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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
92,452 | 2.26552 | 1.77072 | 1.45497 | 1.4847 | 76.39 | -0.2413 | 0.0766 | 0.3179 | 1,028.4138 | 0.185027 | -424.242424 | -424.234544 | -424.2336 | -424.274267 | 32.308 | CC1OC2CCC1C2O | CC1OC2CCC1C2O | true | CC1CC2CCC1C2C | C1CC2CC1CO2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
28,366 | 3.1829 | 1.40235 | 0.98526 | 1.525 | 81.58 | -0.2264 | -0.045 | 0.1814 | 1,186.8029 | 0.135971 | -418.064961 | -418.05643 | -418.055485 | -418.09812 | 31.468 | CC1=NC=C(C)C(=N)O1 | Cc1ncc(C)c(=N)o1 | false | CC1CCC(C)C(C)C1 | N=c1ccnco1 | 124.143 | 31.8317 | 0.77091 | 3 | 1 |
83,839 | 2.04866 | 1.80995 | 1.26796 | 3.2138 | 75.18 | -0.2296 | -0.0211 | 0.2085 | 1,066.2362 | 0.16011 | -423.030901 | -423.022733 | -423.021789 | -423.06368 | 31.363 | CC1C2COCC(=O)C12 | CC1C2COCC(=O)C12 | true | CC1CCCC2C(C)C12 | O=C1COCC2CC12 | 126.155 | 31.97 | 0.4678 | 2 | 0 |
22,513 | 2.47229 | 1.22732 | 1.11157 | 4.1627 | 70.07 | -0.2755 | -0.0295 | 0.246 | 1,154.4597 | 0.110024 | -453.886462 | -453.877486 | -453.876541 | -453.92034 | 32.027 | CC1(OCC1=NO)C#N | CC1(C#N)OCC1=NO | false | CCC1CCC1(C)CC | N=C1COC1 | 126.115 | 29.1915 | 0.12908 | 4 | 1 |
28,124 | 5.23763 | 1.26433 | 1.02213 | 2.3962 | 76.22 | -0.1699 | 0.0251 | 0.1951 | 1,095.5213 | 0.115687 | -416.839039 | -416.831763 | -416.830819 | -416.8705 | 28.471 | NC1=CC2=C(N1)C=CO2 | Nc1cc2occc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2occc2[nH]1 | 122.127 | 34.9771 | 1.3431 | 2 | 2 |
106,496 | 2.47017 | 1.50805 | 1.15135 | 1.5115 | 84.51 | -0.2379 | 0.0859 | 0.3238 | 1,193.1696 | 0.206306 | -388.287526 | -388.278598 | -388.277654 | -388.320763 | 35.248 | CCC12CC(CC1C)O2 | CCC12CC(CC1C)O2 | true | CCC12CC(CC1C)C2 | C1CC2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
90,805 | 3.18623 | 1.81272 | 1.4573 | 0.2191 | 77.28 | -0.213 | 0.0567 | 0.2697 | 950.0148 | 0.16126 | -381.979729 | -381.97273 | -381.971786 | -382.011147 | 28.844 | CC1CN2C3C2C2C3N12 | CC1CN2C3C2C2C3N12 | true | CC1CC2C3C2C2C1C32 | C1CN2C3C4C(C32)N14 | 122.171 | 33.159 | -0.4923 | 2 | 0 |
33,577 | 2.2651 | 1.49067 | 1.18646 | 4.8842 | 75.95 | -0.3266 | -0.0084 | 0.3182 | 1,101.6414 | 0.137546 | -380.911398 | -380.902862 | -380.901918 | -380.945281 | 30.847 | N#CC1(CCCC1)C#N | N#CC1(C#N)CCCC1 | false | CCC1(CC)CCCC1 | C1CCCC1 | 120.155 | 32.127 | 1.59396 | 2 | 0 |
102,105 | 2.18467 | 1.10083 | 0.85653 | 1.2573 | 79.77 | -0.2488 | -0.0286 | 0.2201 | 1,445.9319 | 0.178939 | -424.221744 | -424.21113 | -424.210185 | -424.258945 | 36.942 | CCC(C=O)C1OC1C | CCC(C=O)C1OC1C | true | CCC(CC)C1CC1C | C1CO1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
24,140 | 5.3715 | 0.97375 | 0.86468 | 3.2013 | 74.51 | -0.1994 | 0.0448 | 0.2442 | 1,317.638 | 0.137441 | -418.013682 | -418.005837 | -418.004893 | -418.046963 | 29.506 | C1CC1OC1=CN=CN1 | c1ncc(OC2CC2)[nH]1 | false | C1CCC(CC2CC2)C1 | c1ncc(OC2CC2)[nH]1 | 124.143 | 32.2377 | 0.9509 | 2 | 1 |
39,207 | 2.89616 | 1.79349 | 1.28777 | 1.7625 | 79.11 | -0.2442 | 0.0202 | 0.2645 | 1,005.9655 | 0.161721 | -385.897406 | -385.890354 | -385.889409 | -385.928882 | 28.776 | C1CC2C=CCC22OC12 | C1=CC2CCC3OC23C1 | false | C1CC2CCC3CC23C1 | C1=CC2CCC3OC23C1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
88,881 | 3.44022 | 1.2118 | 1.03155 | 2.7744 | 71.62 | -0.2307 | 0.0783 | 0.309 | 1,190.9627 | 0.15988 | -460.139362 | -460.130981 | -460.130037 | -460.173213 | 31.321 | OC1CC1C1OCCO1 | OC1CC1C1OCCO1 | true | CC1CC1C1CCCC1 | C1COC(C2CC2)O1 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
