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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
70,200 | 3.49287 | 1.35936 | 1.15335 | 3.8333 | 68.66 | -0.2425 | 0.0024 | 0.245 | 1,078.3534 | 0.13537 | -458.973426 | -458.965501 | -458.964557 | -459.005761 | 30.462 | CC12CC1OC(=O)CO2 | CC12CC1OC(=O)CO2 | true | CC1CCC2(C)CC2C1 | O=C1COC2CC2O1 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
9,304 | 4.17724 | 1.04862 | 0.87066 | 4.9368 | 67.19 | -0.2605 | -0.0488 | 0.2117 | 1,256.4675 | 0.11815 | -395.985185 | -395.976389 | -395.975445 | -396.019193 | 30.873 | NC(=NCCO)C#N | N#CC(N)=NCCO | false | CCCCC(C)CC | 113.12 | 29.1882 | -1.14052 | 3 | 2 | |
50,278 | 2.94377 | 1.31916 | 1.12204 | 1.2131 | 67.89 | -0.2702 | -0.0547 | 0.2156 | 1,068.8084 | 0.099483 | -436.65267 | -436.644836 | -436.643892 | -436.685581 | 28.184 | O=CC1OC2CC12C#N | N#CC12CC1OC2C=O | false | CCC1CC2CC12CC | C1OC2CC12 | 123.111 | 27.388 | -0.13362 | 3 | 0 |
130,248 | 3.20152 | 1.48731 | 1.01798 | 5.3631 | 65.12 | -0.2481 | -0.0579 | 0.1902 | 1,063.9849 | 0.090618 | -486.071311 | -486.063728 | -486.062784 | -486.103533 | 28.427 | NC1=NOC(=O)C(=N)N1 | N=c1[nH]c(N)noc1=O | false | CC1CCC(C)C(C)C1 | N=c1[nH]cnoc1=O | 128.091 | 27.3908 | -1.57543 | 5 | 3 |
105,839 | 2.11327 | 1.53964 | 1.20474 | 2.8745 | 76.3 | -0.2354 | -0.0068 | 0.2286 | 1,137.5866 | 0.157771 | -423.020165 | -423.011036 | -423.010091 | -423.054168 | 34.007 | CCC12C(O)C1CC2=O | CCC12C(=O)CC1C2O | false | CCC12C(C)CC1C2C | O=C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
130,035 | 3.38544 | 1.66314 | 1.12366 | 2.2638 | 69.5 | -0.2281 | -0.0093 | 0.2188 | 991.778 | 0.105095 | -429.051445 | -429.044704 | -429.04376 | -429.082381 | 26.379 | NC1=NCC2=C1N=NN2 | NC1=NCc2[nH]nnc21 | false | CC1CCC2CCCC12 | C1=NCc2[nH]nnc21 | 123.119 | 30.8111 | -0.9764 | 4 | 2 |
130,592 | 3.56827 | 1.3435 | 0.97602 | 4.8347 | 75.55 | -0.2424 | -0.1026 | 0.1399 | 1,066.822 | 0.065373 | -451.557892 | -451.550661 | -451.549717 | -451.590015 | 25.853 | O=C1C=CC2=C1ON=N2 | O=C1C=Cc2nnoc21 | false | CC1CCC2CCCC12 | O=C1C=Cc2nnoc21 | 122.083 | 27.6625 | 0.2791 | 4 | 0 |
122,532 | 2.40901 | 0.90163 | 0.75073 | 2.0163 | 87.73 | -0.2167 | 0.0803 | 0.2971 | 1,669.9187 | 0.21553 | -405.512157 | -405.501309 | -405.500365 | -405.548973 | 38.697 | CCOCC1CN1CC | CCOCC1CN1CC | true | CCCCC1CC1CC | C1CN1 | 129.203 | 37.528 | 0.727 | 2 | 0 |
12,492 | 3.18088 | 1.95411 | 1.38747 | 2.3842 | 63.79 | -0.2192 | -0.0218 | 0.1973 | 900.332 | 0.143574 | -400.994495 | -400.986977 | -400.986033 | -401.027218 | 27.813 | O=C1CNCCOC1 | O=C1CNCCOC1 | true | CC1CCCCCC1 | O=C1CNCCOC1 | 115.132 | 28.6957 | -0.8247 | 3 | 1 |
111,958 | 2.73768 | 1.27436 | 1.02917 | 2.9995 | 81.98 | -0.2074 | 0.0005 | 0.2079 | 1,256.6947 | 0.170721 | -403.204871 | -403.195508 | -403.194563 | -403.2396 | 34.27 | CCN1C=CC(C)C1=O | CCN1C=CC(C)C1=O | true | CCC1CCC(C)C1C | O=C1CC=CN1 | 125.171 | 35.691 | 0.9983 | 1 | 0 |
58,014 | 2.54807 | 1.02065 | 0.90626 | 1.6995 | 75.76 | -0.2452 | 0.0053 | 0.2505 | 1,386.7305 | 0.157502 | -456.359486 | -456.348916 | -456.347972 | -456.396736 | 35.504 | CN(C)C(=O)COC=N | CN(C)C(=O)COC=N | true | CCCCC(C)C(C)C | 130.147 | 33.4297 | -0.30173 | 3 | 1 | |
108,582 | 2.57296 | 1.35897 | 1.20107 | 0.7889 | 82.02 | -0.2189 | 0.0832 | 0.3021 | 1,185.6373 | 0.194346 | -404.327171 | -404.317952 | -404.317008 | -404.360938 | 34.845 | CCC12COCC1N2C | CCC12COCC1N2C | true | CCC12CCCC1C2C | C1OCC2NC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
