | 29.454 | O=CNC1CCCC1 | O=CNC1CCCC1 | true | CCCC1CCCC1 | C1CCCC1 | 113.16 | 31.4557 | 0.675 | 1 | 1 |
112,553 | 2.37467 | 1.11798 | 0.97182 | 1.3277 | 88.67 | -0.2589 | 0.074 | 0.3329 | 1,399.6618 | 0.227071 | -389.485682 | -389.474892 | -389.473948 | -389.520807 | 40.978 | CC1C(CO)CC1(C)C | CC1C(CO)CC1(C)C | true | CCC1CC(C)(C)C1C | C1CCC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
110,024 | 2.30122 | 1.41586 | 1.03348 | 3.8383 | 78.45 | -0.2319 | -0.0107 | 0.2212 | 1,241.0249 | 0.181848 | -424.265818 | -424.256366 | -424.255422 | -424.300282 | 35.418 | CCC1C(O)CCC1=O | CCC1C(=O)CCC1O | false | CCC1C(C)CCC1C | O=C1CCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
23,769 | 3.37131 | 2.40377 | 1.40324 | 2.1669 | 57.44 | -0.243 | -0.0613 | 0.1816 | 773.7829 | 0.072942 | -438.704439 | -438.698412 | -438.697468 | -438.734773 | 22.357 | FC1=CN=COC1=N | N=c1ocncc1F | false | CC1CCCCC1C | N=c1ccnco1 | 114.079 | 22.3157 | 0.29317 | 3 | 1 |
39,779 | 3.01787 | 1.86229 | 1.52167 | 2.9617 | 74.97 | -0.2276 | 0.0804 | 0.3081 | 914.9535 | 0.14982 | -401.861462 | -401.854951 | -401.854006 | -401.891937 | 27.756 | C1OC11C2CC1C1NC21 | C1C2C3NC3C1C21CO1 | false | C1C2C1C1CC2C12CC2 | C1C2C3NC3C1C21CO1 | 123.155 | 30.9917 | -0.2545 | 2 | 1 |
66,239 | 2.54175 | 1.39696 | 1.23149 | 1.8708 | 77.57 | -0.242 | 0.0865 | 0.3285 | 1,142.2678 | 0.182528 | -424.215143 | -424.206348 | -424.205404 | -424.248861 | 33.518 | CC1(CCCO1)C1CO1 | CC1(C2CO2)CCCO1 | false | CC1(C2CC2)CCCC1 | C1COC(C2CO2)C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
9,971 | 3.24274 | 1.43601 | 1.03627 | 5.5567 | 64.57 | -0.308 | -0.0148 | 0.2932 | 1,043.904 | 0.082311 | -340.367273 | -340.359171 | -340.358226 | -340.400334 | 27.824 | C#CC(CC#N)C#N | C#CC(C#N)CC#N | false | CCCC(CC)CC | 104.112 | 28.166 | 0.67306 | 2 | 0 | |
101,943 | 1.77548 | 1.43271 | 0.89407 | 1.7663 | 85.44 | -0.2563 | 0.0819 | 0.3382 | 1,396.7009 | 0.204739 | -388.255952 | -388.246012 | -388.245068 | -388.291539 | 36.642 | CCC(C1CC1)C1CO1 | CCC(C1CC1)C1CO1 | true | CCC(C1CC1)C1CC1 | C1CC1CC1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
110,555 | 3.10847 | 1.24227 | 1.04982 | 1.4464 | 83.77 | -0.2599 | 0.0768 | 0.3366 | 1,221.6309 | 0.182027 | -387.010662 | -387.001989 | -387.001045 | -387.043986 | 33.589 | CC12CC3C1C(CO)C23 | CC12CC3C1C(CO)C32 | false | CCC1C2C3CC2(C)C13 | C1C2C3CC2C13 | 124.183 | 33.7698 | 0.8807 | 1 | 1 |
104,076 | 2.75791 | 1.29615 | 1.14979 | 2.4072 | 72.63 | -0.223 | 0.0594 | 0.2823 | 1,167.6453 | 0.15889 | -456.372188 | -456.362947 | -456.362003 | -456.405991 | 34.654 | COC1(C)CN=C(N)O1 | COC1(C)CN=C(N)O1 | true | CCC1(C)CCC(C)C1 | C1=NCCO1 | 130.147 | 32.9884 | -0.3061 | 4 | 1 |
10,891 | 3.13036 | 1.94895 | 1.53951 | 4.5842 | 61.94 | -0.228 | -0.027 | 0.201 | 855.7856 | 0.117993 | -399.765832 | -399.758299 | -399.757355 | -399.79752 | 28.161 | CC12NC1C(=O)C2O | CC12NC1C(=O)C2O | true | CC1C(C)C2(C)CC12 | O=C1CC2NC12 | 113.116 | 26.3425 | -1.3395 | 3 | 2 |
60,352 | 3.26582 | 0.70978 | 0.68302 | 4.4856 | 84.22 | -0.2764 | 0.02 | 0.2964 | 1,779.8069 | 0.191082 | -404.363629 | -404.352518 | -404.351574 | -404.400969 | 39.143 | CC(C)COC(C)C#N | CC(C)COC(C)C#N | true | CCC(C)CCC(C)C | 127.187 | 35.865 | 1.57108 | 2 | 0 | |
