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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,257 | 3.87018 | 3.10864 | 2.05454 | 3.1289 | 54.68 | -0.2363 | -0.0111 | 0.2253 | 632.6654 | 0.100868 | -344.4365 | -344.430125 | -344.429181 | -344.466541 | 23.807 | OC12CC1CC2=O | O=C1CC2CC12O | false | CC1CC2CC12C | O=C1CC2CC12 | 98.101 | 22.6808 | -0.2898 | 2 | 1 |
19,441 | 2.99704 | 2.048 | 1.54464 | 0.1826 | 79.05 | -0.2426 | 0.0888 | 0.3314 | 920.2747 | 0.177302 | -311.829815 | -311.822167 | -311.821223 | -311.86189 | 30.342 | C1CC11CCC11CC1 | C1CC12CCC21CC1 | false | C1CC12CCC21CC1 | C1CC12CCC21CC1 | 108.184 | 32.568 | 2.3406 | 0 | 0 |
14,037 | 4.61165 | 1.58553 | 1.47158 | 1.8879 | 71.72 | -0.2427 | 0.0212 | 0.2639 | 908.3514 | 0.15517 | -347.791647 | -347.784548 | -347.783604 | -347.823871 | 26.832 | C1OCC11CC=CC1 | C1=CCC2(C1)COC2 | false | C1CCC2(C1)CCC2 | C1=CCC2(C1)COC2 | 110.156 | 31.626 | 1.353 | 1 | 0 |
33,775 | 3.5575 | 1.39255 | 1.1916 | 4.5212 | 80.86 | -0.2549 | -0.006 | 0.2489 | 1,059.2679 | 0.150407 | -364.828724 | -364.821546 | -364.820602 | -364.86003 | 29.228 | N#CC12CC(C1)CC=C2 | N#CC12C=CCC(C1)C2 | false | CCC12CCCC(C1)C2 | C1=CC2CC(C1)C2 | 119.167 | 34.527 | 1.86628 | 1 | 0 |
59,884 | 3.92835 | 0.84309 | 0.78996 | 1.6208 | 81.3 | -0.265 | 0.0187 | 0.2837 | 1,566.3279 | 0.1808 | -424.266233 | -424.256257 | -424.255312 | -424.301747 | 36.231 | CC(C)OC(=O)C1CC1 | CC(C)OC(=O)C1CC1 | true | CC(C)CC(C)C1CC1 | C1CC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
59,778 | 3.16537 | 1.15221 | 0.89977 | 1.4732 | 81.3 | -0.2405 | 0.0231 | 0.2636 | 1,332.695 | 0.182465 | -424.233831 | -424.224713 | -424.223769 | -424.267638 | 34.879 | CC(O)C1OCCC=C1 | CC(O)C1C=CCCO1 | false | CC(C)C1CCCCC1 | C1=CCOCC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
47,283 | 3.2487 | 1.30754 | 0.99668 | 2.3026 | 70.32 | -0.268 | -0.0951 | 0.173 | 1,122.787 | 0.113359 | -457.815158 | -457.807566 | -457.806622 | -457.847914 | 28.056 | O=C1CCOC(=O)C=C1 | O=C1C=CC(=O)OCC1 | false | CC1CCCC(C)CC1 | O=C1C=CC(=O)OCC1 | 126.111 | 29.723 | 0.0586 | 3 | 0 |
106,475 | 2.58759 | 1.58813 | 1.2349 | 1.8574 | 78.03 | -0.2165 | -0.0124 | 0.2041 | 1,090.1656 | 0.172036 | -403.136705 | -403.128528 | -403.127583 | -403.169423 | 31.898 | CCC12CN(C1)CC2=O | CCC12CN(CC1=O)C2 | false | CCC12CC(CC1C)C2 | O=C1CN2CC1C2 | 125.171 | 34.171 | 0.2811 | 2 | 0 |
117,729 | 2.10828 | 1.08717 | 0.88287 | 2.9462 | 73.22 | -0.2765 | -0.0505 | 0.226 | 1,367.5827 | 0.144261 | -439.100396 | -439.089855 | -439.088911 | -439.136616 | 36.192 | CC(CCO)(C=O)C#N | CC(C#N)(C=O)CCO | false | CCCC(C)(CC)CC | 127.143 | 31.4868 | 0.09758 | 3 | 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 | |
61,556 | 3.11014 | 0.84607 | 0.79331 | 1.8922 | 75.97 | -0.2432 | 0.033 | 0.2762 | 1,517.1312 | 0.169132 | -440.30094 | -440.290546 | -440.289601 | -440.338264 | 36.372 | CC(CC1CO1)C(N)=O | CC(CC1CO1)C(N)=O | true | CC(C)C(C)CC1CC1 | C1CO1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
23,678 | 3.85736 | 1.93368 | 1.28801 | 1.1173 | 51.49 | -0.2747 | -0.0651 | 0.2096 | 800.8427 | 0.060907 | -462.759686 | -462.754119 | -462.753175 | -462.789643 | 20.673 | FC1=CN=CC(F)=N1 | Fc1cncc(F)n1 | false | CC1CCCC(C)C1 | c1cnccn1 | 116.07 | 21.948 | 0.7548 | 2 | 0 |
80,777 | 1.98114 | 1.78448 | 1.16148 | 3.0958 | 81.09 | -0.2365 | 0.0046 | 0.2411 | 1,101.1903 | 0.134482 | -384.625792 | -384.617385 | -384.61644 | -384.658596 | 32.213 | CC1C2CC1(C#C)C2=O | C#CC12CC(C1=O)C2C | false | CCC12CC(C1C)C2C | O=C1C2CC1C2 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