88,802 | 2.84235 | 1.3765 | 1.06685 | 4.3112 | 68.3 | -0.2723 | 0.0037 | 0.276 | 1,136.1787 | 0.135219 | -458.965546 | -458.95719 | -458.956246 | -458.999177 | 30.309 | CC1OC1C1COC1=O | CC1OC1C1COC1=O | true | CC1CCC1C1CC1C | O=C1OCC1C1CO1 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
24,711 | 3.76585 | 1.55344 | 1.11536 | 2.4484 | 77.56 | -0.2393 | -0.0309 | 0.2084 | 1,032.787 | 0.127961 | -400.8107 | -400.803926 | -400.802982 | -400.842937 | 25.698 | C1OCC2=NC=CC=C12 | c1cnc2c(c1)COC2 | false | C1CCC2CCCC2C1 | c1cnc2c(c1)COC2 | 121.139 | 32.73 | 1.1118 | 2 | 0 |
74,460 | 3.52942 | 1.24804 | 1.07752 | 2.9322 | 74.36 | -0.2381 | -0.0389 | 0.1991 | 1,145.6031 | 0.134259 | -421.789199 | -421.781063 | -421.780119 | -421.822095 | 30.525 | CC1=CC2(CC1O2)C=O | CC1=CC2(C=O)CC1O2 | false | CCC12CC(C)C(C1)C2 | C1=CC2CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
35,548 | 2.40572 | 1.57247 | 1.42027 | 3.9982 | 80.78 | -0.2929 | 0.0306 | 0.3235 | 1,040.9193 | 0.174045 | -366.037249 | -366.029474 | -366.028529 | -366.069621 | 30.545 | N#CC1CC2CCC2C1 | N#CC1CC2CCC2C1 | true | CCC1CC2CCC2C1 | C1CC2CCC2C1 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
52,506 | 3.02622 | 0.6784 | 0.55609 | 5.379 | 89.18 | -0.2875 | -0.1149 | 0.1726 | 1,846.5507 | 0.075014 | -398.316271 | -398.306854 | -398.30591 | -398.353274 | 30.451 | CC#CC(=O)C#CC#N | CC#CC(=O)C#CC#N | true | CCCCC(C)CCC | 117.107 | 31.846 | 0.10578 | 2 | 0 | |
289 | 4.91512 | 3.39317 | 2.0861 | 3.5335 | 54.99 | -0.2342 | 0.0354 | 0.2696 | 622.3344 | 0.129864 | -287.723848 | -287.716142 | -287.715198 | -287.755519 | 25.808 | CN(C)C(C)=O | CC(=O)N(C)C | false | CC(C)C(C)C | 87.122 | 24.368 | 0.0945 | 1 | 0 | |
15,631 | 2.95718 | 1.64829 | 1.11599 | 1.4853 | 77.4 | -0.2226 | 0.037 | 0.2596 | 1,098.3067 | 0.1771 | -349.018586 | -349.009894 | -349.008949 | -349.051799 | 32.142 | CC1CCC=C1CO | CC1CCC=C1CO | true | CCC1CCCC1C | C1=CCCC1 | 112.172 | 33.5668 | 1.335 | 1 | 1 |
106,807 | 2.35851 | 1.44635 | 1.07909 | 1.662 | 85.53 | -0.246 | 0.0813 | 0.3272 | 1,241.3755 | 0.205899 | -388.296822 | -388.287485 | -388.286541 | -388.33048 | 36.035 | CCC12CC1(C)COC2 | CCC12COCC1(C)C2 | false | CCC12CCCC1(C)C2 | C1OCC2CC12 | 126.199 | 36.267 | 1.823 | 1 | 0 |
96,619 | 2.66005 | 1.10485 | 0.86429 | 3.7713 | 76.36 | -0.2499 | -0.0634 | 0.1865 | 1,379.3297 | 0.156585 | -456.36987 | -456.35934 | -456.358396 | -456.405425 | 37.808 | CN=C(N)C(=O)C(C)O | CN=C(N)C(=O)C(C)O | true | CCC(C)C(C)C(C)C | 130.147 | 34.2342 | -1.0767 | 3 | 2 | |
44,370 | 3.35752 | 1.59288 | 1.31524 | 3.0159 | 70.21 | -0.2298 | -0.0131 | 0.2167 | 967.6082 | 0.137292 | -421.814228 | -421.807314 | -421.80637 | -421.846409 | 27.476 | O=C1CC2C3OC(C1)C23 | O=C1CC2OC3C(C1)C23 | false | CC1CC2CC3C(C1)C23 | O=C1CC2OC3C(C1)C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
52,420 | 4.6986 | 0.55986 | 0.53602 | 2.7189 | 81.7 | -0.2363 | 0.033 | 0.2693 | 2,062.8254 | 0.182356 | -420.399395 | -420.389393 | -420.388449 | -420.43667 | 35.023 | O=CNCCCN1CC1 | O=CNCCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 128.175 | 35.1237 | -0.5619 | 2 | 1 |
12,518 | 3.39601 | 1.85147 | 1.29849 | 1.8032 | 73.55 | -0.2346 | 0.02 | 0.2546 | 980.6263 | 0.166723 | -365.083301 | -365.075385 | -365.074441 | -365.115599 | 29.74 | CC1=NCCCCO1 | CC1=NCCCCO1 | true | CC1CCCCCC1 | C1=NCCCCO1 | 113.16 | 33.162 | 1.2152 | 2 | 0 |
36,062 | 2.38363 | 1.39405 | 1.07823 | 6.9073 | 69.54 | -0.2961 | -0.0151 | 0.281 | 1,129.067 | 0.111998 | -416.807054 | -416.798461 | -416.797517 | -416.841231 | 30.033 | N#CCC1(CCO1)C#N | N#CCC1(C#N)CCO1 | false | CCCC1(CC)CCC1 | C1COC1 | 122.127 | 29.143 | 0.58276 | 3 | 0 |