65,859 | 3.64008 | 1.11251 | 1.0864 | 5.0476 | 67.3 | -0.2674 | 0.0064 | 0.2738 | 1,132.239 | 0.110892 | -457.766642 | -457.758305 | -457.757361 | -457.799604 | 31.24 | OC1(COC(=O)C1)C#C | C#CC1(O)COC(=O)C1 | false | CCC1(C)CCC(C)C1 | O=C1CCCO1 | 126.111 | 29.3588 | -0.7024 | 3 | 1 |
12,364 | 2.73991 | 1.97337 | 1.35092 | 0.1952 | 83.24 | -0.2353 | 0.033 | 0.2684 | 1,015.0169 | 0.201857 | -313.097911 | -313.089645 | -313.088701 | -313.129931 | 32.672 | CC1CCC=CC1C | CC1C=CCCC1C | false | CC1CCCCC1C | C1=CCCCC1 | 110.2 | 36.702 | 2.6086 | 0 | 0 |
3,717 | 7.05638 | 1.90454 | 1.65301 | 4.0273 | 58.84 | -0.2496 | 0.0024 | 0.2519 | 759.0825 | 0.115359 | -320.764992 | -320.758501 | -320.757557 | -320.79604 | 23.119 | CCC1=CNN=N1 | CCc1c[nH]nn1 | false | CCC1CCCC1 | c1c[nH]nn1 | 97.121 | 25.7607 | 0.3671 | 2 | 1 |
53,872 | 4.39774 | 0.67926 | 0.60237 | 2.8373 | 71.41 | -0.2503 | -0.0933 | 0.157 | 1,767.1262 | 0.130692 | -459.005794 | -458.995343 | -458.994398 | -459.043864 | 34.349 | CC(=O)C(=O)CCC=O | CC(=O)C(=O)CCC=O | true | CCCCC(C)C(C)C | 128.127 | 30.986 | 0.1236 | 3 | 0 | |
22,953 | 3.18604 | 0.94254 | 0.78189 | 3.3914 | 75.38 | -0.2467 | -0.0057 | 0.2411 | 1,424.099 | 0.135063 | -455.114346 | -455.105254 | -455.10431 | -455.149457 | 32.458 | ON=C1CCC1NC=O | O=CNC1CCC1=NO | false | CCCC1CCC1CC | N=C1CCC1 | 128.131 | 31.4432 | -0.275 | 3 | 2 |
95,882 | 2.71923 | 1.25294 | 1.02963 | 3.6034 | 75.46 | -0.223 | -0.0258 | 0.1971 | 1,228.2062 | 0.171108 | -440.288384 | -440.279554 | -440.27861 | -440.322027 | 33.163 | CC1COCC(N1)C=O | CC1COCC(C=O)N1 | false | CCC1CCCC(C)C1 | C1COCCN1 | 129.159 | 33.2687 | -0.4378 | 3 | 1 |
88,056 | 2.1795 | 1.42537 | 1.08651 | 2.5014 | 75.86 | -0.2422 | -0.0329 | 0.2092 | 1,191.6763 | 0.156833 | -422.998327 | -422.989116 | -422.988172 | -423.032986 | 33.142 | CC1CC11COC1C=O | CC1CC12COC2C=O | false | CCC1CCC12CC2C | C1CC12COC2 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
35,122 | 2.31933 | 1.63153 | 1.44335 | 4.9641 | 74.08 | -0.2359 | -0.0189 | 0.217 | 987.0237 | 0.1268 | -396.93414 | -396.926105 | -396.925161 | -396.966902 | 29.633 | N#CC1C=CCNC=N1 | N#CC1C=CCNC=N1 | true | CCC1CCCCCC1 | C1=CCNC=NC1 | 121.143 | 35.0357 | 0.06628 | 3 | 1 |
83,701 | 2.64118 | 1.52264 | 1.12465 | 2.291 | 83.53 | -0.2341 | 0.0167 | 0.2508 | 1,156.0228 | 0.183243 | -387.091688 | -387.083124 | -387.08218 | -387.124777 | 33.042 | CC1C2COC2C=C1C | CC1=CC2OCC2C1C | false | CC1CC2CCC2C1C | C1=CC2OCC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
13,385 | 5.49952 | 1.07034 | 0.97729 | 1.8693 | 71.77 | -0.2453 | 0.0262 | 0.2715 | 1,240.4698 | 0.166488 | -365.087734 | -365.079496 | -365.078552 | -365.121224 | 29.554 | CCCC1CN=CO1 | CCCC1CN=CO1 | true | CCCC1CCCC1 | C1=NCCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
99,935 | 3.70638 | 0.71079 | 0.68098 | 1.0889 | 94.83 | -0.246 | -0.0204 | 0.2255 | 1,723.539 | 0.154945 | -385.842129 | -385.831404 | -385.830459 | -385.877714 | 39.317 | CCC(C)(O)C#CC#C | C#CC#CC(C)(O)CC | false | CCCCC(C)(C)CC | 122.167 | 37.5238 | 0.784 | 1 | 1 | |
