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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
98,064 | 3.19187 | 1.04088 | 0.93322 | 1.3054 | 63.83 | -0.2505 | -0.0988 | 0.1518 | 1,301.3287 | 0.107835 | -494.945689 | -494.935366 | -494.934422 | -494.98361 | 33.146 | COC(=O)C(=O)C(C)=O | COC(=O)C(=O)C(C)=O | true | CCC(C)C(C)C(C)C | 130.099 | 27.704 | -0.6825 | 4 | 0 | |
66,139 | 3.02442 | 1.34808 | 1.23863 | 3.2259 | 71.61 | -0.2412 | -0.0379 | 0.2033 | 1,068.5089 | 0.148143 | -439.077913 | -439.06995 | -439.069005 | -439.110265 | 31.156 | OC1(CCC2NC12)C=O | O=CC1(O)CCC2NC21 | false | CCC1(C)CCC2CC21 | C1CC2NC2C1 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
19,939 | 3.72492 | 2.39501 | 1.93825 | 3.0193 | 62.41 | -0.2402 | 0.0635 | 0.3036 | 730.6801 | 0.132808 | -383.707001 | -383.701084 | -383.70014 | -383.736889 | 23.706 | C1OC2C3OC3CC12 | C1OC2C1CC1OC12 | false | C1CC2C1CC1CC12 | C1OC2C1CC1OC12 | 112.128 | 26.508 | 0.1725 | 2 | 0 |
61,938 | 2.13281 | 1.13295 | 0.83428 | 3.1968 | 77.96 | -0.2668 | 0.012 | 0.2788 | 1,393.4076 | 0.144258 | -401.918814 | -401.908583 | -401.907639 | -401.955247 | 35.956 | CC(CC#C)OCC#N | C#CCC(C)OCC#N | false | CCCCC(C)CCC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
52,371 | 5.94922 | 0.59452 | 0.55012 | 2.2697 | 65.88 | -0.2763 | -0.0787 | 0.1976 | 1,835.6611 | 0.097935 | -473.855599 | -473.846173 | -473.845229 | -473.892212 | 30.515 | O=CCCOC(=O)C#N | N#CC(=O)OCCC=O | false | CCCCCC(C)CC | 127.099 | 27.253 | -0.35782 | 4 | 0 | |
89,078 | 5.52595 | 0.60338 | 0.58209 | 4.7457 | 84.62 | -0.2407 | 0.0256 | 0.2663 | 1,917.7098 | 0.182406 | -383.257161 | -383.247091 | -383.246147 | -383.293544 | 35.982 | CC1CC1CNCC#N | CC1CC1CNCC#N | true | CCCCCC1CC1C | C1CC1 | 124.187 | 35.7537 | 0.75558 | 2 | 1 |
112,062 | 2.02353 | 1.68213 | 0.98619 | 3.59 | 78.25 | -0.2338 | 0.0091 | 0.2428 | 1,195.2837 | 0.148741 | -398.150672 | -398.141845 | -398.140901 | -398.185037 | 31.539 | CCN1C=NCC1C#N | CCN1C=NCC1C#N | true | CCC1CCCC1CC | C1=NCCN1 | 123.159 | 35.14 | 0.24238 | 3 | 0 |
40,564 | 3.94803 | 1.0253 | 0.88985 | 2.4415 | 83.08 | -0.226 | 0.0204 | 0.2464 | 1,338.6635 | 0.173023 | -403.124937 | -403.116775 | -403.115831 | -403.158041 | 31.363 | C1NC1C1=CCOCC1 | C1=C(C2CN2)CCOC1 | false | C1CCC(C2CC2)CC1 | C1=C(C2CN2)CCOC1 | 125.171 | 35.3097 | 0.3049 | 2 | 1 |