42,798 | 2.59755 | 1.74794 | 1.46687 | 3.5462 | 58.63 | -0.271 | -0.0597 | 0.2113 | 897.2564 | 0.089445 | -493.713646 | -493.706848 | -493.705904 | -493.74518 | 25.329 | O=C1C2COC(=O)C1O2 | O=C1OCC2OC1C2=O | false | CC1CCC2CC1C2C | O=C1OCC2OC1C2=O | 128.083 | 24.627 | -1.1203 | 4 | 0 |
104,524 | 2.19564 | 1.31016 | 0.9788 | 2.0812 | 83.53 | -0.2413 | 0.0489 | 0.2902 | 1,296.7903 | 0.180563 | -387.037057 | -387.027217 | -387.026273 | -387.071987 | 36.372 | CCC1(CC#C)COC1 | C#CCC1(CC)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
125,720 | 4.26195 | 1.1261 | 0.89672 | 4.2428 | 71.09 | -0.2541 | -0.0524 | 0.2017 | 1,246.4296 | 0.113176 | -450.144625 | -450.136275 | -450.135331 | -450.17791 | 30.314 | CC1=NOC(=N1)C(N)=N | Cc1noc(C(=N)N)n1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 126.119 | 30.0511 | -0.33791 | 4 | 2 |
123,638 | 4.02315 | 1.59841 | 1.24585 | 5.1689 | 67.94 | -0.2465 | -0.0397 | 0.2067 | 936.1713 | 0.1027 | -432.812215 | -432.80566 | -432.804716 | -432.843159 | 25.236 | C1C2NC2C2=C1N=NO2 | C1c2nnoc2C2NC12 | false | C1CC2CC3CC3C2C1 | C1c2nnoc2C2NC12 | 123.115 | 27.6667 | -0.3614 | 4 | 1 |
23,073 | 3.4963 | 1.08383 | 1.02231 | 2.0359 | 76.51 | -0.244 | -0.0068 | 0.2372 | 1,231.5598 | 0.146607 | -439.0075 | -438.999095 | -438.998151 | -439.04081 | 31.892 | CC1OC2C1CC2=NO | CC1OC2C(=NO)CC12 | false | CCC1CC2C(C)CC12 | N=C1CC2COC12 | 127.143 | 31.6635 | 0.6238 | 3 | 1 |
22,912 | 3.1796 | 1.1417 | 0.93329 | 0.9588 | 78.79 | -0.2458 | 0.0045 | 0.2503 | 1,296.2147 | 0.169662 | -440.257724 | -440.248327 | -440.247383 | -440.291694 | 35.253 | CC1OCC(=NO)C1C | CC1OCC(=NO)C1C | true | CCC1CCC(C)C1C | N=C1CCOC1 | 129.159 | 33.7995 | 0.8714 | 3 | 1 |
86,203 | 2.29044 | 1.46876 | 1.17844 | 1.7508 | 81.54 | -0.2367 | 0.0624 | 0.2991 | 1,199.9552 | 0.204748 | -425.444404 | -425.434415 | -425.433471 | -425.478635 | 38.178 | CC1OC(C)C(O)C1C | CC1OC(C)C(O)C1C | true | CC1CC(C)C(C)C1C | C1CCOC1 | 130.187 | 35.1798 | 0.7906 | 2 | 1 |
96,498 | 2.2074 | 1.48388 | 1.07564 | 2.7254 | 85.12 | -0.2334 | -0.0108 | 0.2226 | 1,241.3994 | 0.207497 | -388.333319 | -388.324085 | -388.32314 | -388.367271 | 35.293 | CC1CCCCCC1=O | CC1CCCCCC1=O | true | CC1CCCCCC1C | O=C1CCCCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
50,827 | 4.79464 | 0.81053 | 0.75628 | 1.3343 | 76.59 | -0.2727 | -0.0253 | 0.2474 | 1,526.0907 | 0.147466 | -439.109075 | -439.100135 | -439.099191 | -439.144242 | 31.493 | N=COC(=O)C1CCC1 | N=COC(=O)C1CCC1 | true | CCCC(C)C1CCC1 | C1CCC1 | 127.143 | 32.2167 | 0.93677 | 3 | 1 |
14,441 | 4.13738 | 2.06999 | 1.80557 | 1.554 | 70.56 | -0.2189 | 0.0901 | 0.309 | 808.6109 | 0.155317 | -347.783392 | -347.776729 | -347.775785 | -347.813755 | 26.961 | CC12OC3CCC1C23 | CC12OC3CCC1C32 | false | CC12CC3CCC1C32 | C1CC2C3OC1C23 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
60,234 | 3.03138 | 1.03347 | 0.81144 | 2.9223 | 80.96 | -0.2316 | 0.0235 | 0.2551 | 1,447.7408 | 0.182059 | -420.395199 | -420.385538 | -420.384594 | -420.430339 | 35.617 | CC(C)NC1COC1=N | CC(C)NC1COC1=N | true | CC(C)CC1CCC1C | N=C1CCO1 | 128.175 | 35.7384 | 0.36047 | 3 | 2 |
62,945 | 1.89708 | 1.86025 | 1.51878 | 1.4077 | 74.26 | -0.2331 | 0.0596 | 0.2928 | 1,027.5025 | 0.168753 | -440.242471 | -440.233268 | -440.232323 | -440.275274 | 36.616 | CC1(O)C2NC2C1(C)O | CC1(O)C2NC2C1(C)O | true | CC1(C)C2CC2C1(C)C | C1CC2NC12 | 129.159 | 31.9593 | -1.1576 | 3 | 3 |
24,542 | 3.97556 | 1.79533 | 1.2368 | 4.2927 | 74.91 | -0.2515 | -0.0846 | 0.1669 | 907.8688 | 0.09379 | -415.663051 | -415.657366 | -415.656422 | -415.693031 | 22.708 | O1C=CC=C2N=CN=C12 | c1coc2ncnc-2c1 | false | C1CCC2CCCC2C1 | c1coc2ncnc-2c1 | 120.111 | 30.92 | 1.1744 | 3 | 0 |