84,869 | 2.4276 | 1.55131 | 1.07145 | 1.6518 | 84.08 | -0.2367 | -0.0098 | 0.2269 | 1,148.4266 | 0.159912 | -385.883389 | -385.8751 | -385.874156 | -385.916051 | 32.621 | OC1C=CCC=CC=C1 | OC1C=CC=CCC=C1 | false | CC1CCCCCCC1 | C1=CCC=CCC=C1 | 122.167 | 38.0438 | 1.4196 | 1 | 1 |
1,631 | 3.12636 | 2.46794 | 1.60119 | 1.7101 | 58.66 | -0.253 | -0.0517 | 0.2013 | 792.2381 | 0.121356 | -345.688916 | -345.680523 | -345.679579 | -345.722027 | 28.277 | CC(C=O)C(C)=O | CC(=O)C(C)C=O | false | CCC(C)C(C)C | 100.117 | 25.909 | 0.4104 | 2 | 0 | |
65,277 | 4.10461 | 0.98815 | 0.86397 | 1.9 | 85.42 | -0.2239 | 0.0311 | 0.255 | 1,394.6933 | 0.170315 | -403.132089 | -403.123193 | -403.122249 | -403.166349 | 33.54 | CC1(CC1)N=C1CCO1 | CC1(N=C2CCO2)CC1 | false | CC1(CC2CCC2)CC1 | C1CC(=NC2CC2)O1 | 125.171 | 35.643 | 1.3577 | 2 | 0 |
41,299 | 3.67458 | 1.7505 | 1.643 | 0.8417 | 74.2 | -0.2183 | 0.0604 | 0.2787 | 880.1923 | 0.150578 | -401.829755 | -401.823751 | -401.822807 | -401.859661 | 26.368 | C1OC23CC4CC2N4C13 | C1OC23CC4CC2N4C13 | true | C1CC23CC4CC2C4C13 | C1OC23CC4CC2N4C13 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
10,555 | 2.87408 | 1.64814 | 1.28329 | 4.3321 | 65.4 | -0.2657 | 0.0257 | 0.2913 | 978.2415 | 0.130357 | -379.900085 | -379.891723 | -379.890778 | -379.933258 | 29.886 | OCCC1(CN1)C#N | N#CC1(CCO)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 112.132 | 28.0495 | -0.76562 | 3 | 2 |
88,792 | 2.87214 | 1.3399 | 1.09484 | 2.7233 | 72.16 | -0.2358 | 0.0001 | 0.2359 | 1,143.6342 | 0.147573 | -439.075087 | -439.066709 | -439.065765 | -439.108394 | 31.08 | CC1CN1C1COC1=O | CC1CN1C1COC1=O | true | CC1CCC1C1CC1C | O=C1OCC1N1CC1 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
19,664 | 4.45415 | 2.05419 | 1.93748 | 2.2342 | 62.66 | -0.2376 | 0.0701 | 0.3077 | 735.6903 | 0.132838 | -383.690029 | -383.684173 | -383.683229 | -383.719659 | 24.378 | OC1C2CC3OC2C13 | OC1C2CC3OC2C31 | false | CC1C2CC3CC2C31 | C1C2CC3C1OC23 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
133,597 | 2.63512 | 1.36802 | 1.09816 | 3.4428 | 54.91 | -0.2615 | -0.0394 | 0.2221 | 1,064.969 | 0.096257 | -568.20462 | -568.19647 | -568.195526 | -568.238687 | 29.023 | FC(F)(F)C1CCC1=O | O=C1CCC1C(F)(F)F | false | CC1CCC1C(C)(C)C | O=C1CCC1 | 138.088 | 23.786 | 1.5278 | 1 | 0 |
10,554 | 2.83657 | 1.64043 | 1.27083 | 2.023 | 70.65 | -0.239 | 0.046 | 0.2849 | 1,004.3863 | 0.140577 | -363.792448 | -363.783694 | -363.78275 | -363.825813 | 32.038 | OCCC1(CN1)C#C | C#CC1(CCO)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 111.144 | 31.2695 | -0.656 | 2 | 2 |
117,606 | 2.24343 | 1.1652 | 0.94054 | 4.3051 | 75.81 | -0.2601 | -0.0022 | 0.258 | 1,314.5871 | 0.133535 | -417.960301 | -417.95035 | -417.949406 | -417.995282 | 35.685 | CNCC(O)(C#C)C#N | C#CC(O)(C#N)CNC | false | CCCC(C)(CC)CC | 124.143 | 33.3225 | -0.90632 | 3 | 2 | |
113,663 | 2.83226 | 1.03178 | 0.82374 | 3.0752 | 84.51 | -0.2409 | 0.0146 | 0.2554 | 1,495.2054 | 0.192285 | -404.364034 | -404.353593 | -404.352649 | -404.40039 | 37.285 | CCC1CN1C(=O)CC | CCC(=O)N1CC1CC | false | CCC(C)C1CC1CC | C1CN1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
38,241 | 3.09965 | 1.73217 | 1.3965 | 2.1408 | 80.12 | -0.2286 | 0.0147 | 0.2433 | 970.4463 | 0.161486 | -385.826624 | -385.819819 | -385.818875 | -385.857424 | 28.758 | C1C2OC11CCC=CC21 | C1=CC2C3CC2(CC1)O3 | false | C1CCC23CC(C2)C3C1 | C1=CC2C3CC2(CC1)O3 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