100,170 | 2.02879 | 1.35825 | 1.1217 | 2.9396 | 78.85 | -0.2461 | -0.0403 | 0.2059 | 1,245.5508 | 0.177473 | -424.260613 | -424.249409 | -424.248465 | -424.297537 | 39.19 | CCC(C)(C=O)C(C)=O | CCC(C)(C=O)C(C)=O | true | CCC(C)(CC)C(C)C | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
88,836 | 3.10783 | 1.13965 | 0.93876 | 1.6041 | 71.87 | -0.2535 | 0.0555 | 0.309 | 1,286.1416 | 0.157606 | -460.11515 | -460.105966 | -460.105022 | -460.150162 | 33.26 | CC1OC1C1OCC1O | CC1OC1C1OCC1O | true | CC1CCC1C1CC1C | C1CC(C2CO2)O1 | 130.143 | 30.0818 | -0.4666 | 3 | 1 |
41,430 | 3.71093 | 1.81597 | 1.4644 | 1.7649 | 77.55 | -0.2346 | 0.0944 | 0.329 | 917.9975 | 0.163332 | -385.855202 | -385.849128 | -385.848184 | -385.885251 | 26.448 | C1CC23COC4C2C1C34 | C1CC23COC4C2C1C43 | false | C1CC23CCC4C2C1C43 | C1CC23COC4C2C1C43 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
12,348 | 3.27375 | 2.23595 | 1.38529 | 4.0405 | 64.29 | -0.2475 | -0.0184 | 0.2291 | 845.4506 | 0.121394 | -396.001485 | -395.99453 | -395.993586 | -396.032507 | 26.707 | OC1CN=CNC1=N | N=C1NC=NCC1O | false | CC1CCCCC1C | N=C1CCN=CN1 | 113.12 | 30.2282 | -1.04393 | 3 | 3 |
9,284 | 3.38817 | 0.99711 | 0.80798 | 2.9513 | 72.8 | -0.255 | -0.0266 | 0.2284 | 1,425.9788 | 0.172982 | -386.148049 | -386.13788 | -386.136936 | -386.184325 | 34.704 | CCC(C)OCC=O | CCC(C)OCC=O | true | CCCCC(C)CC | 116.16 | 31.769 | 1.0004 | 2 | 0 | |
12,706 | 2.65526 | 2.22489 | 1.54753 | 1.4123 | 63.08 | -0.2474 | 0.0647 | 0.3121 | 877.7793 | 0.154374 | -422.078917 | -422.071079 | -422.070135 | -422.111087 | 30.101 | CC1OCC(O)C1O | CC1OCC(O)C1O | true | CC1CCC(C)C1C | C1CCOC1 | 118.132 | 27.4276 | -0.8731 | 3 | 2 |
105,322 | 2.44643 | 1.53345 | 1.17852 | 0.9845 | 81.46 | -0.2482 | 0.0376 | 0.2858 | 1,122.2343 | 0.157307 | -385.811555 | -385.802671 | -385.801726 | -385.844763 | 34.105 | COC1(CC2CC12)C#C | C#CC1(OC)CC2CC21 | false | CCC1(CC)CC2CC21 | C1CC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
115,623 | 2.49794 | 1.18157 | 0.98061 | 2.8781 | 79.34 | -0.2378 | 0.0715 | 0.3094 | 1,318.1913 | 0.180873 | -424.188521 | -424.178939 | -424.177995 | -424.223183 | 35.537 | CCC1OCC11CC1O | CCC1OCC12CC2O | false | CCC1CCC12CC2C | C1CC12COC2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
4,835 | 4.98077 | 1.32035 | 1.11273 | 2.2955 | 67.33 | -0.1962 | 0.0498 | 0.2461 | 1,065.7271 | 0.131959 | -379.973239 | -379.965472 | -379.964527 | -380.005546 | 28.727 | CCC1=CN=C(O)N1 | CCc1cnc(O)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 112.132 | 29.6305 | 0.6777 | 2 | 2 |