34,380 | 2.57323 | 1.67181 | 1.33313 | 1.4278 | 83.14 | -0.222 | 0.0096 | 0.2317 | 1,025.9412 | 0.148229 | -364.758473 | -364.750736 | -364.749792 | -364.79045 | 30.805 | C#CC12CCN1CC=C2 | C#CC12C=CCN1CC2 | false | CCC12CCCC1CC2 | C1=CC2CCN2C1 | 119.167 | 36.894 | 0.6339 | 1 | 0 |
63,444 | 1.83837 | 1.76444 | 1.07486 | 1.1512 | 89.8 | -0.2329 | 0.0295 | 0.2625 | 1,190.1545 | 0.154697 | -348.68177 | -348.671645 | -348.670701 | -348.715875 | 38.57 | CC1(C)CC1(C#C)C#C | C#CC1(C#C)CC1(C)C | false | CCC1(CC)CC1(C)C | C1CC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
33,469 | 2.86669 | 1.28884 | 1.01565 | 2.7142 | 72.6 | -0.2536 | 0.0081 | 0.2617 | 1,164.6637 | 0.136772 | -417.962671 | -417.95434 | -417.953395 | -417.996448 | 30.069 | N#CC1(CN1)C1COC1 | N#CC1(C2COC2)CN1 | false | CCC1(C2CCC2)CC1 | C1OCC1C1CN1 | 124.143 | 30.6557 | -0.50162 | 3 | 1 |
111,121 | 3.49103 | 1.33019 | 1.22647 | 1.393 | 74.17 | -0.2434 | 0.0882 | 0.3316 | 1,086.0672 | 0.160231 | -422.959765 | -422.952319 | -422.951375 | -422.991689 | 29.677 | COC1C2CC1C1OC21 | COC1C2CC1C1OC21 | true | CCC1C2CC1C1CC21 | C1C2CC1C1OC21 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
5,869 | 3.62636 | 1.26379 | 1.19544 | 3.8238 | 71.82 | -0.2799 | 0.0172 | 0.2971 | 1,103.1067 | 0.16238 | -365.075124 | -365.065565 | -365.064621 | -365.10925 | 34.714 | CC(C)(C)OCC#N | CC(C)(C)OCC#N | true | CCCCC(C)(C)C | 113.16 | 31.318 | 1.32508 | 2 | 0 | |
133,828 | 3.13493 | 1.96124 | 1.79752 | 2.9968 | 82.41 | -0.1884 | 0.0035 | 0.1919 | 871.386 | 0.16006 | -348.639712 | -348.632753 | -348.631809 | -348.6704 | 29.322 | CC12C3C1C1=CC2CC31 | CC12C3C=C4C(C3)C1C42 | false | CC12C3CC4C(C3)C1C42 | C1=C2C3CC1C1C2C31 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
44,038 | 3.40344 | 1.76113 | 1.5198 | 3.9536 | 70.58 | -0.2339 | -0.003 | 0.231 | 873.0051 | 0.113921 | -416.662246 | -416.655917 | -416.654973 | -416.692749 | 25.99 | O=C1NC23CC4C2NC134 | O=C1NC23CC4C2NC143 | false | CC1CC23CC4C2CC143 | O=C1NC23CC4C2NC143 | 122.127 | 28.6354 | -1.4009 | 2 | 2 |
100,239 | 2.72694 | 1.15856 | 0.97514 | 5.6806 | 65.67 | -0.3112 | -0.0027 | 0.3085 | 1,203.0138 | 0.110756 | -453.956917 | -453.947497 | -453.946553 | -453.991479 | 33.296 | OCC(O)(CC#N)C#N | N#CCC(O)(C#N)CO | false | CCCC(C)(CC)CC | 126.115 | 27.8786 | -0.85294 | 4 | 2 | |
60,754 | 4.68773 | 0.85111 | 0.72683 | 3.4533 | 73.57 | -0.2618 | -0.035 | 0.2268 | 1,471.7877 | 0.121195 | -437.89933 | -437.88962 | -437.888676 | -437.934768 | 33.737 | CN(C=O)C(=O)CC#C | C#CCC(=O)N(C)C=O | false | CCCC(C)C(C)CC | 125.127 | 32.284 | -0.3755 | 2 | 0 | |
68,724 | 2.4678 | 1.657 | 1.30237 | 2.0169 | 79.37 | -0.2374 | 0.0209 | 0.2584 | 1,034.9196 | 0.133777 | -384.605893 | -384.597717 | -384.596773 | -384.638254 | 32.007 | CC12OC1(C#C)C1CC21 | C#CC12OC1(C)C1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1OC21 | 120.151 | 32.651 | 0.797 | 1 | 0 |
1,805 | 4.01941 | 2.63719 | 1.83615 | 2.8545 | 54.03 | -0.2395 | 0.0291 | 0.2686 | 691.9702 | 0.113142 | -361.734611 | -361.727506 | -361.726562 | -361.765369 | 26.859 | NC(=O)C1(O)CC1 | NC(=O)C1(O)CC1 | true | CC(C)C1(C)CC1 | C1CC1 | 101.105 | 23.3782 | -1.0034 | 2 | 2 |