98,648 | 4.78909 | 0.9112 | 0.78768 | 2.1179 | 67.91 | -0.2592 | -0.0393 | 0.2199 | 1,390.4206 | 0.122537 | -475.055711 | -475.046705 | -475.045761 | -475.090443 | 30.936 | COC(=O)N1CC(=O)C1 | COC(=O)N1CC(=O)C1 | true | CCC(C)C1CC(C)C1 | O=C1CNC1 | 129.115 | 28.985 | -0.3625 | 3 | 0 |
83,218 | 2.7507 | 1.48204 | 1.27075 | 5.4001 | 71.8 | -0.2447 | 0.0185 | 0.2632 | 1,030.1395 | 0.138505 | -417.997573 | -417.989996 | -417.989052 | -418.029679 | 29.508 | OC1C2CNC(C#N)C12 | N#CC1NCC2C(O)C12 | false | CCC1CCC2C(C)C12 | C1NCC2CC12 | 124.143 | 30.3905 | -0.91132 | 3 | 2 |
4,568 | 5.7343 | 1.52051 | 1.21995 | 2.0337 | 74.17 | -0.2398 | -0.0329 | 0.2069 | 991.6866 | 0.131169 | -342.855663 | -342.847735 | -342.846791 | -342.891086 | 27.435 | CC1=CN=C(C)N=C1 | Cc1cnc(C)nc1 | false | CC1CCC(C)CC1 | c1cncnc1 | 108.144 | 31.506 | 1.09344 | 2 | 0 |
93,797 | 2.83554 | 1.25988 | 0.92759 | 2.9632 | 83.49 | -0.2175 | -0.0126 | 0.2048 | 1,320.9028 | 0.19445 | -404.375571 | -404.366305 | -404.365361 | -404.409374 | 35.192 | CC1CCN(C)CC1=O | CC1CCN(C)CC1=O | true | CC1CCC(C)C(C)C1 | O=C1CCCNC1 | 127.187 | 36.285 | 0.5271 | 2 | 0 |
21,991 | 3.8188 | 1.11681 | 0.8659 | 4.3549 | 82.17 | -0.1658 | 0.0036 | 0.1694 | 1,265.5883 | 0.126258 | -434.058691 | -434.050463 | -434.049519 | -434.091064 | 32.015 | NC1=CC(C=CN1)=NO | Nc1cc(=NO)cc[nH]1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]cc1 | 125.131 | 32.5546 | -0.1132 | 3 | 3 |
26,306 | 3.55205 | 1.06175 | 0.97855 | 3.7197 | 63.27 | -0.2486 | 0.0023 | 0.251 | 1,219.0788 | 0.111481 | -494.946825 | -494.938505 | -494.937561 | -494.980335 | 30.141 | CC(O)C1=COC(=O)O1 | CC(O)c1coc(=O)o1 | false | CC1CCC(C(C)C)C1 | O=c1occo1 | 130.099 | 27.8778 | 0.2861 | 4 | 1 |
103,818 | 2.71771 | 1.17518 | 0.95817 | 4.6512 | 76.8 | -0.2318 | 0.0313 | 0.2631 | 1,294.4037 | 0.169238 | -440.301061 | -440.291114 | -440.29017 | -440.335918 | 36.771 | COC1(C)CC1C(N)=O | COC1(C)CC1C(N)=O | true | CCC1(C)CC1C(C)C | C1CC1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
42,102 | 3.60782 | 1.19342 | 1.13921 | 1.2724 | 77.5 | -0.2453 | 0.0826 | 0.3279 | 1,176.6657 | 0.184952 | -424.244803 | -424.236774 | -424.23583 | -424.278371 | 30.951 | C1CCC2(C1)COCO2 | C1CCC2(C1)COCO2 | true | C1CCC2(C1)CCCC2 | C1CCC2(C1)COCO2 | 128.171 | 33.103 | 1.3035 | 2 | 0 |
92,668 | 3.21089 | 1.24243 | 0.93975 | 3.3376 | 85.23 | -0.2403 | -0.0549 | 0.1854 | 1,236.716 | 0.134695 | -384.704483 | -384.695758 | -384.694814 | -384.738185 | 32.444 | CC1CC=C(C#C)C1=O | C#CC1=CCC(C)C1=O | false | CCC1CCC(C)C1C | O=C1C=CCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
59,999 | 2.43559 | 1.05695 | 0.85581 | 1.3622 | 86.28 | -0.226 | 0.0707 | 0.2968 | 1,487.1054 | 0.215461 | -405.522733 | -405.512093 | -405.511149 | -405.558149 | 39.856 | CC(O)CC(C)N1CC1 | CC(O)CC(C)N1CC1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
43,048 | 2.47137 | 2.21493 | 1.6313 | 3.0759 | 70.57 | -0.2369 | -0.0109 | 0.226 | 869.6711 | 0.139138 | -421.832721 | -421.826454 | -421.825509 | -421.863216 | 26.007 | O=C1C2CC3C2OCC13 | O=C1C2COC3C1CC23 | false | CC1C2CC3C1CCC23 | O=C1C2COC3C1CC23 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
98,263 | 2.67512 | 0.93691 | 0.81992 | 2.3038 | 89.3 | -0.2367 | -0.0064 | 0.2304 | 1,592.8132 | 0.225392 | -389.530322 | -389.518538 | -389.517593 | -389.567945 | 42.289 | CCC(=O)C(C)C(C)C | CCC(=O)C(C)C(C)C | true | CCC(C)C(C)C(C)C | 128.215 | 39.3 | 2.2576 | 1 | 0 | |
111,870 | 2.5466 | 1.28364 | 1.17553 | 1.2603 | 85.02 | -0.2416 | 0.0785 | 0.3201 | 1,227.9115 | 0.208087 | -388.287414 | -388.278678 | -388.277734 | -388.32079 | 34.08 | CCC1C2CCOCC12 | CCC1C2CCOCC12 | true | CCC1C2CCCCC12 | C1CC2CC2CO1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