10,896 | 3.10386 | 1.95702 | 1.50925 | 3.2038 | 65.25 | -0.2382 | -0.0263 | 0.2119 | 884.0201 | 0.1282 | -383.725714 | -383.717794 | -383.71685 | -383.757763 | 29.141 | CC1C(=O)C2OC12C | CC1C(=O)C2OC12C | true | CC1C(C)C2(C)CC12 | O=C1CC2OC12 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
70,951 | 3.44123 | 1.3886 | 1.19311 | 2.8774 | 79.17 | -0.261 | 0.009 | 0.27 | 1,080.2151 | 0.147176 | -401.828353 | -401.820793 | -401.819849 | -401.859982 | 30.602 | CC12CC3(C1)OC(=N)C23 | CC12CC3(C1)OC(=N)C23 | true | CC1CC23CC(C)(C2)C13 | N=C1OC23CC(C2)C13 | 123.155 | 32.3737 | 1.16257 | 2 | 1 |
32,008 | 2.94305 | 1.33139 | 0.9714 | 4.4218 | 80.93 | -0.2272 | -0.0618 | 0.1655 | 1,214.2561 | 0.136869 | -418.047683 | -418.039404 | -418.03846 | -418.08145 | 30.301 | CCC1=CC=NC(=N)O1 | CCc1ccnc(=N)o1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 124.143 | 31.7357 | 0.71647 | 3 | 1 |
115,925 | 3.47094 | 1.08261 | 0.91712 | 1.1498 | 85.41 | -0.2421 | 0.0786 | 0.3208 | 1,361.6445 | 0.20772 | -388.285956 | -388.27714 | -388.276196 | -388.319504 | 34.318 | COC1CCC2CC2C1 | COC1CCC2CC2C1 | true | CCC1CCC2CC2C1 | C1CCC2CC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
99,923 | 2.35518 | 1.33374 | 1.04195 | 1.6675 | 77.25 | -0.2643 | 0.0371 | 0.3014 | 1,215.9514 | 0.156854 | -422.96926 | -422.959628 | -422.958684 | -423.003483 | 36.615 | OCC(O)(C#C)C1CC1 | C#CC(O)(CO)C1CC1 | false | CCC(C)(CC)C1CC1 | C1CC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
132,896 | 3.14701 | 1.45247 | 0.99379 | 2.2883 | 58.17 | -0.2412 | -0.0793 | 0.1618 | 1,031.4521 | 0.065334 | -533.829964 | -533.823157 | -533.822213 | -533.861494 | 25.518 | OC1=NC(F)=COC1=O | O=c1occ(F)nc1O | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 131.062 | 24.3958 | -0.1205 | 4 | 1 |
5,415 | 5.1463 | 1.58507 | 1.22104 | 1.8841 | 65.9 | -0.2425 | -0.0454 | 0.1971 | 927.8068 | 0.109097 | -378.759993 | -378.753047 | -378.752103 | -378.791808 | 24.897 | OCC1=NC=CN=C1 | OCc1cnccn1 | false | CCC1CCCCC1 | c1cnccn1 | 110.116 | 27.9548 | -0.0311 | 3 | 1 |
93,178 | 2.91075 | 1.425 | 0.98974 | 4.8141 | 76.48 | -0.2288 | -0.029 | 0.1998 | 1,182.3276 | 0.149659 | -435.294285 | -435.285887 | -435.284943 | -435.327452 | 31.848 | CC1CNC(=N)C(=N)O1 | CC1CNC(=N)C(=N)O1 | true | CC1CCC(C)C(C)C1 | N=C1NCCOC1=N | 127.147 | 34.0031 | -0.05076 | 3 | 3 |