131,469 | 3.28647 | 1.62963 | 1.13976 | 3.4824 | 68.68 | -0.2285 | -0.0434 | 0.1851 | 993.265 | 0.102676 | -436.6624 | -436.655634 | -436.65469 | -436.693636 | 26.177 | OC1C=CC2=C1ON=C2 | OC1C=Cc2cnoc21 | false | CC1CCC2CCCC12 | C1=Cc2cnoc2C1 | 123.111 | 30.4968 | 0.7348 | 3 | 1 |
91,600 | 2.24549 | 2.04338 | 1.45891 | 2.6463 | 71 | -0.263 | 0.021 | 0.284 | 960.8419 | 0.150106 | -439.111954 | -439.104665 | -439.103721 | -439.14358 | 28.999 | CC1CC2OC1C(=N)O2 | CC1CC2OC(=N)C1O2 | false | CC1CC2CC(C)C1C2 | N=C1OC2CCC1O2 | 127.143 | 31.2537 | 0.74497 | 3 | 1 |
67,395 | 2.90064 | 1.5887 | 1.42628 | 3.0283 | 68.28 | -0.2355 | 0.0211 | 0.2566 | 950.0406 | 0.126242 | -437.888517 | -437.881571 | -437.880626 | -437.919566 | 28.296 | OC12C3CC1NC(=O)C23 | O=C1NC2CC3C1C23O | false | CC1CC2CC3C1C23C | O=C1NC2CC3C1C23 | 125.127 | 28.4775 | -1.1344 | 2 | 2 |
60,946 | 2.98074 | 1.23217 | 1.0977 | 3.9554 | 79.67 | -0.2364 | 0.0276 | 0.2641 | 1,189.0653 | 0.171565 | -403.139681 | -403.130963 | -403.130019 | -403.173302 | 32.497 | CN(C=O)C1C2CCC12 | CN(C=O)C1C2CCC21 | false | CCC(C)C1C2CCC21 | C1CC2CC12 | 125.171 | 33.829 | 0.483 | 1 | 0 |
121,192 | 2.39635 | 1.07591 | 0.81322 | 3.1504 | 80.23 | -0.2621 | 0.0267 | 0.2887 | 1,443.8748 | 0.170619 | -403.142786 | -403.133228 | -403.132284 | -403.178015 | 33.948 | COCC1CCC1C#N | COCC1CCC1C#N | true | CCCC1CCC1CC | C1CCC1 | 125.171 | 33.703 | 1.18258 | 2 | 0 |
42,784 | 2.55913 | 1.71828 | 1.44405 | 4.1941 | 67.48 | -0.2446 | -0.0352 | 0.2094 | 939.6098 | 0.114328 | -453.940243 | -453.93309 | -453.932146 | -453.971918 | 27.505 | N=C1NCC2OC1C2=O | N=C1NCC2OC1C2=O | true | CC1CCC2CC1C2C | N=C1NCC2OC1C2=O | 126.115 | 29.3974 | -1.09663 | 3 | 2 |
113,703 | 2.82886 | 0.9702 | 0.89015 | 1.366 | 89.59 | -0.2598 | 0.0667 | 0.3265 | 1,506.5388 | 0.226331 | -389.489301 | -389.47822 | -389.477276 | -389.525129 | 41.911 | CCC1CC1C(C)(C)O | CCC1CC1C(C)(C)O | true | CCC1CC1C(C)(C)C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
32,519 | 1.69673 | 1.62985 | 0.952 | 1.7247 | 89.56 | -0.1954 | 0.0518 | 0.2472 | 1,342.7309 | 0.194765 | -367.263236 | -367.253388 | -367.252444 | -367.298402 | 36.552 | CCC1=CNC=C1CC | CCc1c[nH]cc1CC | false | CCC1CCCC1CC | c1cc[nH]c1 | 123.199 | 39.5487 | 2.1395 | 0 | 1 |
99,374 | 7.4445 | 0.52966 | 0.5006 | 4.2517 | 74.29 | -0.2513 | -0.031 | 0.2203 | 2,141.5822 | 0.153692 | -460.173803 | -460.162735 | -460.161791 | -460.2136 | 35.91 | CCC(=O)COCC=O | CCC(=O)COCC=O | true | CCCCCC(C)CC | 130.143 | 32.181 | 0.181 | 3 | 0 | |
73,042 | 3.45205 | 1.05987 | 0.95616 | 5.0724 | 79.84 | -0.2412 | 0.0342 | 0.2755 | 1,284.6578 | 0.159377 | -382.043864 | -382.035099 | -382.034155 | -382.077757 | 32.731 | CC12CCN1C2CC#N | CC12CCN1C2CC#N | true | CCCC1C2CCC12C | C1CN2CC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
100,260 | 2.05171 | 1.46757 | 1.0941 | 0.7443 | 67.57 | -0.2443 | -0.029 | 0.2153 | 1,174.5085 | 0.156473 | -497.309685 | -497.29952 | -497.298576 | -497.344693 | 37.314 | CC(=O)C(O)(CO)CO | CC(=O)C(O)(CO)CO | true | CCC(C)(CC)C(C)C | 134.131 | 29.8024 | -1.7089 | 4 | 3 | |
4,517 | 3.66402 | 1.82278 | 1.22372 | 1.1873 | 56.41 | -0.1691 | 0.0576 | 0.2267 | 902.8649 | 0.096397 | -431.946686 | -431.938945 | -431.938001 | -431.978235 | 28.682 | NC1=C(O)NC(O)=N1 | Nc1nc(O)[nH]c1O | false | CC1CC(C)C(C)C1 | c1c[nH]cn1 | 115.092 | 26.3297 | -0.5969 | 4 | 4 |