89,308 | 2.68273 | 1.50476 | 1.19561 | 2.2224 | 78.15 | -0.2467 | 0.0684 | 0.3151 | 1,115.3508 | 0.182561 | -424.224776 | -424.216106 | -424.215161 | -424.257139 | 35.247 | CC12CC(O)(C1)C(O)C2 | CC12CC(O)C(O)(C1)C2 | false | CC1CC2(C)CC1(C)C2 | C1CC2CC1C2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
6,738 | 5.66659 | 0.87746 | 0.77067 | 1.8634 | 75.74 | -0.244 | -0.0085 | 0.2355 | 1,483.2045 | 0.152204 | -381.167185 | -381.157667 | -381.156723 | -381.202611 | 32.697 | CCN=CNC(C)=O | CCN=CNC(C)=O | true | CCCCCC(C)C | 114.148 | 32.8497 | 0.1707 | 2 | 1 | |
62,965 | 2.13479 | 1.87491 | 1.43056 | 2.5524 | 71.81 | -0.2362 | 0.0592 | 0.2955 | 996.2841 | 0.145638 | -439.003519 | -438.995065 | -438.99412 | -439.035983 | 32.987 | CC1(O)C2NC2C11CO1 | CC1(O)C2NC2C12CO2 | false | CC1(C)C2CC2C12CC2 | C1OC12CC1NC12 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
46,940 | 2.75606 | 1.81778 | 1.3572 | 3.7111 | 75.14 | -0.2409 | -0.0257 | 0.2152 | 967.2813 | 0.150512 | -401.931042 | -401.92419 | -401.923246 | -401.962277 | 27.868 | O=C1CCC2CN3C2C13 | O=C1CCC2CN3C1C23 | false | CC1CCC2CC3C1C23 | O=C1CCC2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
71,896 | 2.29908 | 1.84084 | 1.59122 | 1.7568 | 81.85 | -0.2319 | 0.0829 | 0.3148 | 1,005.5509 | 0.182232 | -387.061194 | -387.052952 | -387.052008 | -387.093237 | 33.116 | CC12CC3CC(O1)C23C | CC12CC3CC(O1)C32C | false | CC12CC3CC(C1)C32C | C1C2CC3OC1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
67,093 | 2.62973 | 2.16668 | 1.766 | 1.9031 | 79.56 | -0.2165 | -0.0063 | 0.2102 | 872.3916 | 0.148471 | -364.693859 | -364.687111 | -364.686167 | -364.724385 | 28.558 | CC12C3CC11C=CC2N31 | CC12C3C=CC14CC2N34 | false | CC12C3CCC14CC2C34 | C1=CC23CC4C2C1N43 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
84,879 | 2.0541 | 1.75388 | 1.32064 | 1.068 | 86.59 | -0.2393 | 0.0257 | 0.265 | 1,126.394 | 0.20535 | -388.308166 | -388.298883 | -388.297939 | -388.341111 | 37.161 | CC1C=CCOC1(C)C | CC1C=CCOC1(C)C | true | CC1CCCCC1(C)C | C1=CCOCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
48,940 | 3.65684 | 1.40839 | 1.2161 | 2.8907 | 79.82 | -0.2422 | -0.025 | 0.2172 | 1,054.1939 | 0.160396 | -385.862794 | -385.855487 | -385.854543 | -385.894559 | 29.225 | O=CC12CC3CC(C1)C23 | O=CC12CC3CC(C1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CC3CC1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
52,853 | 2.3289 | 1.11316 | 0.94891 | 1.7931 | 86.4 | -0.2434 | 0.0404 | 0.2838 | 1,392.2459 | 0.181639 | -387.083674 | -387.073444 | -387.0725 | -387.120868 | 36.5 | CC#CC1(O)CCCC1 | CC#CC1(O)CCCC1 | true | CCCC1(C)CCCC1 | C1CCCC1 | 124.183 | 36.8678 | 1.3148 | 1 | 1 |
128,329 | 2.22936 | 1.57862 | 0.93186 | 1.1093 | 82.1 | -0.1935 | 0.0066 | 0.2001 | 1,210.8549 | 0.124936 | -396.918135 | -396.909333 | -396.908389 | -396.95161 | 32.469 | CNC1=NNC=C1C#C | C#Cc1c[nH]nc1NC | false | CCC1CCCC1CC | c1cn[nH]c1 | 121.143 | 36.0694 | 0.4327 | 2 | 2 |
120,838 | 4.35637 | 0.59724 | 0.56311 | 4.0197 | 77.69 | -0.2407 | -0.0194 | 0.2213 | 1,938.5432 | 0.168917 | -440.258466 | -440.248158 | -440.247213 | -440.295743 | 35.542 | OCCC1NC1CC=O | O=CCC1NC1CCO | false | CCCC1CC1CCC | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