5,503 | 3.33741 | 1.89683 | 1.21137 | 4.937 | 67.85 | -0.198 | -0.0255 | 0.1725 | 923.8676 | 0.108855 | -378.765446 | -378.758113 | -378.757168 | -378.796884 | 27.279 | NC1=CNC=C1C=O | Nc1c[nH]cc1C=O | false | CCC1CCCC1C | c1cc[nH]c1 | 110.116 | 30.5926 | 0.4094 | 2 | 2 |
130,037 | 3.3346 | 1.66402 | 1.11852 | 1.477 | 70.19 | -0.2366 | -0.0401 | 0.1965 | 998.632 | 0.104059 | -432.86451 | -432.857795 | -432.85685 | -432.895456 | 26.296 | NC1=NCC2=C1ON=C2 | NC1=NCc2cnoc21 | false | CC1CCC2CCCC12 | C1=NCc2cnoc21 | 123.115 | 30.9314 | -0.1065 | 4 | 1 |
90,554 | 3.25789 | 1.13292 | 1.06958 | 3.5531 | 73.64 | -0.2436 | 0.0209 | 0.2645 | 1,181.9718 | 0.147936 | -439.071938 | -439.063565 | -439.062621 | -439.106494 | 30.744 | OC1CC2C1CN2C=O | O=CN1CC2C(O)CC21 | false | CCC1CC2C(C)CC12 | C1CC2NCC12 | 127.143 | 30.6718 | -0.7922 | 2 | 1 |
39,427 | 2.47137 | 1.96581 | 1.3134 | 2.2251 | 71.27 | -0.2461 | 0.0631 | 0.3092 | 978.8292 | 0.150189 | -439.025147 | -439.018018 | -439.017074 | -439.056515 | 28.5 | C1OCC2OC2C2NC12 | C1OCC2OC2C2NC12 | true | C1CC2CC2C2CC2C1 | C1OCC2OC2C2NC12 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
96,029 | 3.03869 | 1.05082 | 0.84527 | 0.8642 | 83.89 | -0.2431 | 0.0531 | 0.2962 | 1,393.4262 | 0.181804 | -387.067939 | -387.05846 | -387.057516 | -387.102754 | 35.42 | CC1OCCC1CC#C | C#CCC1CCOC1C | false | CCCC1CCCC1C | C1CCOC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
116,801 | 6.2861 | 0.4988 | 0.4831 | 3.6094 | 78.48 | -0.2397 | 0.0221 | 0.2618 | 2,237.5082 | 0.156638 | -456.371348 | -456.360363 | -456.359419 | -456.410144 | 36.562 | COC=NCCC(N)=O | COC=NCCC(N)=O | true | CCCCCCC(C)C | 130.147 | 34.1794 | -0.4635 | 3 | 1 | |
57,820 | 3.7922 | 0.58022 | 0.53414 | 4.7461 | 75.57 | -0.2742 | -0.0041 | 0.2701 | 2,021.1941 | 0.132466 | -458.945212 | -458.934772 | -458.933828 | -458.98335 | 34.983 | CC(O)C#CCOC=O | CC(O)C#CCOC=O | true | CCCCCCC(C)C | 128.127 | 31.4728 | -0.4564 | 3 | 1 | |
16,732 | 5.08659 | 1.41649 | 1.28328 | 5.4544 | 68.37 | -0.2564 | 0.0361 | 0.2924 | 949.9404 | 0.133426 | -342.78515 | -342.778352 | -342.777407 | -342.816538 | 25.919 | N#CC1CC2NC2C1 | N#CC1CC2NC2C1 | true | CCC1CC2CC2C1 | C1CC2NC2C1 | 108.144 | 29.0487 | 0.26038 | 2 | 1 |
72,813 | 2.65079 | 1.56953 | 1.24743 | 3.7819 | 78.39 | -0.234 | 0.0335 | 0.2675 | 1,078.6002 | 0.17284 | -403.193807 | -403.185602 | -403.184658 | -403.226411 | 32.109 | CC12CCC1C(=O)NC2 | CC12CCC1C(=O)NC2 | true | CC1CCC2(C)CCC12 | O=C1NCC2CCC12 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