39,762 | 4.82375 | 1.33519 | 1.21521 | 3.1925 | 76.16 | -0.2353 | 0.0886 | 0.3239 | 1,044.8525 | 0.149446 | -401.85674 | -401.850096 | -401.849152 | -401.887523 | 27.484 | C1OC11C2C3CCN2C13 | C1CN2C3C1C2C31CO1 | false | C1CC2C3C1C2C31CC1 | C1CN2C3C1C2C31CO1 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
25,612 | 4.26918 | 0.89574 | 0.80256 | 4.2912 | 71.95 | -0.2175 | 0.0109 | 0.2284 | 1,383.1286 | 0.125265 | -437.938411 | -437.930157 | -437.929212 | -437.973024 | 29.45 | O=COCC1=CNC=C1 | O=COCc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 125.127 | 31.6457 | 0.6877 | 2 | 1 |
50,967 | 2.08389 | 1.30539 | 0.87791 | 4.632 | 67.4 | -0.2714 | -0.0623 | 0.2091 | 1,259.1035 | 0.110815 | -453.986048 | -453.976733 | -453.975789 | -454.021666 | 31.397 | O=CNC(CC#N)C=O | N#CCC(C=O)NC=O | false | CCCC(CC)CCC | 126.115 | 29.2817 | -0.78642 | 3 | 1 | |
80,295 | 2.4085 | 1.61653 | 1.30844 | 4.7413 | 71.67 | -0.2462 | 0.0507 | 0.2969 | 1,052.8278 | 0.147534 | -439.129905 | -439.121345 | -439.1204 | -439.162864 | 32.256 | CC1C2NC(=O)OC12C | CC1C2NC(=O)OC12C | true | CC1CC2C(C)C2(C)C1 | O=C1NC2CC2O1 | 127.143 | 30.9737 | 0.5032 | 2 | 1 |
71,993 | 1.86532 | 1.82808 | 1.68271 | 1.0366 | 75.52 | -0.2175 | 0.0639 | 0.2813 | 1,008.9924 | 0.157382 | -422.964947 | -422.956164 | -422.955219 | -422.997727 | 33.82 | CC12CC3OC1(C)C23O | CC12CC3OC1(C)C32O | false | CC12CC3CC1(C)C32C | C1C2OC3C1C23 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
103,433 | 2.34588 | 1.51559 | 1.28703 | 0.7481 | 70.07 | -0.2414 | 0.0596 | 0.301 | 1,081.5729 | 0.1571 | -460.11846 | -460.109388 | -460.108444 | -460.151815 | 34.769 | CCC1(O)C2OC2C1O | CCC1(O)C(O)C2OC21 | false | CCC1(C)C(C)C2CC21 | C1CC2OC12 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
101,882 | 5.92511 | 0.51461 | 0.49028 | 1.9263 | 81.64 | -0.2575 | 0.0501 | 0.3076 | 2,184.8181 | 0.179691 | -424.189722 | -424.178892 | -424.177948 | -424.22655 | 38.938 | OCC(O)CCCC#C | C#CCCCC(O)CO | false | CCCCCC(C)CC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
1,002 | 4.12084 | 3.39907 | 1.8849 | 3.4953 | 55.38 | -0.1908 | 0.0385 | 0.2293 | 642.7623 | 0.103394 | -340.693392 | -340.686888 | -340.685944 | -340.72369 | 23.477 | CN1C=CNC1=O | Cn1cc[nH]c1=O | false | CC1CCCC1C | O=c1[nH]cc[nH]1 | 98.105 | 26.0337 | -0.2866 | 2 | 1 |
49,849 | 2.87924 | 1.49384 | 1.19022 | 4.0303 | 70.79 | -0.2554 | -0.0364 | 0.219 | 1,041.5511 | 0.124639 | -437.89496 | -437.887345 | -437.8864 | -437.92762 | 28.453 | N=C1OC(C=O)C2CC12 | N=C1OC(C=O)C2CC12 | true | CCC1CC(C)C2CC12 | N=C1OCC2CC12 | 125.127 | 30.2607 | 0.19747 | 3 | 1 |
72,397 | 3.13264 | 1.48552 | 1.38537 | 1.4106 | 82.62 | -0.2343 | 0.0127 | 0.247 | 1,061.1912 | 0.182801 | -387.103504 | -387.095341 | -387.094397 | -387.135271 | 33.618 | CC12COC(C)(C1)C=C2 | CC12C=CC(C)(C1)OC2 | false | CC12CCC(C)(CC1)C2 | C1=CC2CC1CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
75,909 | 2.66309 | 1.44263 | 1.13437 | 2.8272 | 74.73 | -0.2404 | -0.0219 | 0.2186 | 1,124.1683 | 0.158456 | -423.043262 | -423.034715 | -423.033771 | -423.076756 | 32.39 | CC1C(=O)CCC11CO1 | CC1C(=O)CCC12CO2 | false | CC1CCC2(CC2)C1C | O=C1CCC2(CO2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
6,215 | 3.51064 | 1.61186 | 1.5001 | 1.2681 | 77.05 | -0.23 | 0.0186 | 0.2486 | 983.3882 | 0.175249 | -349.026385 | -349.017694 | -349.01675 | -349.059105 | 33.153 | CC1OC(C)(C)C=C1 | CC1C=CC(C)(C)O1 | false | CC1CCC(C)(C)C1 | C1=CCOC1 | 112.172 | 33.766 | 1.7399 | 1 | 0 |
121,250 | 2.96024 | 0.77806 | 0.66041 | 1.2865 | 82.3 | -0.2607 | 0.0767 | 0.3374 | 1,731.2389 | 0.204895 | -425.402067 | -425.391569 | -425.390625 | -425.438217 | 37.932 | OCCC1CCC1CO | OCCC1CCC1CO | true | CCCC1CCC1CC | C1CCC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