59,577 | 2.95737 | 1.28333 | 1.0826 | 1.0079 | 78.08 | -0.2456 | 0.0571 | 0.3026 | 1,213.5216 | 0.181763 | -424.189298 | -424.180392 | -424.179448 | -424.223118 | 33.592 | CC(C)C1OC2COC12 | CC(C)C1OC2COC21 | false | CC(C)C1CC2CCC21 | C1OC2COC12 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
120,146 | 2.7406 | 1.18264 | 1.02202 | 1.2683 | 79.3 | -0.2263 | 0.078 | 0.3043 | 1,294.1051 | 0.180807 | -424.175719 | -424.166343 | -424.165399 | -424.210384 | 34.658 | CCOC1C2OC(C)C12 | CCOC1C2OC(C)C12 | true | CCCC1C2CC(C)C12 | C1OC2CC12 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
101,065 | 2.13082 | 1.37112 | 0.96058 | 5.8254 | 80.21 | -0.2339 | 0.0273 | 0.2612 | 1,290.7597 | 0.170298 | -399.298133 | -399.288177 | -399.287233 | -399.333216 | 36.27 | CNC(C)C1(CN1)C#N | CNC(C)C1(C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 125.175 | 34.8684 | -0.54012 | 3 | 2 |
59,003 | 3.85699 | 1.1539 | 0.9655 | 1.8243 | 76.34 | -0.2117 | 0.0246 | 0.2364 | 1,246.388 | 0.159784 | -419.204606 | -419.195994 | -419.195049 | -419.237945 | 33.214 | CC(O)C1=NC2CC2N1 | CC(O)C1=NC2CC2N1 | true | CC(C)C1CC2CC2C1 | C1=NC2CC2N1 | 126.159 | 34.4445 | -0.4902 | 3 | 2 |
67,503 | 2.43252 | 1.64748 | 1.25357 | 2.8444 | 78.55 | -0.227 | -0.0372 | 0.1898 | 1,056.8695 | 0.146236 | -401.862463 | -401.854179 | -401.853234 | -401.895367 | 31.387 | CC12C(C=O)C1C1CN21 | CC12C(C=O)C1C1CN12 | false | CCC1C2C3CC3C12C | C1C2C1N1CC21 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
119,964 | 2.09162 | 1.05506 | 0.82269 | 2.5648 | 79.52 | -0.2371 | 0.0547 | 0.2917 | 1,486.014 | 0.192716 | -441.439353 | -441.428857 | -441.427913 | -441.475408 | 38.067 | CC1C(CO)N1CCO | CC1C(CO)N1CCO | true | CCCC1C(C)C1CC | C1CN1 | 131.175 | 34.1276 | -0.9563 | 3 | 2 |
27,640 | 3.23073 | 1.22693 | 0.8949 | 4.8051 | 77.81 | -0.2042 | -0.0001 | 0.2041 | 1,237.0875 | 0.113126 | -416.867904 | -416.859389 | -416.858444 | -416.900993 | 31.183 | CC1=CC(C#N)=C(N)O1 | Cc1cc(C#N)c(N)o1 | false | CCC1CC(C)CC1C | c1ccoc1 | 122.127 | 32.5724 | 1.0419 | 3 | 1 |
99,191 | 5.19597 | 0.76797 | 0.71625 | 3.1168 | 73.02 | -0.268 | 0.0053 | 0.2733 | 1,595.2344 | 0.158227 | -460.184125 | -460.174825 | -460.173881 | -460.219498 | 33.176 | OCC(=O)OC1CCC1 | O=C(CO)OC1CCC1 | false | CCC(C)CC1CCC1 | C1CCC1 | 130.143 | 30.8168 | 0.0744 | 3 | 1 |
9,679 | 4.32722 | 1.03515 | 0.96264 | 0.1225 | 86.22 | -0.2549 | 0.0854 | 0.3403 | 1,371.0667 | 0.221932 | -314.274307 | -314.264177 | -314.263233 | -314.308935 | 37.612 | CCC1CC1(C)CC | CCC1CC1(C)CC | true | CCC1CC1(C)CC | C1CC1 | 112.216 | 36.796 | 2.8326 | 0 | 0 |
53,668 | 4.37398 | 0.57238 | 0.53099 | 1.3034 | 92.87 | -0.2239 | 0.0641 | 0.2881 | 2,146.2325 | 0.191783 | -367.162983 | -367.152 | -367.151056 | -367.201774 | 38.092 | CC#CCCN1CC1C | CC#CCCN1CC1C | true | CCCCCC1CC1C | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
76,401 | 2.96458 | 1.14322 | 1.06165 | 1.4578 | 75.95 | -0.2234 | 0.0545 | 0.2779 | 1,232.8775 | 0.168715 | -440.218324 | -440.208695 | -440.207751 | -440.252666 | 36.264 | CC1(C(O)C1O)N1CC1 | CC1(N2CC2)C(O)C1O | false | CC1C(C)C1(C)C1CC1 | C1CC1N1CC1 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
124,579 | 4.08489 | 0.92721 | 0.86771 | 6.1796 | 79.54 | -0.2468 | 0.019 | 0.2658 | 1,406.6088 | 0.171879 | -399.352737 | -399.343696 | -399.342752 | -399.38739 | 32.961 | CC(C)CN1C=NN=C1 | CC(C)Cn1cnnc1 | false | CC(C)CC1CCCC1 | c1nnc[nH]1 | 125.175 | 34.86 | 0.9341 | 3 | 0 |