97,561 | 3.11229 | 0.72159 | 0.63412 | 1.6615 | 74.39 | -0.257 | -0.0365 | 0.2205 | 1,739.9431 | 0.131843 | -458.939244 | -458.928544 | -458.9276 | -458.9778 | 35.964 | CC(=O)C(O)C#CCO | CC(=O)C(O)C#CCO | true | CCCCC(C)C(C)C | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
21,925 | 5.28062 | 1.602 | 1.23861 | 3.084 | 61.33 | -0.2354 | -0.0699 | 0.1656 | 901.6491 | 0.096616 | -394.778287 | -394.771343 | -394.770398 | -394.810342 | 24.302 | OCC1=CN=CN=N1 | OCc1cncnn1 | false | CCC1CCCCC1 | c1cnncn1 | 111.104 | 25.7498 | -0.6361 | 4 | 1 |
63,942 | 2.39394 | 1.59868 | 1.41461 | 1.8312 | 70.45 | -0.2456 | 0.0494 | 0.2949 | 1,023.514 | 0.156813 | -460.125473 | -460.116428 | -460.115484 | -460.159036 | 34.685 | CC1(O)CC2OCC12O | CC1(O)CC2OCC21O | false | CC1(C)CC2CCC21C | C1CC2OCC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
12,761 | 3.23312 | 1.64719 | 1.34904 | 3.01 | 72.53 | -0.2358 | -0.0222 | 0.2136 | 973.2992 | 0.152855 | -347.788145 | -347.78017 | -347.779226 | -347.820795 | 29.675 | CC12CC1CC2C=O | CC12CC1CC2C=O | true | CCC1CC2CC12C | C1CC2CC12 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
22,451 | 1.98243 | 1.19767 | 1.08203 | 0.8164 | 79.64 | -0.2454 | -0.0383 | 0.2072 | 1,274.4979 | 0.143124 | -438.999261 | -438.988714 | -438.987769 | -439.035207 | 37.263 | COC(C)C(=NO)C#C | C#CC(=NO)C(C)OC | false | CCC(C)C(CC)CC | 127.143 | 34.5255 | 0.4847 | 3 | 1 | |
107,208 | 3.77084 | 1.24551 | 1.11619 | 0.8533 | 81.37 | -0.2405 | 0.0838 | 0.3243 | 1,174.0495 | 0.18333 | -387.05837 | -387.050203 | -387.049259 | -387.090795 | 32.686 | COC12CC1C1CC1C2 | COC12CC3CC3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2C2CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
4,540 | 3.87323 | 1.63812 | 1.17311 | 1.6297 | 76.74 | -0.1777 | 0.0578 | 0.2355 | 1,040.3809 | 0.154315 | -344.021154 | -344.012357 | -344.011412 | -344.054271 | 31.865 | CN1C=C(C)C=C1N | Cc1cc(N)n(C)c1 | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 110.16 | 34.5624 | 0.91572 | 2 | 1 |
77,393 | 2.1639 | 1.97049 | 1.25517 | 1.6177 | 86.81 | -0.222 | 0.0848 | 0.3068 | 1,106.143 | 0.192847 | -367.137449 | -367.128404 | -367.12746 | -367.17028 | 35.511 | CC1C2(C)C3CN2C13C | CC1C2(C)C3CN2C13C | true | CC1C2(C)C3CC2C13C | C1C2C3CN2C13 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
116,863 | 3.84783 | 0.56325 | 0.55056 | 1.8746 | 92.5 | -0.2462 | 0.0476 | 0.2938 | 2,184.9129 | 0.201849 | -388.278892 | -388.267115 | -388.266171 | -388.316982 | 42.025 | CCCC#CC(C)(C)O | CCCC#CC(C)(C)O | true | CCCCCC(C)(C)C | 126.199 | 38.9818 | 1.5608 | 1 | 1 | |
75,335 | 2.67827 | 1.70831 | 1.1273 | 3.8756 | 78.94 | -0.2418 | -0.034 | 0.2078 | 1,086.654 | 0.148671 | -401.96747 | -401.959414 | -401.95847 | -402.000156 | 30.585 | CC1=CCC2CN2C1=O | CC1=CCC2CN2C1=O | true | CC1CCC2CC2C1C | O=C1C=CCC2CN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
41,142 | 3.27674 | 1.63041 | 1.31198 | 1.8758 | 80.24 | -0.2336 | 0.0111 | 0.2447 | 1,002.5626 | 0.161621 | -385.866593 | -385.859643 | -385.858699 | -385.897836 | 28.413 | C1OC2CC3CC=CC123 | C1=CC23COC2CC3C1 | false | C1CC2CC3CCC23C1 | C1=CC23COC2CC3C1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
121,054 | 3.55591 | 0.97183 | 0.85577 | 5.0013 | 65.68 | -0.2875 | 0.0413 | 0.3289 | 1,374.4991 | 0.13563 | -496.153103 | -496.14447 | -496.143526 | -496.187759 | 30.216 | CCOC1COC(=O)O1 | CCOC1COC(=O)O1 | true | CCCC1CCC(C)C1 | O=C1OCCO1 | 132.115 | 27.847 | 0.5158 | 4 | 0 |