87,769 | 3.64854 | 1.05332 | 1.04439 | 1.614 | 87.96 | -0.2159 | 0.0826 | 0.2985 | 1,311.3077 | 0.193599 | -367.161933 | -367.152862 | -367.151917 | -367.19524 | 35.571 | CC1CC11CC2(C)NC12 | CC1CC12CC1(C)NC12 | false | CC1CC12CC1(C)CC12 | C1CC12CC1NC12 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
3,035 | 10.59289 | 1.0954 | 1.06573 | 2.9672 | 61.77 | -0.2587 | 0.0331 | 0.2918 | 1,059.6836 | 0.125976 | -304.687053 | -304.679807 | -304.678863 | -304.718938 | 25.36 | N#CCCC1CN1 | N#CCCC1CN1 | true | CCCCC1CC1 | C1CN1 | 96.133 | 26.6377 | 0.26198 | 2 | 1 |
95,006 | 3.03947 | 1.63604 | 1.33549 | 1.2152 | 74.02 | -0.2359 | 0.0692 | 0.3051 | 1,002.2533 | 0.160557 | -422.960832 | -422.953573 | -422.952629 | -422.992341 | 29.273 | CC1OCC2C3OC2C13 | CC1OCC2C3OC2C13 | true | CC1CCC2C3CC2C13 | C1OCC2C3OC2C13 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
85,071 | 2.42327 | 1.37169 | 1.07889 | 4.1174 | 77.84 | -0.2314 | -0.0207 | 0.2107 | 1,189.677 | 0.158968 | -423.053972 | -423.045023 | -423.044079 | -423.08777 | 33.574 | CC1CC(=O)C(O)C=C1 | CC1C=CC(O)C(=O)C1 | false | CC1CCC(C)C(C)C1 | O=C1CC=CCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
74,253 | 3.25275 | 1.3454 | 1.11106 | 3.9685 | 73.84 | -0.2641 | -0.0161 | 0.248 | 1,098.5409 | 0.12528 | -396.930491 | -396.92265 | -396.921706 | -396.963001 | 29.167 | CC1=NC(C#N)C2CN12 | CC1=NC(C#N)C2CN12 | true | CCC1CC(C)C2CC12 | C1=NCC2CN12 | 121.143 | 33.004 | -0.00522 | 3 | 0 |
36,743 | 4.18086 | 0.79961 | 0.77324 | 4.0075 | 73.18 | -0.2583 | 0.0072 | 0.2655 | 1,489.5727 | 0.147648 | -439.082794 | -439.073929 | -439.072985 | -439.118263 | 30.958 | N#CCOC1CCOC1 | N#CCOC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 127.143 | 30.789 | 0.31548 | 3 | 0 |
21,785 | 5.66787 | 1.68577 | 1.29932 | 4.8572 | 59.96 | -0.2528 | -0.0976 | 0.1552 | 841.06 | 0.072911 | -393.585755 | -393.57957 | -393.578626 | -393.616534 | 21.622 | O=CC1=NC=CN=N1 | O=Cc1nccnn1 | false | CCC1CCCCC1 | c1cnncn1 | 109.088 | 25.2145 | -0.3159 | 4 | 0 |
85,493 | 2.39178 | 1.41205 | 1.09006 | 4.548 | 68.52 | -0.2583 | -0.0375 | 0.2208 | 1,113.4057 | 0.123771 | -437.925552 | -437.917117 | -437.916173 | -437.958995 | 31.016 | OC1CC(=O)CC1C#N | N#CC1CC(=O)CC1O | false | CCC1CC(C)CC1C | O=C1CCCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
86,437 | 2.18855 | 1.47092 | 0.93928 | 1.0552 | 87.88 | -0.216 | -0.0249 | 0.1911 | 1,284.0524 | 0.183389 | -387.101881 | -387.092955 | -387.092011 | -387.135493 | 34.696 | CC1CC(O)C=CC=C1 | CC1C=CC=CC(O)C1 | false | CC1CCCCC(C)C1 | C1=CCCCC=C1 | 124.183 | 38.0678 | 1.4995 | 1 | 1 |
3,957 | 7.38588 | 1.94221 | 1.59714 | 1.2726 | 55.45 | -0.2399 | 0.025 | 0.2649 | 735.4575 | 0.103848 | -340.646592 | -340.640167 | -340.639223 | -340.677445 | 22.914 | OCC1=NNC=C1 | OCc1cc[nH]n1 | false | CCC1CCCC1 | c1cn[nH]c1 | 98.105 | 24.5105 | -0.098 | 2 | 2 |
63,734 | 2.64724 | 1.35245 | 1.22121 | 1.2419 | 77.82 | -0.2429 | -0.0255 | 0.2175 | 1,144.3449 | 0.155895 | -423.024192 | -423.014817 | -423.013873 | -423.058143 | 34.855 | CC1(C)OC2(CC2)C1=O | CC1(C)OC2(CC2)C1=O | true | CC1C(C)(C)CC12CC2 | O=C1COC12CC2 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
96,471 | 2.22833 | 1.86517 | 1.30265 | 3.2999 | 70.37 | -0.2525 | 0.0713 | 0.3238 | 1,018.8235 | 0.160791 | -460.133975 | -460.126204 | -460.12526 | -460.165997 | 30.867 | OC1COCCC2OC12 | OC1COCCC2OC12 | true | CC1CCCCC2CC12 | C1CC2OC2CCO1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