120,778 | 3.284 | 0.84142 | 0.74744 | 2.8692 | 78.96 | -0.2361 | 0.0648 | 0.3009 | 1,568.0511 | 0.183567 | -420.344123 | -420.334646 | -420.333702 | -420.379278 | 34.732 | OCCC1NC1C1CN1 | OCCC1NC1C1CN1 | true | CCCC1CC1C1CC1 | C1NC1C1CN1 | 128.175 | 34.2052 | -1.319 | 3 | 3 |
99,723 | 1.90892 | 1.74067 | 0.97182 | 3.0796 | 70 | -0.2578 | 0.0194 | 0.2772 | 1,200.3809 | 0.14786 | -472.494445 | -472.484717 | -472.483773 | -472.529384 | 35.629 | CCN(C(N)=O)C(N)=O | CCN(C(N)=O)C(N)=O | true | CCC(C(C)C)C(C)C | 131.135 | 31.5468 | -0.5343 | 2 | 2 | |
100,580 | 3.31673 | 0.83776 | 0.72535 | 2.2686 | 73.41 | -0.2501 | -0.0436 | 0.2065 | 1,545.1412 | 0.155223 | -460.183959 | -460.1733 | -460.172356 | -460.221235 | 36.458 | CC(CO)C(=O)CC=O | CC(CO)C(=O)CC=O | true | CCCC(C)C(C)CC | 130.143 | 31.9378 | -0.2271 | 3 | 1 | |
2,026 | 6.69181 | 1.65791 | 1.57716 | 0.2114 | 72.09 | -0.2599 | 0.0919 | 0.3518 | 873.4104 | 0.171912 | -273.764673 | -273.757455 | -273.756511 | -273.795635 | 28.048 | CC1CC2(CC2)C1 | CC1CC2(CC2)C1 | true | CC1CC2(CC2)C1 | C1CC2(C1)CC2 | 96.173 | 30.065 | 2.1965 | 0 | 0 |
128,691 | 2.36737 | 1.56305 | 0.94709 | 5.491 | 71.57 | -0.243 | -0.0194 | 0.2236 | 1,157.3988 | 0.102805 | -432.897182 | -432.889224 | -432.88828 | -432.930086 | 28.459 | COC1=NNC=C1C#N | COc1n[nH]cc1C#N | false | CCC1CCCC1CC | c1cn[nH]c1 | 123.115 | 29.8547 | 0.28998 | 3 | 1 |
6,927 | 4.49808 | 0.92475 | 0.86975 | 1.2725 | 79.31 | -0.2577 | 0.0815 | 0.3393 | 1,417.8267 | 0.198311 | -350.196099 | -350.186144 | -350.1852 | -350.230775 | 36.368 | CC1(C)CC1CCO | CC1(C)CC1CCO | true | CCCC1CC1(C)C | C1CC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
118,904 | 2.73403 | 1.08417 | 0.98852 | 0.9203 | 87.12 | -0.2324 | 0.0312 | 0.2637 | 1,363.3484 | 0.205138 | -388.297453 | -388.287721 | -388.286777 | -388.332106 | 36.539 | COCC1(C)CC=CC1 | COCC1(C)CC=CC1 | true | CCCC1(C)CCCC1 | C1=CCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
124,826 | 4.47729 | 0.96969 | 0.82885 | 4.2183 | 73.95 | -0.2445 | -0.001 | 0.2435 | 1,370.7423 | 0.149473 | -435.301595 | -435.293173 | -435.292229 | -435.335228 | 31.309 | CC(O)CC1=NNC=N1 | CC(O)Cc1nc[nH]n1 | false | CC(C)CC1CCCC1 | c1nc[nH]n1 | 127.147 | 31.7675 | -0.272 | 3 | 2 |
80,007 | 2.90872 | 1.43849 | 1.37438 | 0.282 | 87.18 | -0.2107 | 0.004 | 0.2147 | 1,093.2719 | 0.183665 | -349.956278 | -349.948249 | -349.947305 | -349.988152 | 32.921 | CC1C2C=CC1C(C)=C2 | CC1=CC2C=CC1C2C | false | CC1CC2CCC1C2C | C1=CC2C=CC1C2 | 120.195 | 39.041 | 2.3846 | 0 | 0 |
93,718 | 2.53214 | 1.22004 | 1.11834 | 3.1338 | 82.67 | -0.2377 | 0.0368 | 0.2745 | 1,242.9983 | 0.18315 | -383.300082 | -383.290562 | -383.289618 | -383.33451 | 35.651 | CC1CNC(C)(C1)C#N | CC1CNC(C)(C#N)C1 | false | CCC1(C)CCC(C)C1 | C1CCNC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
82,052 | 2.81332 | 1.42762 | 1.22565 | 0.9602 | 77.66 | -0.2344 | 0.0645 | 0.2989 | 1,100.7758 | 0.171101 | -403.076218 | -403.067946 | -403.067002 | -403.109251 | 31.653 | CC1N2CC2C11COC1 | CC1N2CC2C12COC2 | false | CC1C2CC2C12CCC2 | C1C2N1CC21COC1 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