17,060 | 3.1462 | 1.81044 | 1.38721 | 2.0521 | 73.08 | -0.1994 | 0.0722 | 0.2716 | 967.4953 | 0.164868 | -364.975003 | -364.966997 | -364.966053 | -365.00746 | 30.66 | CCN1C2CC1C2O | CCN1C2CC1C2O | true | CCC1C2CC1C2C | C1C2CC1N2 | 113.16 | 30.5798 | -0.1763 | 2 | 1 |
460 | 6.95109 | 3.605 | 2.72215 | 1.8411 | 49.49 | -0.246 | 0.0261 | 0.2721 | 504.1131 | 0.109554 | -286.510514 | -286.504912 | -286.503968 | -286.539796 | 19.819 | CC1CN=CO1 | CC1CN=CO1 | true | CC1CCCC1 | C1=NCCO1 | 85.106 | 23.906 | 0.4334 | 2 | 0 |
71,488 | 2.11836 | 2.0244 | 1.72492 | 1.8704 | 82.75 | -0.2095 | -0.003 | 0.2066 | 964.3538 | 0.170941 | -365.943884 | -365.935945 | -365.935001 | -365.97557 | 32.414 | CC12CN3C1C=CC23C | CC12CN3C1C=CC32C | false | CC12CCC3C1CC32C | C1=CC2C3CN2C13 | 121.183 | 36.146 | 1.019 | 1 | 0 |
123,479 | 4.95865 | 0.98495 | 0.88617 | 2.5447 | 75.47 | -0.2441 | -0.013 | 0.2311 | 1,303.0845 | 0.136947 | -417.965267 | -417.957478 | -417.956534 | -417.999063 | 28.505 | C(N1CC1)C1=CC=NO1 | c1cc(CN2CC2)on1 | false | C1CCC(CC2CC2)C1 | c1cc(CN2CC2)on1 | 124.143 | 31.78 | 0.4902 | 3 | 0 |
86,653 | 2.93558 | 1.28813 | 0.9725 | 4.5373 | 63.06 | -0.2727 | -0.0519 | 0.2208 | 1,173.1685 | 0.110283 | -494.946405 | -494.937935 | -494.93699 | -494.980515 | 29.602 | CC1OC(C=O)C(=O)O1 | CC1OC(=O)C(C=O)O1 | false | CCC1CC(C)CC1C | O=C1COCO1 | 130.099 | 26.491 | -0.5267 | 4 | 0 |
98,934 | 4.11432 | 0.90839 | 0.74761 | 1.2937 | 73.3 | -0.2594 | -0.0612 | 0.1981 | 1,432.4693 | 0.112059 | -450.136078 | -450.126588 | -450.125644 | -450.17408 | 32.291 | COC(=N)NC(=N)C#N | COC(=N)NC(=N)C#N | true | CCC(C)CC(C)CC | 126.119 | 31.2111 | -0.34198 | 4 | 3 | |
104,472 | 1.73872 | 1.57661 | 1.14255 | 2.6077 | 73.11 | -0.2398 | -0.0219 | 0.2179 | 1,182.6407 | 0.156184 | -460.151681 | -460.141725 | -460.140781 | -460.186258 | 36.342 | CCC1(C=O)C(O)C1O | CCC1(C=O)C(O)C1O | true | CCC1(CC)C(C)C1C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
58,427 | 2.08264 | 1.38877 | 1.25678 | 2.2507 | 67.02 | -0.233 | 0.0554 | 0.2884 | 1,134.2759 | 0.156792 | -497.26799 | -497.258306 | -497.257362 | -497.301885 | 37.206 | CC(O)C1(O)C(O)C1O | CC(O)C1(O)C(O)C1O | true | CC(C)C1(C)C(C)C1C | C1CC1 | 134.131 | 28.6442 | -2.1663 | 4 | 4 |
34,326 | 2.36094 | 1.81461 | 1.32518 | 4.5739 | 75.04 | -0.2638 | -0.0224 | 0.2414 | 990.6186 | 0.125288 | -400.725273 | -400.717844 | -400.716899 | -400.757203 | 28.454 | N#CC12CCC=C1CO2 | N#CC12CCC=C1CO2 | true | CCC12CCCC1CC2 | C1=C2COC2CC1 | 121.139 | 31.613 | 0.99918 | 2 | 0 |