125,382 | 2.83136 | 1.48477 | 1.03461 | 1.9476 | 79.32 | -0.2061 | 0.0325 | 0.2385 | 1,156.1353 | 0.149156 | -398.123574 | -398.115124 | -398.114179 | -398.15724 | 31.135 | CC1=CNN=C1N1CC1 | Cc1c[nH]nc1N1CC1 | false | CC1CCCC1C1CC1 | c1cc(N2CC2)n[nH]1 | 123.159 | 35.5377 | 0.53812 | 2 | 1 |
6,097 | 4.59086 | 0.87161 | 0.79918 | 1.2829 | 72.27 | -0.2416 | -0.0062 | 0.2354 | 1,480.5339 | 0.173416 | -386.170418 | -386.160242 | -386.159297 | -386.206511 | 35.605 | CC(O)CCC(C)=O | CC(=O)CCC(C)O | false | CC(C)CCC(C)C | 116.16 | 31.5958 | 0.7364 | 2 | 1 | |
54,147 | 2.34786 | 1.34689 | 1.19074 | 2.2598 | 79.08 | -0.236 | 0.0216 | 0.2576 | 1,188.7766 | 0.180417 | -420.428426 | -420.417881 | -420.416937 | -420.463554 | 39.111 | CC1(C)NC1(C)C(N)=O | CC1(C)NC1(C)C(N)=O | true | CC(C)C1(C)CC1(C)C | C1CN1 | 128.175 | 34.8141 | -0.3878 | 2 | 2 |
52,431 | 9.41416 | 0.39738 | 0.3896 | 2.8526 | 82.16 | -0.257 | -0.0281 | 0.2289 | 2,615.9727 | 0.168764 | -403.182404 | -403.171825 | -403.170881 | -403.220158 | 35.566 | O=CCCCCCC#N | N#CCCCCCC=O | false | CCCCCCCCC | 125.171 | 34.762 | 1.65938 | 2 | 0 | |
77,354 | 2.71804 | 1.29298 | 0.96277 | 1.4101 | 73.08 | -0.2308 | -0.0378 | 0.193 | 1,210.6909 | 0.146745 | -439.115048 | -439.106136 | -439.105192 | -439.149245 | 32.204 | CC1C(NCC1=O)C=O | CC1C(=O)CNC1C=O | false | CCC1CCC(C)C1C | O=C1CCNC1 | 127.143 | 32.0257 | -0.6377 | 3 | 1 |
60,899 | 2.57055 | 1.21868 | 1.05938 | 3.158 | 79.35 | -0.2461 | -0.0231 | 0.223 | 1,236.5523 | 0.169906 | -403.117929 | -403.108765 | -403.107821 | -403.152962 | 33.565 | CC(C=O)C12CCC1N2 | CC(C=O)C12CCC1N2 | true | CCC(C)C12CCC1C2 | C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
2,079 | 4.76846 | 2.61131 | 1.80081 | 3.93 | 53.53 | -0.2295 | 0.0112 | 0.2407 | 679.5704 | 0.115865 | -361.738091 | -361.731932 | -361.730988 | -361.76832 | 22.587 | O=C1CNCCO1 | O=C1CNCCO1 | true | CC1CCCCC1 | O=C1CNCCO1 | 101.105 | 23.8287 | -0.8672 | 3 | 1 |
65,929 | 3.42713 | 1.08475 | 1.08413 | 1.846 | 70.6 | -0.2424 | 0.0507 | 0.2931 | 1,198.4772 | 0.15862 | -460.106286 | -460.097586 | -460.096641 | -460.140397 | 31.796 | OC1(COC1)C1COC1 | OC1(C2COC2)COC1 | false | CC1(C2CCC2)CCC1 | C1OCC1C1COC1 | 130.143 | 30.0778 | -0.6059 | 3 | 1 |
14,621 | 8.56069 | 0.6501 | 0.62533 | 4.0631 | 63.99 | -0.2915 | -0.005 | 0.2864 | 1,649.1418 | 0.117507 | -399.835206 | -399.826471 | -399.825527 | -399.870339 | 28.666 | O=COCCCC#N | N#CCCCOC=O | false | CCCCCCCC | 113.116 | 26.863 | 0.46318 | 3 | 0 | |
30,983 | 2.63046 | 1.35222 | 0.93885 | 4.3212 | 64.42 | -0.1801 | 0.0466 | 0.2268 | 1,190.4494 | 0.11184 | -491.113787 | -491.104732 | -491.103788 | -491.147754 | 32.294 | COC1=C(O)NC(=O)N1 | COc1[nH]c(=O)[nH]c1O | false | CCC1CC(C)CC1C | O=c1[nH]cc[nH]1 | 130.103 | 29.6302 | -0.5828 | 3 | 3 |
13,114 | 4.05976 | 1.26394 | 1.03514 | 4.3218 | 65.14 | -0.2375 | 0.0065 | 0.2441 | 1,144.3342 | 0.142218 | -401.010031 | -401.001786 | -401.000842 | -401.043469 | 29.023 | CCNC1COC1=O | CCNC1COC1=O | true | CCCC1CCC1C | O=C1CCO1 | 115.132 | 28.4237 | -0.4787 | 3 | 1 |
16,683 | 4.16055 | 1.75107 | 1.61248 | 2.2355 | 67.93 | -0.2169 | -0.0108 | 0.2061 | 857.5204 | 0.143886 | -363.84349 | -363.836773 | -363.835829 | -363.874111 | 26.677 | CC1C2CN1CC2=O | CC1C2CN1CC2=O | true | CC1CC2CC1C2C | O=C1CN2CC1C2 | 111.144 | 29.532 | -0.1106 | 2 | 0 |
64,577 | 2.67179 | 1.51245 | 1.2616 | 4.8297 | 64.28 | -0.2423 | -0.0637 | 0.1785 | 997.5421 | 0.098914 | -473.782383 | -473.774489 | -473.773545 | -473.814954 | 29.168 | OC1(C=O)C2NC2C1=O | O=CC1(O)C(=O)C2NC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2NC12 | 127.099 | 26.7325 | -2.1605 | 4 | 2 |