89,638 | 4.82436 | 1.01704 | 0.97089 | 2.1032 | 76.06 | -0.2486 | 0.0619 | 0.3105 | 1,279.7546 | 0.157981 | -422.966245 | -422.957805 | -422.956861 | -422.999554 | 31.842 | CC1CC2(OC12)C1CO1 | CC1CC2(C3CO3)OC12 | false | CC1CC2(C3CC3)CC12 | C1OC1C12CCC1O2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
40,607 | 3.95221 | 1.21805 | 1.16777 | 1.6009 | 76.22 | -0.2164 | 0.048 | 0.2644 | 1,118.1632 | 0.146802 | -401.817445 | -401.809974 | -401.80903 | -401.85008 | 29.624 | C1CC1N1C2C3OC3C12 | C1CC1N1C2C3OC3C21 | false | C1CC1C1C2C3CC3C12 | C1CC1N1C2C3OC3C21 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
88,526 | 3.16196 | 1.20107 | 1.0803 | 0.2245 | 90.3 | -0.2574 | 0.0885 | 0.3459 | 1,252.2362 | 0.207021 | -351.09642 | -351.087918 | -351.086974 | -351.130023 | 33.875 | CC1CC1C12CC(C1)C2 | CC1CC1C12CC(C1)C2 | true | CC1CC1C12CC(C1)C2 | C1CC1C12CC(C1)C2 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
51,764 | 2.60797 | 1.18546 | 0.91527 | 1.7713 | 67.12 | -0.2748 | -0.0147 | 0.2601 | 1,231.5084 | 0.112631 | -453.952278 | -453.943769 | -453.942824 | -453.986812 | 29.46 | O=CNC1COC1C#N | N#CC1OCC1NC=O | false | CCCC1CCC1CC | C1COC1 | 126.115 | 28.3407 | -0.97662 | 3 | 1 |
82,223 | 2.32923 | 1.99784 | 1.44169 | 1.5484 | 79.9 | -0.2359 | 0.0781 | 0.314 | 999.8788 | 0.185393 | -387.067726 | -387.060367 | -387.059423 | -387.099004 | 30.883 | CC1C2CC2C2CC1O2 | CC1C2CC(O2)C2CC12 | false | CC1C2CC(C2)C2CC12 | C1C2CC(O2)C2CC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
113,440 | 3.45042 | 0.9119 | 0.83303 | 1.7264 | 86.65 | -0.2525 | 0.0767 | 0.3293 | 1,530.3665 | 0.204057 | -388.27604 | -388.266181 | -388.265237 | -388.311227 | 36.974 | CCC1OC11CC(C)C1 | CCC1OC12CC(C)C2 | false | CCC1CC12CC(C)C2 | C1CC2(C1)CO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
114,457 | 4.63294 | 1.16637 | 1.09769 | 2.5621 | 74.73 | -0.2427 | 0.0925 | 0.3353 | 1,142.9685 | 0.161282 | -422.976803 | -422.969575 | -422.968631 | -423.008564 | 29.148 | OCC1OC2C3CC2C13 | OCC1OC2C3CC2C13 | true | CCC1CC2C3CC2C13 | C1OC2C3CC2C13 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
70,378 | 2.34097 | 1.50823 | 1.31128 | 0.4845 | 88.33 | -0.2441 | 0.0554 | 0.2995 | 1,119.8779 | 0.180443 | -349.901686 | -349.892302 | -349.891357 | -349.934909 | 36.876 | CC12CC1CC2(C)C#C | C#CC1(C)CC2CC21C | false | CCC1(C)CC2CC21C | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
97,967 | 2.82348 | 0.63407 | 0.60349 | 1.217 | 84.3 | -0.2579 | 0.0297 | 0.2876 | 1,970.965 | 0.178931 | -424.184953 | -424.17361 | -424.172666 | -424.223768 | 39.113 | CC(C)OCC#CCO | CC(C)OCC#CCO | true | CCCCCCC(C)C | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
117,739 | 2.03172 | 1.28569 | 1.0468 | 1.7816 | 73.06 | -0.2632 | -0.0537 | 0.2095 | 1,242.7741 | 0.143801 | -439.091611 | -439.081004 | -439.08006 | -439.128366 | 35.802 | COCC(C)(C=O)C#N | COCC(C)(C#N)C=O | false | CCCC(C)(CC)CC | 127.143 | 31.66 | 0.36158 | 3 | 0 | |
17,313 | 2.68688 | 2.39504 | 1.68705 | 1.691 | 75.07 | -0.2002 | 0.0767 | 0.277 | 870.8468 | 0.164754 | -327.837231 | -327.829259 | -327.828315 | -327.869621 | 30.615 | CC1C2C3NC3C12C | CC1C2C3NC3C12C | true | CC1C2C3CC3C12C | C1C2C1C1NC21 | 109.172 | 31.4727 | 0.6126 | 1 | 1 |
80,739 | 3.78673 | 1.06126 | 1.04507 | 3.1898 | 79.67 | -0.2364 | 0.0299 | 0.2663 | 1,215.8401 | 0.160659 | -382.066286 | -382.057745 | -382.0568 | -382.100005 | 31.556 | CN1C2CC(CC12)C#N | CN1C2CC(C#N)CC21 | false | CCC1CC2C(C)C2C1 | C1CC2NC2C1 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
63,647 | 3.40009 | 0.91299 | 0.86233 | 3.0106 | 79.11 | -0.2416 | 0.0697 | 0.3114 | 1,430.8135 | 0.18094 | -424.186081 | -424.176512 | -424.175568 | -424.221195 | 35.367 | CC1(O)CC1C1COC1 | CC1(O)CC1C1COC1 | true | CC1(C)CC1C1CCC1 | C1CC1C1COC1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