87,510 | 3.5732 | 1.37467 | 1.27855 | 1.4918 | 75.95 | -0.2336 | -0.0029 | 0.2307 | 1,053.7205 | 0.147822 | -401.865976 | -401.858454 | -401.85751 | -401.897728 | 30.127 | CC1NC11C2OC1C=C2 | CC1NC12C1C=CC2O1 | false | CC1CC12C1CCC2C1 | C1=CC2OC1C21CN1 | 123.155 | 33.1297 | 0.0541 | 2 | 1 |
103,786 | 3.59376 | 0.78041 | 0.7165 | 1.4949 | 86.49 | -0.2265 | 0.0412 | 0.2676 | 1,660.6392 | 0.168041 | -403.099229 | -403.088166 | -403.087222 | -403.137333 | 38.057 | CC#CC1NC1(C)CO | CC#CC1NC1(C)CO | true | CCCC1CC1(C)CC | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
68,991 | 2.80374 | 1.37689 | 1.11752 | 0.8881 | 87.48 | -0.2125 | 0.0883 | 0.3008 | 1,198.0972 | 0.19393 | -367.154392 | -367.145521 | -367.144577 | -367.188062 | 34.583 | CC12CC1(CC2)N1CC1 | CC12CCC1(N1CC1)C2 | false | CC12CCC1(C1CC1)C2 | C1CC2(N3CC3)CC12 | 123.199 | 36.262 | 1.2446 | 1 | 0 |
108,085 | 2.52094 | 1.43337 | 1.17875 | 2.0069 | 82.33 | -0.2201 | 0.0791 | 0.2992 | 1,175.1864 | 0.181672 | -387.034378 | -387.025529 | -387.024585 | -387.067822 | 33.868 | CCC12CC3OC1C23C | CCC12CC3OC1C32C | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
44,776 | 2.39268 | 2.17836 | 1.58405 | 3.5189 | 72.42 | -0.2409 | -0.0126 | 0.2282 | 890.9524 | 0.137053 | -421.735888 | -421.729209 | -421.728265 | -421.766669 | 27.58 | O=C1CC2CC11COC21 | O=C1CC2CC13COC23 | false | CC1CC2CC13CCC23 | O=C1CC2CC13COC23 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
55,622 | 2.47195 | 1.05859 | 0.86626 | 3.5011 | 76.69 | -0.2516 | 0.0179 | 0.2696 | 1,351.4932 | 0.120762 | -400.710002 | -400.699919 | -400.698974 | -400.745885 | 36.059 | NC(=O)CC(C#C)C#C | C#CC(C#C)CC(N)=O | false | CCC(CC)CC(C)C | 121.139 | 34.9674 | -0.2556 | 1 | 1 | |
10,133 | 3.38924 | 1.27594 | 0.94328 | 3.3319 | 70.47 | -0.2765 | -0.0462 | 0.2303 | 1,219.2417 | 0.128567 | -379.935544 | -379.926391 | -379.925447 | -379.969829 | 31.032 | CCOC(=NC)C#N | CCOC(C#N)=NC | false | CCCC(CC)CC | 112.132 | 30.598 | 0.57478 | 3 | 0 | |
43,673 | 5.48304 | 0.75028 | 0.71975 | 3.6923 | 69.09 | -0.2751 | 0.0059 | 0.281 | 1,534.1901 | 0.135239 | -458.965866 | -458.957576 | -458.956632 | -459.000054 | 29.857 | O=C1CC(CC2CO2)O1 | O=C1CC(CC2CO2)O1 | true | CC1CC(CC2CC2)C1 | O=C1CC(CC2CO2)O1 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
69,568 | 2.8854 | 1.47428 | 1.17367 | 3.5806 | 78.43 | -0.2297 | -0.0136 | 0.2161 | 1,102.3107 | 0.146684 | -401.909014 | -401.900569 | -401.899625 | -401.941916 | 32.023 | CC12NC1C1(CC1)C2=O | CC12NC1C1(CC1)C2=O | true | CC1C2(C)CC2C12CC2 | O=C1C2NC2C12CC2 | 123.155 | 32.0027 | 0.0798 | 2 | 1 |
97,789 | 3.24769 | 0.69694 | 0.60305 | 3.2214 | 88.28 | -0.2374 | -0.0189 | 0.2185 | 1,868.321 | 0.15709 | -385.868493 | -385.858506 | -385.857562 | -385.905253 | 34.976 | CCC#CC1CC1C=O | CCC#CC1CC1C=O | true | CCCCC1CC1CC | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
81,267 | 2.60223 | 1.48047 | 1.29242 | 2.4273 | 75.33 | -0.2345 | -0.015 | 0.2195 | 1,073.4954 | 0.160078 | -423.030398 | -423.022314 | -423.02137 | -423.062715 | 31.782 | CC1C2CC1C(=O)C2O | CC1C2CC1C(O)C2=O | false | CC1C(C)C2CC1C2C | O=C1CC2CC1C2 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
107,629 | 2.19078 | 1.48668 | 1.22557 | 2.9186 | 81.77 | -0.2333 | 0.0725 | 0.3057 | 1,178.4738 | 0.194569 | -404.338703 | -404.329541 | -404.328597 | -404.372466 | 35 | CCC12NC1COC2C | CCC12NC1COC2C | true | CCC12CC1CCC2C | C1OCC2NC12 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
99,335 | 6.61298 | 0.57633 | 0.53749 | 6.4553 | 74.81 | -0.2591 | -0.0236 | 0.2355 | 1,994.9295 | 0.14379 | -439.097266 | -439.086709 | -439.085764 | -439.13547 | 34.819 | CCC(=O)COCC#N | CCC(=O)COCC#N | true | CCCCCC(C)CC | 127.143 | 31.73 | 0.50568 | 3 | 0 | |