78,362 | 2.67358 | 1.44134 | 1.14614 | 3.6748 | 76.99 | -0.2233 | 0.0795 | 0.3028 | 1,136.8162 | 0.15898 | -419.118718 | -419.110256 | -419.109312 | -419.15159 | 32.784 | CN1C2C1C1(CN1)C2O | CN1C2C(O)C3(CN3)C21 | false | CC1C2C(C)C3(CC3)C12 | C1NC12CC1NC12 | 126.159 | 32.0795 | -1.6145 | 3 | 2 |
119,951 | 2.46696 | 0.93712 | 0.8095 | 3.7693 | 84.75 | -0.2438 | 0.0115 | 0.2553 | 1,554.7957 | 0.192288 | -404.355027 | -404.344549 | -404.343605 | -404.391071 | 37.204 | CCCC1C(C)N1C=O | CCCC1C(C)N1C=O | true | CCCC1C(C)C1CC | C1CN1 | 127.187 | 36.061 | 1.0156 | 1 | 0 |
42,408 | 5.00033 | 0.86782 | 0.79666 | 2.5812 | 77.86 | -0.2372 | 0.0363 | 0.2735 | 1,473.8372 | 0.159406 | -419.196671 | -419.187582 | -419.186638 | -419.232357 | 32.73 | O=C(NC1CC1)N1CC1 | O=C(NC1CC1)N1CC1 | true | CC(CC1CC1)C1CC1 | O=C(NC1CC1)N1CC1 | 126.159 | 33.1267 | 0.174 | 1 | 1 |
74,424 | 2.90302 | 1.41701 | 1.09917 | 3.8515 | 75.38 | -0.2372 | -0.0498 | 0.1874 | 1,117.9868 | 0.1348 | -421.845775 | -421.837309 | -421.836365 | -421.878695 | 32.052 | CC1=CC2(O)CC2C1=O | CC1=CC2(O)CC2C1=O | true | CC1CC2(C)CC2C1C | O=C1C=CC2CC12 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
129,953 | 3.13023 | 1.27429 | 0.98921 | 3.4514 | 72.59 | -0.216 | -0.0051 | 0.2109 | 1,155.043 | 0.112307 | -416.761239 | -416.752937 | -416.751992 | -416.794322 | 31.033 | NC1=CON=C1CC#C | C#CCc1nocc1N | false | CCCC1CCCC1C | c1cnoc1 | 122.127 | 33.4524 | 0.4325 | 3 | 1 |
98,141 | 4.80271 | 0.82609 | 0.70792 | 2.4282 | 62.17 | -0.2558 | -0.0919 | 0.1639 | 1,473.1844 | 0.098009 | -511.006382 | -510.996956 | -510.996012 | -511.04171 | 31.458 | OCC(=O)C(=O)NC=O | O=CNC(=O)C(=O)CO | false | CCCC(C)C(C)CC | 131.087 | 26.2995 | -2.1796 | 4 | 2 | |
119,460 | 4.3611 | 0.82666 | 0.7746 | 1.0246 | 79.45 | -0.2297 | 0.0785 | 0.3082 | 1,543.8338 | 0.180892 | -424.185634 | -424.176031 | -424.175087 | -424.220394 | 35.625 | CC1OC2(CCO)CC12 | CC1OC2(CCO)CC12 | true | CCCC12CC(C)C1C2 | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
93,399 | 2.47003 | 1.45245 | 1.05622 | 2.9897 | 76 | -0.2444 | -0.0369 | 0.2075 | 1,158.8725 | 0.148801 | -439.136773 | -439.128161 | -439.127217 | -439.169859 | 32.553 | CC1=CC(=O)NCC1O | CC1=CC(=O)NCC1O | true | CC1CCC(C)C(C)C1 | O=C1C=CCCN1 | 127.143 | 32.7735 | -0.5766 | 2 | 2 |
59,931 | 2.21055 | 1.08184 | 0.87336 | 4.845 | 74.23 | -0.3082 | -0.0342 | 0.2739 | 1,384.1886 | 0.132948 | -418.014025 | -418.003971 | -418.003027 | -418.05005 | 34.768 | CC(C)OC(C#N)C#N | CC(C)OC(C#N)C#N | true | CCC(CC)CC(C)C | 124.143 | 31.235 | 0.82716 | 3 | 0 | |
92,837 | 2.31228 | 1.72466 | 1.59591 | 2.0146 | 68.72 | -0.2358 | 0.0003 | 0.2361 | 945.7621 | 0.136973 | -455.104281 | -455.096361 | -455.095417 | -455.136247 | 31.103 | OC1CN=C2NCC12O | OC1CN=C2NCC21O | false | CC1CCC2CCC12C | C1CC2CNC2=N1 | 128.131 | 31.2613 | -1.9063 | 4 | 3 |
28,299 | 5.32638 | 1.32305 | 1.0612 | 2.6276 | 75.02 | -0.1709 | 0.0361 | 0.207 | 1,062.7491 | 0.116273 | -413.032649 | -413.025407 | -413.024463 | -413.063841 | 28.681 | NC1=CN2C=CNC2=N1 | Nc1cn2cc[nH]c2n1 | false | CC1CC2CCCC2C1 | c1cn2cc[nH]c2n1 | 122.131 | 33.9551 | 0.2446 | 3 | 2 |
16,226 | 2.79058 | 2.39771 | 1.46493 | 1.6048 | 75.24 | -0.2059 | 0.0237 | 0.2296 | 896.7257 | 0.15324 | -347.799717 | -347.791996 | -347.791052 | -347.831665 | 29.441 | CC1=CCOC11CC1 | CC1=CCOC12CC2 | false | CC1CCCC12CC2 | C1=CC2(CC2)OC1 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