47,604 | 2.34131 | 1.78646 | 1.11874 | 3.7951 | 78.86 | -0.2303 | 0.0337 | 0.264 | 1,107.158 | 0.174562 | -403.189115 | -403.181312 | -403.180368 | -403.221677 | 30.643 | O=C1NCCC2CCC12 | O=C1NCCC2CCC12 | true | CC1CCCC2CCC12 | O=C1NCCC2CCC12 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
23,336 | 2.46776 | 1.30925 | 0.98417 | 0.9996 | 70.71 | -0.2417 | -0.0422 | 0.1995 | 1,172.9291 | 0.111297 | -453.81072 | -453.802699 | -453.801755 | -453.843855 | 29.503 | ON=C1C2NC1C2C=O | O=CC1C2NC1C2=NO | false | CCC1C2CC1C2CC | N=C1C2CC1N2 | 126.115 | 29.4872 | -1.0143 | 4 | 2 |
82,179 | 2.81982 | 1.62506 | 1.27534 | 3.0745 | 78.02 | -0.2365 | 0.0727 | 0.3092 | 1,067.7966 | 0.171119 | -403.116626 | -403.108383 | -403.107439 | -403.148894 | 32.643 | CC1C2NC2C2(C)OC12 | CC1C2NC2C2(C)OC12 | true | CC1C2CC2C2(C)CC12 | C1C2NC2C2OC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
108,208 | 3.14144 | 1.45893 | 1.33616 | 3.8285 | 70.01 | -0.2514 | 0.0806 | 0.332 | 1,029.8155 | 0.161106 | -460.166745 | -460.159105 | -460.158161 | -460.198774 | 30.301 | OCC12CC(CO1)CO2 | OCC12CC(CO1)CO2 | true | CCC12CCC(CC1)C2 | C1OC2CC1CO2 | 130.143 | 29.8278 | -0.2583 | 3 | 1 |
20,585 | 3.59824 | 1.89514 | 1.25101 | 2.6415 | 68.94 | -0.2393 | -0.0241 | 0.2152 | 903.9658 | 0.094509 | -361.437311 | -361.429979 | -361.429035 | -361.469068 | 26.507 | CC1=C(C=NO1)C#C | C#Cc1cnoc1C | false | CCC1CCCC1C | c1cnoc1 | 107.112 | 29.175 | 0.96432 | 2 | 0 |
12,431 | 3.7747 | 2.04827 | 1.40553 | 3.2326 | 73.71 | -0.2324 | -0.0597 | 0.1727 | 854.9517 | 0.121262 | -362.676969 | -362.67038 | -362.669435 | -362.707738 | 25.389 | N=C1OCC=CC=C1 | N=C1C=CC=CCO1 | false | CC1CCCCCC1 | N=C1C=CC=CCO1 | 109.128 | 31.9587 | 1.10627 | 2 | 1 |
27,260 | 3.22727 | 1.51397 | 1.05124 | 2.4238 | 76.03 | -0.1728 | 0.05 | 0.2228 | 1,100.2011 | 0.138962 | -418.02786 | -418.019917 | -418.018973 | -418.060272 | 30.306 | NC1=C2CCOC2=CN1 | Nc1[nH]cc2c1CCO2 | false | CC1CCC2CCCC12 | c1[nH]cc2c1CCO2 | 124.143 | 34.4041 | 0.5318 | 2 | 2 |
35,519 | 3.12225 | 1.4629 | 1.3613 | 5.2892 | 74.58 | -0.2587 | 0.0341 | 0.2928 | 1,004.9493 | 0.151281 | -401.976995 | -401.969929 | -401.968985 | -402.008577 | 28.077 | N#CC1CC2COC1C2 | N#CC1CC2COC1C2 | true | CCC1CC2CCC1C2 | C1CC2CC1CO2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
24,015 | 4.19261 | 1.24591 | 1.03051 | 3.0328 | 77.54 | -0.2176 | -0.0019 | 0.2158 | 1,109.8316 | 0.114936 | -379.679595 | -379.67242 | -379.671476 | -379.711849 | 26.97 | N#CC1CC2=CC=CN12 | N#CC1Cc2cccn21 | false | CCC1CC2CCCC12 | c1cc2n(c1)CC2 | 118.139 | 32.786 | 1.10888 | 2 | 0 |
104,197 | 2.37394 | 1.26649 | 1.20763 | 2.2971 | 81.48 | -0.2396 | 0.0653 | 0.3049 | 1,234.2514 | 0.202486 | -425.420334 | -425.40968 | -425.408736 | -425.455548 | 40.025 | CCC1(C)OCC1(C)O | CCC1(C)OCC1(C)O | true | CCC1(C)CCC1(C)C | C1COC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
51,637 | 4.74579 | 0.95424 | 0.93255 | 5.0995 | 69.8 | -0.2582 | 0.007 | 0.2653 | 1,270.1713 | 0.136475 | -458.9575 | -458.949946 | -458.949002 | -458.990686 | 28.192 | O=COC1CC2CC1O2 | O=COC1CC2CC1O2 | true | CCCC1CC2CC1C2 | C1CC2CC1O2 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