76,796 | 1.99322 | 1.79566 | 1.16267 | 2.5492 | 70.95 | -0.2422 | 0.0429 | 0.2851 | 1,104.0999 | 0.157298 | -460.124189 | -460.114901 | -460.113957 | -460.15808 | 34.733 | CC1C(O)C(O)C11CO1 | CC1C(O)C(O)C12CO2 | false | CC1C(C)C2(CC2)C1C | C1CC2(C1)CO2 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
110,504 | 2.55072 | 1.39079 | 1.14698 | 0.2487 | 89.02 | -0.2403 | 0.0915 | 0.3318 | 1,221.1754 | 0.205946 | -351.116979 | -351.108145 | -351.107201 | -351.150208 | 35.029 | CCC1C2C3CC1(C)C23 | CCC1C2C3CC1(C)C32 | false | CCC1C2C3CC1(C)C32 | C1C2CC3C1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
93,876 | 2.14224 | 1.6477 | 1.13416 | 3.6543 | 75.06 | -0.2508 | 0.0262 | 0.277 | 1,131.9117 | 0.160087 | -419.222811 | -419.213617 | -419.212672 | -419.256902 | 33.711 | CC1OCC(N)C1C#N | CC1OCC(N)C1C#N | true | CCC1C(C)CCC1C | C1CCOC1 | 126.159 | 32.4924 | -0.12782 | 3 | 1 |
22,336 | 2.88022 | 1.27422 | 0.99451 | 3.8378 | 74.49 | -0.2338 | -0.0385 | 0.1953 | 1,200.3935 | 0.136158 | -455.146791 | -455.138162 | -455.137218 | -455.180447 | 32.186 | CC1CC(=NO)C(=O)N1 | CC1CC(=NO)C(=O)N1 | true | CCC1CC(C)CC1C | N=C1CCNC1=O | 128.131 | 31.4432 | -0.275 | 3 | 2 |
1,951 | 8.53206 | 1.55615 | 1.46178 | 1.7829 | 63.48 | -0.2522 | 0.026 | 0.2782 | 851.7717 | 0.12356 | -308.467642 | -308.460336 | -308.459392 | -308.499218 | 26.488 | CC1CC(O1)C#C | C#CC1CC(C)O1 | false | CCC1CC(C)C1 | C1COC1 | 96.129 | 27.785 | 0.797 | 1 | 0 |
74,022 | 2.7694 | 1.51634 | 1.0438 | 3.7283 | 85.11 | -0.231 | -0.0328 | 0.1981 | 1,158.3951 | 0.159613 | -385.913781 | -385.905441 | -385.904497 | -385.947061 | 31.496 | CC1=C2CCC2CC1=O | CC1=C2CCC2CC1=O | true | CC1CC2CCC2C1C | O=C1C=C2CCC2C1 | 122.167 | 35.048 | 1.6857 | 1 | 0 |
7,556 | 3.36737 | 1.27631 | 1.0609 | 2.4481 | 72.67 | -0.2533 | 0.0836 | 0.337 | 1,201.9705 | 0.173726 | -386.117617 | -386.10785 | -386.106906 | -386.152257 | 34.45 | COCC1(C)OC1C | COCC1(C)OC1C | true | CCCC1(C)CC1C | C1CO1 | 116.16 | 30.828 | 0.8102 | 2 | 0 |
77,075 | 2.59587 | 1.11208 | 0.97186 | 0.9197 | 92.71 | -0.25 | 0.053 | 0.3031 | 1,367.6852 | 0.203064 | -351.12814 | -351.117804 | -351.116859 | -351.162661 | 39.812 | CC1C(CC1(C)C)C#C | C#CC1CC(C)(C)C1C | false | CCC1CC(C)(C)C1C | C1CCC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
21,752 | 5.75672 | 2.49467 | 1.74045 | 2.5034 | 52.15 | -0.2745 | -0.0389 | 0.2356 | 648.151 | 0.064496 | -409.629847 | -409.625034 | -409.62409 | -409.658798 | 18.018 | O1C=NN2N=CN=C12 | c1nc2ocnn2n1 | false | C1CC2CCCC2C1 | c1nc2ocnn2n1 | 110.076 | 23.048 | -0.2827 | 5 | 0 |
58,611 | 2.32768 | 1.40399 | 1.12195 | 2.0512 | 74.7 | -0.2447 | 0.0193 | 0.2639 | 1,186.9766 | 0.169119 | -440.309617 | -440.299694 | -440.29875 | -440.344324 | 36.977 | CC(C)C1(CO1)C(N)=O | CC(C)C1(C(N)=O)CO1 | false | CC(C)C1(C(C)C)CC1 | C1CO1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
113,782 | 2.78597 | 0.98012 | 0.92983 | 0.0051 | 93 | -0.2416 | 0.085 | 0.3266 | 1,477.279 | 0.228142 | -352.335202 | -352.324998 | -352.324053 | -352.370582 | 39.14 | CCC1CC1C1(C)CC1 | CCC1CC1C1(C)CC1 | true | CCC1CC1C1(C)CC1 | C1CC1C1CC1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
95,805 | 2.18142 | 1.49113 | 1.04692 | 0.3565 | 80.91 | -0.2392 | 0.0668 | 0.3061 | 1,238.5697 | 0.206238 | -425.436034 | -425.426491 | -425.425546 | -425.469555 | 37.099 | CC1COCC(O)C1C | CC1COCC(O)C1C | true | CC1CCCC(C)C1C | C1CCOCC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