49,767 | 2.20374 | 1.68107 | 1.1047 | 1.86 | 78.16 | -0.2391 | -0.03 | 0.2091 | 1,109.6567 | 0.147949 | -401.938499 | -401.930374 | -401.92943 | -401.971962 | 30.529 | O=CC1C=CCC11CN1 | O=CC1C=CCC12CN2 | false | CCC1CCCC12CC2 | C1=CCC2(C1)CN2 | 123.155 | 34.0447 | 0.1034 | 2 | 1 |
86,992 | 3.40608 | 0.91664 | 0.77458 | 3.9332 | 72.45 | -0.265 | 0.0078 | 0.2728 | 1,438.0761 | 0.146296 | -439.065666 | -439.056499 | -439.055555 | -439.100864 | 33.084 | OC1CC(C1)OCC#N | N#CCOC1CC(O)C1 | false | CCCCC1CC(C)C1 | C1CCC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
78,151 | 2.34836 | 1.80686 | 1.32509 | 2.1349 | 66.06 | -0.267 | -0.0332 | 0.2338 | 971.0997 | 0.113821 | -454.000228 | -453.992742 | -453.991798 | -454.032272 | 28.223 | CC1C2N1C(=O)NC2=O | CC1C2C(=O)NC(=O)N12 | false | CC1CC(C)C2C(C)C12 | O=C1NC(=O)N2CC12 | 126.115 | 28.6277 | -0.6911 | 2 | 1 |
43,777 | 4.79057 | 1.07985 | 1.00748 | 3.3477 | 66.08 | -0.2761 | -0.0045 | 0.2716 | 1,152.308 | 0.111866 | -457.731215 | -457.723777 | -457.722832 | -457.763695 | 27.757 | O=C1OC2(CC12)C1CO1 | O=C1OC2(C3CO3)CC12 | false | CC1CC2(C3CC3)CC12 | O=C1OC2(C3CO3)CC12 | 126.111 | 26.67 | -0.2993 | 3 | 0 |
73,122 | 2.34487 | 1.79491 | 1.57587 | 1.7654 | 80.54 | -0.2516 | 0.0891 | 0.3407 | 1,000.2309 | 0.183979 | -387.081969 | -387.074219 | -387.073275 | -387.113654 | 31.722 | CC12CCC1CC1OC21 | CC12CCC1CC1OC12 | false | CC12CCC1CC1CC12 | C1CC2C1CC1OC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
59,886 | 2.81559 | 1.03097 | 0.89918 | 1.9929 | 73 | -0.2665 | -0.004 | 0.2624 | 1,383.8329 | 0.156485 | -460.179114 | -460.169302 | -460.168358 | -460.214809 | 34.625 | CC(C)OC(=O)C1CO1 | CC(C)OC(=O)C1CO1 | true | CC(C)CC(C)C1CC1 | C1CO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
20,643 | 3.90945 | 1.86008 | 1.27029 | 3.6041 | 67.37 | -0.2369 | -0.0572 | 0.1797 | 905.5127 | 0.109107 | -378.770489 | -378.763636 | -378.762692 | -378.801639 | 25.406 | CC1=CC(=O)NN=C1 | Cc1cn[nH]c(=O)c1 | false | CC1CCCC(C)C1 | O=c1cccn[nH]1 | 110.116 | 29.5947 | 0.07832 | 2 | 1 |
110,824 | 3.24373 | 1.10212 | 0.98932 | 0.3243 | 82.31 | -0.2263 | 0.0699 | 0.2962 | 1,303.9998 | 0.193056 | -404.296138 | -404.286569 | -404.285625 | -404.330003 | 36.871 | CC1(C)CC2C(CO)N12 | CC1(C)CC2C(CO)N21 | false | CCC1C2CC(C)(C)C12 | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
90,932 | 2.94261 | 1.41633 | 1.40041 | 1.7956 | 81.23 | -0.2205 | 0.0822 | 0.3027 | 1,085.2692 | 0.183336 | -387.069866 | -387.06171 | -387.060766 | -387.102081 | 32.529 | CC1CC2C3OC1C23C | CC1CC2C3OC1C23C | true | CC1CC2C3CC1C23C | C1CC2C3OC1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
4,425 | 4.15642 | 2.03038 | 1.36405 | 3.2243 | 60.05 | -0.2345 | -0.0423 | 0.1922 | 814.8301 | 0.087606 | -410.900176 | -410.894074 | -410.89313 | -410.930527 | 23.053 | OC1=NC=NC(=N)N1 | N=c1ncnc(O)[nH]1 | false | CC1CCCC(C)C1 | N=c1ncnc[nH]1 | 112.092 | 23.9022 | -1.01023 | 4 | 3 |
98,981 | 4.92504 | 0.7389 | 0.65031 | 4.8444 | 76.19 | -0.2419 | 0.0057 | 0.2477 | 1,739.2895 | 0.157191 | -456.383663 | -456.373111 | -456.372167 | -456.421108 | 36.081 | CCC(=O)NC(=N)OC | CCC(=O)NC(=N)OC | true | CCC(C)CC(C)CC | 130.147 | 33.1694 | 0.09377 | 3 | 2 | |
55,872 | 3.19772 | 0.90359 | 0.75176 | 1.8759 | 77.12 | -0.2554 | -0.0204 | 0.235 | 1,489.5412 | 0.145463 | -401.97678 | -401.967114 | -401.96617 | -402.01308 | 33.792 | CC(=O)CC1CC1C#N | CC(=O)CC1CC1C#N | true | CCC1CC1CC(C)C | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