98,360 | 2.13562 | 1.14248 | 0.83327 | 1.2129 | 75.74 | -0.2447 | 0.0102 | 0.255 | 1,426.5394 | 0.157363 | -456.378487 | -456.367895 | -456.366951 | -456.415937 | 36.036 | CNC(=O)C(C)OC=N | CNC(=O)C(C)OC=N | true | CCCC(C)C(C)CC | 130.147 | 33.3974 | -0.25543 | 3 | 2 | |
77,251 | 2.77151 | 1.01186 | 0.92836 | 1.9125 | 78.34 | -0.2493 | 0.0196 | 0.269 | 1,366.6958 | 0.167651 | -440.265467 | -440.255057 | -440.254113 | -440.301053 | 37.422 | CC1C(OC=N)C1(C)O | CC1C(OC=N)C1(C)O | true | CCCC1C(C)C1(C)C | C1CC1 | 129.159 | 33.4445 | 0.37937 | 3 | 2 |
36,238 | 4.2877 | 1.10029 | 1.0367 | 1.4604 | 79.69 | -0.2432 | 0.05 | 0.2933 | 1,186.296 | 0.148252 | -364.716565 | -364.708884 | -364.70794 | -364.749275 | 30.04 | C#CCC1C2C3CC1N23 | C#CCC1C2CC3C1N23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1N23 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
127,869 | 3.052 | 1.36393 | 0.94844 | 3.3097 | 76.49 | -0.2332 | -0.0462 | 0.187 | 1,179.1663 | 0.112526 | -450.117073 | -450.108625 | -450.107681 | -450.150652 | 30.455 | CN=C1C=NOC(N)=N1 | CN=c1cnoc(N)n1 | false | CCC1CCCC(C)C1 | N=c1cnocn1 | 126.119 | 30.1974 | -0.8177 | 5 | 1 |
21,938 | 7.01974 | 1.3206 | 1.12107 | 1.4831 | 53.66 | -0.261 | -0.015 | 0.246 | 971.547 | 0.083242 | -451.773511 | -451.766442 | -451.765498 | -451.805262 | 24.891 | OCC1=NOC(=N)O1 | N=c1onc(CO)o1 | false | CCC1CCC(C)C1 | N=c1ocno1 | 116.076 | 20.5465 | -0.76063 | 5 | 2 |
73,681 | 2.12262 | 1.93921 | 1.47082 | 1.4012 | 76.68 | -0.2436 | 0.0765 | 0.3201 | 1,021.0541 | 0.184349 | -424.253575 | -424.245447 | -424.244502 | -424.286398 | 31.856 | CC12CCCC1OCO2 | CC12CCCC1OCO2 | true | CC12CCCC1CCC2 | C1CC2OCOC2C1 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
3,080 | 6.31557 | 1.34826 | 1.27793 | 2.0862 | 61.2 | -0.2549 | 0.0864 | 0.3413 | 978.7322 | 0.147517 | -346.822341 | -346.814544 | -346.8136 | -346.855126 | 27.846 | OCCOC1CC1 | OCCOC1CC1 | true | CCCCC1CC1 | C1CC1 | 102.133 | 26.0598 | 0.1577 | 2 | 1 |
23,299 | 3.05375 | 1.33051 | 0.999 | 2.4066 | 66.25 | -0.2526 | -0.0414 | 0.2112 | 1,111.808 | 0.099898 | -473.781555 | -473.774026 | -473.773082 | -473.813892 | 28.331 | ON=C1CC(=O)C2OC12 | O=C1CC(=NO)C2OC12 | false | CCC1CC(C)C2CC12 | N=C1CC(=O)C2OC12 | 127.099 | 27.5065 | -0.4432 | 4 | 1 |
101,978 | 1.99896 | 1.41911 | 1.18344 | 3.9175 | 63.95 | -0.2899 | -0.0997 | 0.1901 | 1,094.6867 | 0.097131 | -473.829238 | -473.819676 | -473.818732 | -473.86473 | 32.07 | OCC(C=O)(C=O)C#N | N#CC(C=O)(C=O)CO | false | CCC(CC)(CC)CC | 127.099 | 27.2598 | -1.11352 | 4 | 1 | |
60,144 | 3.49125 | 0.93237 | 0.85754 | 1.9139 | 82.1 | -0.2213 | 0.0682 | 0.2895 | 1,453.8463 | 0.193844 | -404.29894 | -404.289546 | -404.288602 | -404.333563 | 35.607 | CC(O)CC1C2CCN12 | CC(O)CC1C2CCN21 | false | CC(C)CC1C2CCC21 | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
87,871 | 3.11074 | 1.27396 | 1.24281 | 1.5322 | 82.52 | -0.2203 | 0.0766 | 0.2968 | 1,155.4313 | 0.182299 | -387.046075 | -387.03763 | -387.036686 | -387.079214 | 32.891 | CC1CC11OC2CCC12 | CC1CC12OC1CCC12 | false | CC1CC12CC1CCC12 | C1CC2C1OC21CC1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
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