111,468 | 2.73125 | 1.44408 | 1.0564 | 2.8164 | 74.81 | -0.2442 | -0.0214 | 0.2228 | 1,166.7571 | 0.158775 | -423.045012 | -423.036549 | -423.035605 | -423.078577 | 31.84 | CCC1C2OC2CC1=O | CCC1C(=O)CC2OC21 | false | CCC1C(C)CC2CC21 | O=C1CC2OC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
97,874 | 6.75789 | 0.41803 | 0.39755 | 1.5014 | 90.42 | -0.2397 | 0.0275 | 0.2672 | 2,706.5801 | 0.156036 | -385.82624 | -385.814894 | -385.813949 | -385.866869 | 37.602 | CCC#CCC#CCO | CCC#CCC#CCO | true | CCCCCCCCC | 122.167 | 37.5458 | 0.7856 | 1 | 1 | |
99,625 | 1.95233 | 1.43287 | 0.95118 | 4.0982 | 80.38 | -0.2432 | 0.0314 | 0.2747 | 1,288.3949 | 0.170718 | -399.300788 | -399.290926 | -399.289982 | -399.335596 | 36.007 | CC1CN1C(CN)C#N | CC1CN1C(C#N)CN | false | CCC(CC)C1CC1C | C1CN1 | 125.175 | 34.6234 | -0.45862 | 3 | 1 |
69,084 | 2.56336 | 1.5781 | 1.20528 | 3.6224 | 76.65 | -0.2503 | 0.0287 | 0.279 | 1,068.8388 | 0.148167 | -401.963835 | -401.955591 | -401.954647 | -401.996365 | 31.603 | CC12CC1(CCO2)C#N | CC12CC1(C#N)CCO2 | false | CCC12CCCC1(C)C2 | C1CC2CC2O1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
97,423 | 5.39185 | 0.77603 | 0.72477 | 2.78 | 79.46 | -0.2477 | -0.0019 | 0.2458 | 1,592.0249 | 0.146569 | -439.082967 | -439.074063 | -439.073119 | -439.117793 | 31.505 | CN=COC1OCC=C1 | CN=COC1C=CCO1 | false | CCCCC1CCCC1 | C1=CCOC1 | 127.143 | 34.381 | 0.5736 | 3 | 0 |
120,915 | 3.29498 | 0.88792 | 0.80775 | 2.1156 | 82.69 | -0.2277 | 0.0788 | 0.3065 | 1,500.47 | 0.193726 | -404.287361 | -404.277823 | -404.276879 | -404.322069 | 35.64 | CN1C2CC(CCO)C12 | CN1C2CC(CCO)C21 | false | CCCC1CC2C(C)C12 | C1CC2NC12 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
5,615 | 3.1437 | 1.78748 | 1.2424 | 1.7951 | 74.86 | -0.1749 | 0.0565 | 0.2314 | 1,004.142 | 0.155158 | -344.019692 | -344.011179 | -344.010235 | -344.052477 | 31.768 | CCC1=CNC=C1N | CCc1c[nH]cc1N | false | CCC1CCCC1C | c1cc[nH]c1 | 110.16 | 34.5831 | 1.1593 | 1 | 2 |
69,653 | 3.98528 | 1.13842 | 1.06972 | 1.7844 | 82.94 | -0.2417 | 0.0856 | 0.3272 | 1,233.5864 | 0.181862 | -387.050478 | -387.042003 | -387.041059 | -387.083317 | 33.343 | CC12CC3(CCC3)C1O2 | CC12CC3(CCC3)C1O2 | true | CC12CC1C1(CCC1)C2 | C1CC2(C1)CC1OC12 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
78,462 | 3.32447 | 1.43433 | 1.41011 | 0.1434 | 85.68 | -0.2348 | 0.0202 | 0.255 | 1,054.0235 | 0.185686 | -349.941488 | -349.934378 | -349.933434 | -349.97245 | 30.477 | CC1C2C1C1CC2C=C1 | CC1C2C3C=CC(C3)C12 | false | CC1C2C3CCC(C3)C12 | C1=CC2CC1C1CC21 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
131,416 | 5.03311 | 1.09755 | 0.93722 | 4.357 | 65.28 | -0.2414 | -0.0026 | 0.2389 | 1,182.726 | 0.102084 | -469.977767 | -469.970402 | -469.969457 | -470.010277 | 26.965 | OC1=NOC(=N1)N1CC1 | Oc1noc(N2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1noc(N2CC2)n1 | 127.103 | 28.1758 | -0.4048 | 5 | 1 |
22,077 | 2.13166 | 1.41022 | 1.08157 | 0.9885 | 79.13 | -0.2437 | 0.0015 | 0.2452 | 1,228.6208 | 0.167035 | -440.240524 | -440.230258 | -440.229313 | -440.275329 | 37.641 | CC1OC(C)(C)C1=NO | CC1OC(C)(C)C1=NO | true | CCC1C(C)CC1(C)C | N=C1COC1 | 129.159 | 33.8475 | 1.0139 | 3 | 1 |
21,804 | 6.73338 | 1.17962 | 1.08381 | 2.9073 | 55.94 | -0.2637 | -0.0427 | 0.221 | 1,013.5745 | 0.083542 | -414.66502 | -414.658162 | -414.657218 | -414.697507 | 23.126 | O=CCC1=NOC=N1 | O=CCc1ncon1 | false | CCCC1CCCC1 | c1ncon1 | 112.088 | 24.066 | -0.189 | 4 | 0 |
83,125 | 2.06831 | 1.85076 | 1.45788 | 2.7365 | 72.83 | -0.2489 | 0.0171 | 0.266 | 1,002.8061 | 0.148077 | -439.091076 | -439.082698 | -439.081754 | -439.123664 | 32.077 | CC12C(O)C1COC2=N | CC12C(=N)OCC1C2O | false | CC1CCC2C(C)C12C | N=C1OCC2CC12 | 127.143 | 31.2825 | -0.00913 | 3 | 2 |