96,192 | 2.2404 | 1.87584 | 1.17685 | 1.5713 | 70.64 | -0.2393 | 0.0575 | 0.2968 | 1,059.1796 | 0.161127 | -460.132579 | -460.124728 | -460.123784 | -460.164905 | 30.369 | OC1COCC2COC12 | OC1COCC2COC12 | true | CC1CCCC2CCC12 | C1CC2OCC2CO1 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
52,085 | 3.07446 | 1.08539 | 0.89862 | 5.7342 | 64.12 | -0.2754 | -0.0566 | 0.2188 | 1,256.9884 | 0.109217 | -494.897351 | -494.888428 | -494.887484 | -494.932087 | 30.512 | O=COCC1(CO1)C=O | O=COCC1(C=O)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 130.099 | 26.763 | -0.8727 | 4 | 0 |
32,522 | 1.93579 | 1.61466 | 0.94111 | 2.3592 | 82.91 | -0.1878 | 0.0541 | 0.242 | 1,291.4121 | 0.171071 | -403.177695 | -403.168164 | -403.16722 | -403.212173 | 35.102 | CCC1=CNC=C1OC | CCc1c[nH]cc1OC | false | CCC1CCCC1CC | c1cc[nH]c1 | 125.171 | 36.7227 | 1.5857 | 1 | 1 |
40,767 | 2.8002 | 1.3285 | 1.08343 | 1.1155 | 86.64 | -0.2234 | 0.0884 | 0.3118 | 1,217.7076 | 0.194748 | -367.151162 | -367.142557 | -367.141613 | -367.184604 | 33.681 | C1CN1C1CCC11CC1 | C1CC2(CC2)C1N1CC1 | false | C1CC1C1CCC12CC2 | C1CC2(CC2)C1N1CC1 | 123.199 | 36.262 | 1.2446 | 1 | 0 |
127,554 | 4.26601 | 1.10943 | 0.88547 | 4.2369 | 70.15 | -0.2535 | -0.029 | 0.2245 | 1,244.5026 | 0.113954 | -450.171901 | -450.163205 | -450.16226 | -450.206614 | 29.877 | CN1N=CC(=N1)C(N)=O | Cn1ncc(C(N)=O)n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]n1 | 126.119 | 29.5209 | -1.086 | 4 | 1 |
110,221 | 2.11662 | 1.37472 | 1.26524 | 1.545 | 79.6 | -0.2288 | 0.0687 | 0.2975 | 1,187.9261 | 0.180029 | -424.186442 | -424.176449 | -424.175504 | -424.221001 | 36.75 | COC1C2(C)CCC12O | COC1C2(C)CCC12O | true | CCC1C2(C)CCC12C | C1CC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
46,572 | 3.23746 | 1.72961 | 1.3723 | 4.0785 | 69.03 | -0.2376 | 0.0235 | 0.2611 | 929.905 | 0.126029 | -437.833404 | -437.826761 | -437.825817 | -437.864245 | 27.016 | O=C1NCC23CC(O2)C13 | O=C1NCC23CC(O2)C13 | true | CC1CCC23CC(C2)C13 | O=C1NCC23CC(O2)C13 | 125.127 | 28.7207 | -0.7263 | 2 | 1 |
20,990 | 3.46801 | 2.16202 | 1.35448 | 5.7322 | 59.21 | -0.2478 | 0.0016 | 0.2494 | 861.802 | 0.10698 | -415.893213 | -415.885614 | -415.88467 | -415.9252 | 26.68 | CN1C(=O)ON=C1C | Cc1noc(=O)n1C | false | CC1CCC(C)C1C | O=c1[nH]cno1 | 114.104 | 26.481 | -0.31828 | 4 | 0 |
65,065 | 2.32207 | 1.57834 | 1.22139 | 1.2064 | 74.22 | -0.2549 | 0.0167 | 0.2716 | 1,073.578 | 0.132634 | -421.746295 | -421.737366 | -421.736421 | -421.779724 | 34.11 | OC1(CC1)C1(CO1)C#C | C#CC1(C2(O)CC2)CO1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CO1 | 124.139 | 31.6998 | -0.0865 | 2 | 1 |
131 | 29.05433 | 2.28555 | 2.17705 | 2.7959 | 40.04 | -0.2577 | -0.0282 | 0.2295 | 546.3932 | 0.088447 | -268.27324 | -268.267033 | -268.266088 | -268.30312 | 19.186 | COCC=O | COCC=O | true | CCCCC | 74.079 | 17.94 | -0.1683 | 2 | 0 | |
105,332 | 2.39824 | 1.58365 | 1.18322 | 5.0948 | 72.22 | -0.2494 | 0.011 | 0.2604 | 1,078.7587 | 0.13584 | -417.958971 | -417.950519 | -417.949575 | -417.991969 | 31.772 | NCC1(OC2CC12)C#N | N#CC1(CN)OC2CC21 | false | CCC1(CC)CC2CC21 | C1OC2CC12 | 124.143 | 30.3784 | -0.37382 | 3 | 1 |
48,483 | 2.06685 | 1.61793 | 1.20404 | 1.9107 | 75.2 | -0.246 | -0.0382 | 0.2078 | 1,096.3945 | 0.134121 | -421.800886 | -421.792067 | -421.791122 | -421.835236 | 32.1 | O=CC1(CCCO1)C#C | C#CC1(C=O)CCCO1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
128,234 | 2.65494 | 1.31347 | 0.89265 | 1.5305 | 76.35 | -0.1771 | 0.0411 | 0.2182 | 1,299.7035 | 0.148221 | -435.26492 | -435.255396 | -435.254452 | -435.299644 | 33.6 | CNC1=CNN=C1OC | CNc1c[nH]nc1OC | false | CCC1CCCC1CC | c1cn[nH]c1 | 127.147 | 34.6864 | 0.46 | 3 | 2 |