119,454 | 4.25713 | 0.86877 | 0.79205 | 3.0379 | 69.26 | -0.2702 | 0.0002 | 0.2704 | 1,418.4425 | 0.134842 | -458.956035 | -458.94743 | -458.946486 | -458.990083 | 31.439 | OCCC12CC1C(=O)O2 | O=C1OC2(CCO)CC12 | false | CCCC12CC(C)C1C2 | O=C1OC2CC12 | 128.127 | 28.6328 | -0.3157 | 3 | 1 |
101,831 | 3.30599 | 0.74495 | 0.68881 | 2.2541 | 83.23 | -0.2522 | 0.0809 | 0.3331 | 1,751.134 | 0.204154 | -425.403567 | -425.393049 | -425.392105 | -425.440391 | 38.1 | CC(CO)OCC1CC1 | CC(CO)OCC1CC1 | true | CCC(C)CCC1CC1 | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
64,634 | 2.28871 | 1.65413 | 1.41687 | 6.5631 | 71.89 | -0.2584 | -0.0312 | 0.2272 | 984.1867 | 0.11333 | -413.021146 | -413.012864 | -413.01192 | -413.053998 | 30.427 | CC1(N=CNC1=N)C#N | CC1(C#N)N=CNC1=N | false | CCC1(C)CCCC1C | N=C1CN=CN1 | 122.131 | 33.3724 | -0.12255 | 3 | 2 |
67,720 | 2.5001 | 1.78256 | 1.1485 | 2.6743 | 89.07 | -0.2134 | -0.0274 | 0.186 | 1,086.1082 | 0.148181 | -364.807169 | -364.79934 | -364.798396 | -364.83929 | 30.428 | CC12C=C3CN4C1C2C34 | CC12C=C3CN4C3C1C42 | false | CC12CC3CC4C3C1C42 | C1=C2CN3C2C2C1C23 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
1,413 | 5.12611 | 1.62042 | 1.38625 | 3.32 | 61.02 | -0.2533 | 0.0207 | 0.274 | 866.1768 | 0.111518 | -324.569051 | -324.561042 | -324.560098 | -324.60211 | 27.757 | CC(NC=O)C#C | C#CC(C)NC=O | false | CCCC(C)CC | 97.117 | 27.4947 | -0.2459 | 1 | 1 | |
45,022 | 2.38929 | 1.83128 | 1.20774 | 3.3511 | 71.22 | -0.2727 | -0.018 | 0.2547 | 1,013.6979 | 0.125923 | -437.929426 | -437.922137 | -437.921193 | -437.961447 | 28.179 | N=C1OC(=O)CC2CC12 | N=C1OC(=O)CC2CC12 | true | CC1CC(C)C2CC2C1 | N=C1OC(=O)CC2CC12 | 125.127 | 30.0327 | 0.54667 | 3 | 1 |
50,117 | 5.4034 | 0.89132 | 0.83653 | 2.1711 | 75.86 | -0.2591 | -0.0456 | 0.2135 | 1,322.7761 | 0.123999 | -400.7412 | -400.733042 | -400.732098 | -400.774654 | 29.737 | O=CC1CC2(CC12)C#N | N#CC12CC(C=O)C1C2 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 121.139 | 30.324 | 0.73508 | 2 | 0 |
116,780 | 3.68148 | 0.74916 | 0.70873 | 2.2176 | 80.58 | -0.2465 | 0.0197 | 0.2661 | 1,686.2618 | 0.167643 | -440.258097 | -440.247664 | -440.24672 | -440.29538 | 35.961 | COC=NCC1(C)CO1 | COC=NCC1(C)CO1 | true | CCCCCC1(C)CC1 | C1CO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
19,614 | 3.6099 | 1.92241 | 1.59025 | 0.2136 | 77.99 | -0.2429 | 0.0983 | 0.3412 | 907.31 | 0.177814 | -311.824802 | -311.817443 | -311.816499 | -311.855817 | 29.696 | CC1C2C3C2C1C3C | CC1C2C(C)C3C1C23 | false | CC1C2C(C)C3C1C23 | C1C2CC3C1C23 | 108.184 | 32.288 | 1.7642 | 0 | 0 |
38,781 | 2.88141 | 2.0051 | 1.65717 | 2.7446 | 72.91 | -0.2292 | 0.067 | 0.2962 | 873.7888 | 0.151242 | -401.887846 | -401.881604 | -401.88066 | -401.91806 | 26.614 | C1C2CC3OC3C3C2N13 | C1C2CN3C2C3C2OC12 | false | C1C2CC2C2C3CC1C32 | C1C2CN3C2C3C2OC12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
9,102 | 6.27766 | 0.97669 | 0.89023 | 4.1705 | 56.51 | -0.279 | -0.0611 | 0.2179 | 1,202.1428 | 0.104232 | -456.833666 | -456.825266 | -456.824322 | -456.86754 | 28.377 | OC(COC=O)C=O | O=COCC(O)C=O | false | CCCCC(C)CC | 118.088 | 24.0868 | -1.2808 | 4 | 1 | |
58,169 | 2.93944 | 1.04564 | 0.92206 | 5.3369 | 79.14 | -0.2654 | -0.0464 | 0.219 | 1,341.5718 | 0.157257 | -419.247758 | -419.237296 | -419.236352 | -419.284026 | 36.448 | CC(C)N(C)C(=O)C#N | CC(C)N(C)C(=O)C#N | true | CCC(C)C(C)C(C)C | 126.159 | 33.519 | 0.37678 | 2 | 0 | |
14,905 | 4.43647 | 1.45852 | 1.1829 | 4.4068 | 73.89 | -0.262 | 0.0019 | 0.264 | 1,007.9471 | 0.144748 | -326.763236 | -326.756053 | -326.755109 | -326.794743 | 27.36 | N#CC1CCCC=C1 | N#CC1C=CCCC1 | false | CCC1CCCCC1 | C1=CCCCC1 | 107.156 | 32.094 | 1.86628 | 1 | 0 |