53,787 | 3.45783 | 1.02521 | 0.88277 | 5.0154 | 57.6 | -0.2506 | -0.129 | 0.1216 | 1,245.0637 | 0.07364 | -509.794062 | -509.784735 | -509.783791 | -509.829761 | 30.735 | NC(=O)C(=O)C(=O)C=O | NC(=O)C(=O)C(=O)C=O | true | CCC(C)C(C)C(C)C | 129.071 | 25.2724 | -2.1912 | 4 | 1 | |
125,542 | 5.13787 | 1.31421 | 1.06035 | 3.1445 | 78.28 | -0.2285 | -0.0365 | 0.192 | 1,102.9416 | 0.127241 | -396.9735 | -396.966335 | -396.965391 | -397.005249 | 27.085 | CC1=NN2CC=CC2=N1 | Cc1nc2n(n1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cc2ncnn2C1 | 121.143 | 33.793 | 0.61332 | 3 | 0 |
16,100 | 4.69498 | 1.80315 | 1.54608 | 6.0465 | 63.16 | -0.2505 | -0.0029 | 0.2476 | 797.8189 | 0.097484 | -357.647203 | -357.640827 | -357.639883 | -357.677541 | 24.411 | N#CC12CC1NC=N2 | N#CC12CC1NC=N2 | true | CCC12CCCC1C2 | C1=NC2CC2N1 | 107.116 | 28.3767 | -0.34742 | 3 | 1 |
8,157 | 3.82864 | 1.57316 | 1.32731 | 1.5508 | 74.06 | -0.2368 | 0.0758 | 0.3126 | 1,001.7681 | 0.177574 | -349.005371 | -348.997466 | -348.996521 | -349.037212 | 31.414 | CC1CC2CC2(O)C1 | CC1CC2CC2(O)C1 | true | CC1CC2CC2(C)C1 | C1CC2CC2C1 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
53,309 | 2.68705 | 0.80903 | 0.66063 | 2.9513 | 83.35 | -0.2339 | -0.0234 | 0.2104 | 1,690.2301 | 0.144072 | -401.897329 | -401.887091 | -401.886147 | -401.935965 | 34.38 | CC#CC1CN1CC=O | CC#CC1CN1CC=O | true | CCCC1CC1CCC | C1CN1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
115,542 | 2.75683 | 1.0899 | 1.02996 | 2.2768 | 73.27 | -0.2691 | 0.0023 | 0.2714 | 1,266.2473 | 0.145548 | -439.075676 | -439.066071 | -439.065127 | -439.110656 | 34.202 | CCC1OCC1(O)C#N | CCC1OCC1(O)C#N | true | CCC1CCC1(C)CC | C1COC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
127,913 | 6.99188 | 0.87579 | 0.78216 | 3.3858 | 70.35 | -0.2334 | -0.0952 | 0.1382 | 1,378.3882 | 0.099115 | -469.987709 | -469.978936 | -469.977992 | -470.022402 | 29.622 | CN=C1NC(C=O)=NO1 | CN=c1[nH]c(C=O)no1 | false | CCC1CCC(CC)C1 | N=c1[nH]cno1 | 127.103 | 27.7282 | -0.6543 | 4 | 1 |
59,020 | 3.13502 | 1.1079 | 0.9122 | 1.4412 | 83.42 | -0.2384 | 0.0326 | 0.271 | 1,387.8705 | 0.193619 | -404.389812 | -404.3799 | -404.378956 | -404.425384 | 36.19 | CC(C)C1=NCC(C)O1 | CC1CN=C(C(C)C)O1 | false | CC1CCC(C(C)C)C1 | C1=NCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
78,148 | 2.17906 | 1.78978 | 1.05784 | 1.4895 | 72.87 | -0.258 | -0.0201 | 0.2379 | 1,108.0359 | 0.125686 | -434.098691 | -434.090971 | -434.090027 | -434.13091 | 29.459 | CC1C2N1C(=N)NC2=O | CC1C2C(=O)NC(=N)N12 | false | CC1CC(C)C2C(C)C12 | N=C1NC(=O)C2CN12 | 125.131 | 30.9584 | -0.87633 | 2 | 2 |
36,561 | 2.66293 | 0.8664 | 0.68351 | 3.7209 | 81.23 | -0.2775 | 0.011 | 0.2885 | 1,564.8564 | 0.121243 | -363.555803 | -363.546036 | -363.545092 | -363.591144 | 34.724 | C#CC(CCC#N)C#C | C#CC(C#C)CCC#N | false | CCCCC(CC)CC | 117.151 | 36.003 | 1.17278 | 1 | 0 | |
38,720 | 2.54313 | 2.02999 | 1.5827 | 2.3099 | 77.24 | -0.2314 | 0.0775 | 0.3088 | 926.5246 | 0.175016 | -403.106694 | -403.09994 | -403.098996 | -403.137321 | 28.877 | C1C2NC22CC1COC2 | C1OCC23CC1CC2N3 | false | C1CC2CC3CC3(C1)C2 | C1OCC23CC1CC2N3 | 125.171 | 33.1977 | 0.1372 | 2 | 1 |
61,837 | 3.23472 | 0.79791 | 0.7292 | 3.6427 | 80.12 | -0.2404 | -0.0183 | 0.222 | 1,615.781 | 0.179314 | -424.220807 | -424.210244 | -424.2093 | -424.257628 | 37.36 | CC1CC1C(O)CC=O | CC1CC1C(O)CC=O | true | CCCC(C)C1CC1C | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
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