121,555 | 6.31214 | 0.42149 | 0.41974 | 4.4184 | 82.08 | -0.2677 | 0.0208 | 0.2884 | 2,518.4658 | 0.145527 | -401.928397 | -401.91776 | -401.916816 | -401.967405 | 35.538 | OCCCC#CCC#N | N#CCC#CCCCO | false | CCCCCCCCC | 123.155 | 34.3258 | 0.67598 | 2 | 1 | |
132,399 | 1.96128 | 1.75363 | 0.92582 | 0.5671 | 60.1 | -0.248 | -0.0204 | 0.2276 | 1,095.5569 | 0.077473 | -521.9499 | -521.943189 | -521.942245 | -521.98121 | 25.929 | OC1=CC(F)=CC(F)=N1 | Oc1cc(F)cc(F)n1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 131.081 | 25.8178 | 1.0654 | 2 | 1 |
114,427 | 3.61297 | 1.20493 | 1.08144 | 0.2285 | 87.88 | -0.2482 | 0.0859 | 0.3342 | 1,236.694 | 0.208476 | -351.144073 | -351.136077 | -351.135132 | -351.176412 | 32.699 | CCC1CC2C3CC1C23 | CCC1CC2C3CC1C23 | true | CCC1CC2C3CC1C23 | C1CC2C3CC1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
31,406 | 2.94086 | 1.32964 | 0.92601 | 5.6224 | 74.44 | -0.2589 | -0.0678 | 0.191 | 1,220.8933 | 0.124109 | -437.950447 | -437.942282 | -437.941338 | -437.983972 | 29.691 | CCC1=NC(=O)OC=C1 | CCc1ccoc(=O)n1 | false | CCC1CCCC(C)C1 | O=c1nccco1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
44,323 | 3.68513 | 1.86277 | 1.45432 | 2.6402 | 64.56 | -0.2396 | -0.0069 | 0.2327 | 848.0988 | 0.102637 | -436.583834 | -436.578102 | -436.577157 | -436.613828 | 23.634 | O=C1OC2C3N4CC13C24 | O=C1OC2C3N4CC13C24 | true | CC1CC2C3C4CC13C24 | O=C1OC2C3N4CC13C24 | 123.111 | 26.595 | -1.0218 | 3 | 0 |
75,505 | 2.67547 | 1.57048 | 1.08009 | 1.6108 | 80.85 | -0.2285 | 0.0285 | 0.257 | 1,155.2186 | 0.171856 | -403.148686 | -403.140393 | -403.139449 | -403.181401 | 32.292 | CC1=NCCC2CC2O1 | CC1=NCCC2CC2O1 | true | CC1CCCC2CC2C1 | C1=NCCC2CC2O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
93,210 | 2.75875 | 1.38068 | 0.96652 | 0.9914 | 79.83 | -0.2276 | -0.0559 | 0.1717 | 1,224.4359 | 0.160151 | -419.25807 | -419.24933 | -419.248386 | -419.2912 | 33.774 | CC1CCC(=O)C(N)=N1 | CC1CCC(=O)C(N)=N1 | true | CC1CCC(C)C(C)C1 | O=C1C=NCCC1 | 126.159 | 35.3254 | 0.095 | 3 | 1 |
18,306 | 3.7196 | 2.28032 | 1.61381 | 4.5455 | 63.52 | -0.2346 | -0.0582 | 0.1764 | 770.5043 | 0.108873 | -382.543557 | -382.537414 | -382.53647 | -382.573977 | 23.259 | O=C1C=CC2COC12 | O=C1C=CC2COC12 | true | CC1CCC2CCC12 | O=C1C=CC2COC12 | 110.112 | 27.377 | 0.1403 | 2 | 0 |
10,818 | 4.95177 | 1.49649 | 1.19272 | 5.452 | 75.03 | -0.209 | -0.0256 | 0.1834 | 995.7891 | 0.143798 | -363.899792 | -363.89227 | -363.891326 | -363.931566 | 28.044 | CN1CCC(=O)C=C1 | CN1C=CC(=O)CC1 | false | CC1CCC(C)CC1 | O=C1C=CNCC1 | 111.144 | 31.394 | 0.4047 | 2 | 0 |
117,424 | 5.62209 | 0.59549 | 0.54569 | 2.0048 | 79.35 | -0.2619 | 0.0127 | 0.2746 | 2,001.82 | 0.155672 | -423.037344 | -423.026691 | -423.025747 | -423.07525 | 36.451 | CCOC(=O)CCC#C | C#CCCC(=O)OCC | false | CCCCC(C)CCC | 126.155 | 34.7 | 0.9629 | 2 | 0 | |
39,440 | 2.47245 | 2.00224 | 1.36386 | 1.8715 | 74.51 | -0.249 | 0.0807 | 0.3297 | 978.4568 | 0.161459 | -422.996682 | -422.989567 | -422.988623 | -423.027968 | 29.106 | C1C2OCOC3CCC123 | C1OC2CCC23CC3O1 | false | C1CC2CCC23CC3C1 | C1OC2CCC23CC3O1 | 126.155 | 30.897 | 0.9118 | 2 | 0 |
32,976 | 3.26576 | 1.12939 | 0.85263 | 2.4848 | 79.14 | -0.1958 | 0.0493 | 0.2452 | 1,371.7289 | 0.159536 | -419.247622 | -419.238157 | -419.237213 | -419.28324 | 33.103 | CCOC1=NC=CN1C | CCOc1nccn1C | false | CCCC1CCCC1C | c1c[nH]cn1 | 126.159 | 34.377 | 0.8188 | 3 | 0 |
59,953 | 2.79197 | 0.95928 | 0.89215 | 2.8197 | 82.63 | -0.2492 | -0.0234 | 0.2258 | 1,463.8537 | 0.199975 | -425.44243 | -425.430768 | -425.429824 | -425.480359 | 41.558 | CC(C)OC(C)(C)C=O | CC(C)OC(C)(C)C=O | true | CCC(C)(C)CC(C)C | 130.187 | 36.364 | 1.3889 | 2 | 0 | |