6,060 | 5.6948 | 0.87853 | 0.76739 | 1.0071 | 62.97 | -0.2673 | -0.0609 | 0.2063 | 1,357.8921 | 0.082453 | -414.688052 | -414.679052 | -414.678108 | -414.724261 | 29.707 | NC(=O)C#CC(N)=O | NC(=O)C#CC(N)=O | true | CC(C)CCC(C)C | 112.088 | 26.1648 | -2.0396 | 2 | 2 | |
124,903 | 3.7377 | 1.27177 | 1.03343 | 3.1112 | 66.7 | -0.288 | -0.0494 | 0.2386 | 1,112.607 | 0.111704 | -453.885356 | -453.877652 | -453.876708 | -453.918154 | 28.208 | CC1(CO1)C1=NON=C1 | CC1(c2cnon2)CO1 | false | CC1(C2CCCC2)CC1 | c1nonc1C1CO1 | 126.115 | 27.602 | 0.315 | 4 | 0 |
93,031 | 2.34052 | 1.93304 | 1.4579 | 2.6162 | 74.74 | -0.2407 | -0.0041 | 0.2366 | 970.2031 | 0.161996 | -423.012149 | -423.00489 | -423.003945 | -423.043507 | 29.899 | OC1CC=CC2CC1O2 | OC1CC=CC2CC1O2 | true | CC1CCCC2CC1C2 | C1=CC2CC(CC1)O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
28,744 | 5.61792 | 0.97255 | 0.82994 | 4.2098 | 74.18 | -0.1825 | 0.0111 | 0.1936 | 1,310.7066 | 0.114508 | -450.15777 | -450.149491 | -450.148547 | -450.190881 | 30.385 | NC1=NC=C(NC=N)O1 | N=CNc1cnc(N)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 126.119 | 33.3218 | 0.27577 | 4 | 3 |
63,739 | 3.22824 | 1.14292 | 1.11883 | 1.6758 | 88.72 | -0.2249 | 0.0204 | 0.2454 | 1,245.6759 | 0.194366 | -367.206338 | -367.197413 | -367.196469 | -367.239535 | 35.543 | CC1(C)CC2(CN2)C=C1 | CC1(C)C=CC2(CN2)C1 | false | CC1(C)CCC2(CC2)C1 | C1=CC2(CC1)CN2 | 123.199 | 38.2717 | 1.3145 | 1 | 1 |
41,303 | 3.7575 | 1.75941 | 1.65488 | 1.2829 | 71.21 | -0.2431 | 0.0503 | 0.2933 | 860.3275 | 0.137926 | -421.714477 | -421.708567 | -421.707623 | -421.744354 | 25.697 | C1C2OC34COC3C2C14 | C1C2OC34COC3C2C14 | true | C1CC23CC4CC2C4C13 | C1C2OC34COC3C2C14 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
17,021 | 4.08484 | 1.63935 | 1.36253 | 1.7068 | 75.75 | -0.2296 | 0.0267 | 0.2562 | 943.4314 | 0.141916 | -326.608684 | -326.601284 | -326.600339 | -326.640017 | 28.883 | CC1C2CN1C2C#C | C#CC1C2CN1C2C | false | CCC1C2CC1C2C | C1C2CN1C2 | 107.156 | 32.279 | 0.3221 | 1 | 0 |
76,613 | 2.36015 | 1.40302 | 1.21959 | 1.6966 | 73.98 | -0.2461 | 0.0557 | 0.3017 | 1,149.5097 | 0.180685 | -461.346505 | -461.336846 | -461.335901 | -461.380247 | 37.805 | CC(C)(O)C1C(O)C1O | CC(C)(O)C1C(O)C1O | true | CC1C(C)C1C(C)(C)C | C1CC1 | 132.159 | 31.8014 | -0.8911 | 3 | 3 |
1,931 | 3.41345 | 2.89401 | 2.14953 | 1.0365 | 64.6 | -0.2387 | 0.0827 | 0.3214 | 701.3287 | 0.147743 | -309.692993 | -309.68579 | -309.684845 | -309.723541 | 27.719 | CC12CC1(O)CC2 | CC12CCC1(O)C2 | false | CC12CCC1(C)C2 | C1CC2CC12 | 98.145 | 26.9078 | 0.9213 | 1 | 1 |
25,173 | 3.08113 | 1.50138 | 1.00948 | 4.1825 | 84.07 | -0.213 | -0.0559 | 0.1571 | 1,092.7461 | 0.102373 | -399.590536 | -399.583131 | -399.582187 | -399.622399 | 28.537 | O=C1NC=CC=C1C#C | C#Cc1ccc[nH]c1=O | false | CCC1CCCCC1C | O=c1cccc[nH]1 | 119.123 | 34.9977 | 0.3562 | 1 | 1 |
100,721 | 2.10929 | 1.08877 | 0.94889 | 2.7269 | 82.15 | -0.2625 | -0.0256 | 0.237 | 1,429.4051 | 0.202213 | -425.459268 | -425.448035 | -425.447091 | -425.495899 | 40.443 | CCC(C)C(O)C(C)=O | CCC(C)C(O)C(C)=O | true | CCC(C)C(C)C(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
50,699 | 2.90598 | 1.43587 | 1.08786 | 2.3407 | 71.35 | -0.2346 | -0.0317 | 0.203 | 1,105.4296 | 0.148224 | -439.05327 | -439.045359 | -439.044415 | -439.086163 | 29.742 | O=CC1COCC2CN12 | O=CC1COCC2CN12 | true | CCC1CCCC2CC12 | C1CN2CC2CO1 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
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