90,753 | 3.0962 | 1.35458 | 1.0718 | 3.3357 | 71.51 | -0.2395 | 0.0286 | 0.268 | 1,119.3075 | 0.149738 | -439.11718 | -439.109316 | -439.108371 | -439.149745 | 30.407 | OC1CC2C1CNC2=O | O=C1NCC2C(O)CC12 | false | CC1CC2C(C)CCC12 | O=C1NCC2CCC12 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
82,895 | 2.46952 | 1.96207 | 1.47435 | 1.3934 | 74.14 | -0.2466 | 0.072 | 0.3187 | 949.8761 | 0.160819 | -422.990466 | -422.982996 | -422.982052 | -423.021755 | 30.914 | OC1C2CC3CC2C13O | OC1C2CC3CC2C31O | false | CC1C2CC3CC2C31C | C1C2CC3C1CC23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
107,863 | 2.97355 | 1.41615 | 1.15198 | 1.6713 | 71.99 | -0.2303 | -0.0041 | 0.2262 | 1,092.4557 | 0.134282 | -421.755745 | -421.74786 | -421.746916 | -421.788459 | 30.092 | CCC12OC3C1C(=O)C23 | CCC12OC3C1C(=O)C32 | false | CCC12CC3C1C(C)C32 | O=C1C2C3OC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
112,013 | 2.48438 | 1.48703 | 1.13795 | 0.8566 | 84.31 | -0.228 | 0.0119 | 0.2399 | 1,177.7124 | 0.182012 | -387.077731 | -387.068755 | -387.067811 | -387.111236 | 34.299 | COC1C=CC2CC12C | COC1C=CC2CC21C | false | CCC1CCC2CC12C | C1=CC2CC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
111,485 | 2.88058 | 1.43872 | 1.07794 | 2.2129 | 70.87 | -0.2404 | -0.0398 | 0.2006 | 1,113.8488 | 0.14853 | -439.078098 | -439.070195 | -439.069251 | -439.110706 | 30.499 | OCC1C2CN2CC1=O | O=C1CN2CC2C1CO | false | CCC1C(C)CC2CC21 | O=C1CC2CN2C1 | 127.143 | 30.9438 | -1.1382 | 3 | 1 |
19,552 | 4.0012 | 1.71202 | 1.57599 | 1.9332 | 70.91 | -0.225 | 0.0851 | 0.31 | 901.6548 | 0.154158 | -347.739632 | -347.732473 | -347.731529 | -347.771143 | 27.694 | CCC12C3CC1OC23 | CCC12C3CC1C2O3 | false | CCC12C3CC1C2C3 | C1C2OC3C1C23 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
74,414 | 2.67413 | 1.38016 | 1.0736 | 1.4992 | 88.98 | -0.2159 | 0.0248 | 0.2407 | 1,242.9352 | 0.19319 | -367.218576 | -367.209151 | -367.208207 | -367.251903 | 36.688 | CC1=CC2(C)NC2(C)C1 | CC1=CC2(C)NC2(C)C1 | true | CC1CC2(C)CC2(C)C1 | C1=CC2NC2C1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
111,636 | 2.0873 | 1.66702 | 1.31977 | 0.9262 | 84.02 | -0.2152 | 0.025 | 0.2402 | 1,117.6688 | 0.182002 | -387.079687 | -387.070705 | -387.069761 | -387.113038 | 34.243 | COC1C2CC=CC12C | COC1C2CC=CC21C | false | CCC1C2CCCC12C | C1=CC2CC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
42,389 | 4.97235 | 0.74822 | 0.7259 | 2.4246 | 84.34 | -0.2395 | -0.0069 | 0.2326 | 1,653.7813 | 0.181699 | -387.087743 | -387.078387 | -387.077442 | -387.123307 | 34.396 | O=C(CC1CC1)C1CC1 | O=C(CC1CC1)C1CC1 | true | CC(CC1CC1)C1CC1 | O=C(CC1CC1)C1CC1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
72,725 | 2.63087 | 2.04408 | 1.61093 | 2.4482 | 75.6 | -0.2259 | 0.0547 | 0.2806 | 913.9481 | 0.159262 | -422.908847 | -422.901611 | -422.900667 | -422.939824 | 30.313 | CC12OCC11CC2CO1 | CC12OCC13CC2CO3 | false | CC12CCC13CCC2C3 | C1OC23COC2C1C3 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
10,509 | 2.7934 | 1.74018 | 1.26019 | 2.3162 | 66.71 | -0.2566 | 0.0218 | 0.2784 | 994.5497 | 0.140749 | -400.972753 | -400.9642 | -400.963256 | -401.006087 | 30.956 | OCC1(CC1)OC=N | N=COC1(CO)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 115.132 | 28.9195 | 0.13497 | 3 | 2 |
89,510 | 2.548 | 1.54788 | 1.16365 | 1.9459 | 78.47 | -0.2277 | 0.0123 | 0.24 | 1,103.6038 | 0.15896 | -423.001057 | -422.992592 | -422.991647 | -423.033791 | 33.15 | OC1CC2(O)CCC=C12 | OC1CC2(O)CCC=C12 | true | CC1CC2(C)CCCC12 | C1=C2CCC2CC1 | 126.155 | 32.8906 | 0.2023 | 2 | 2 |
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