65,215 | 3.15519 | 1.34661 | 1.21292 | 2.171 | 74.08 | -0.2381 | 0.0614 | 0.2995 | 1,094.5608 | 0.158395 | -422.957558 | -422.949376 | -422.948432 | -422.990282 | 32.312 | OC1(CC1)C1OC2CC12 | OC1(C2OC3CC32)CC1 | false | CC1(C2CC3CC32)CC1 | C1CC1C1OC2CC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
2,853 | 6.1011 | 1.45162 | 1.28309 | 2.5204 | 55.33 | -0.256 | -0.0335 | 0.2226 | 894.8599 | 0.112729 | -361.683811 | -361.67648 | -361.675536 | -361.71584 | 25.506 | OCC1NC1C=O | O=CC1NC1CO | false | CCC1CC1CC | C1CN1 | 101.105 | 23.8615 | -1.482 | 3 | 2 |
36,042 | 3.76893 | 1.06335 | 0.93759 | 4.0177 | 79.56 | -0.2391 | 0.0337 | 0.2728 | 1,272.4156 | 0.158789 | -382.035997 | -382.027218 | -382.026273 | -382.069749 | 33.073 | N#CCC1(CC1)N1CC1 | N#CCC1(N2CC2)CC1 | false | CCCC1(C2CC2)CC1 | C1CC1N1CC1 | 122.171 | 33.768 | 0.74828 | 2 | 0 |
91,885 | 2.40639 | 1.64628 | 1.06477 | 3.5091 | 76.32 | -0.2311 | 0.0178 | 0.2489 | 1,141.4683 | 0.161145 | -419.221937 | -419.213756 | -419.212811 | -419.254792 | 31.52 | CC1CN2CC2C(=O)N1 | CC1CN2CC2C(=O)N1 | true | CC1CC(C)C2CC2C1 | O=C1NCCN2CC12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
71,996 | 1.97173 | 1.79691 | 1.73213 | 2.1033 | 72.32 | -0.2142 | 0.0495 | 0.2636 | 970.4745 | 0.146429 | -439.001568 | -438.993067 | -438.992123 | -439.034008 | 32.98 | CC12N3CC1(O)C2(O)C3 | CC12N3CC1(O)C2(O)C3 | true | CC12CC3CC1(C)C32C | C1C2C3CN1C23 | 127.143 | 29.8776 | -1.4499 | 3 | 2 |
33,171 | 3.3382 | 1.05234 | 0.85425 | 1.8886 | 69.8 | -0.2043 | 0.0462 | 0.2506 | 1,317.0186 | 0.137107 | -455.175253 | -455.166504 | -455.16556 | -455.209638 | 31.739 | OCCN1C=CN=C1O | OCCn1ccnc1O | false | CCCC1CCCC1C | c1c[nH]cn1 | 128.131 | 30.9776 | -0.419 | 4 | 2 |
100,978 | 2.63979 | 1.02808 | 0.92616 | 3.3546 | 78.71 | -0.2293 | 0.057 | 0.2862 | 1,394.9147 | 0.19152 | -441.445101 | -441.434428 | -441.433484 | -441.480803 | 39.304 | CN1CC1(C)C(O)CO | CN1CC1(C)C(O)CO | true | CCC(C)C1(C)CC1C | C1CN1 | 131.175 | 34.1276 | -0.9563 | 3 | 2 |
30,957 | 2.46897 | 1.35657 | 0.9194 | 5.7087 | 72.82 | -0.1952 | 0.0364 | 0.2316 | 1,257.0749 | 0.135841 | -455.196859 | -455.187686 | -455.186742 | -455.231092 | 32.851 | CNC1=C(C)OC(=O)N1 | CNc1[nH]c(=O)oc1C | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 128.131 | 33.6124 | 0.31802 | 3 | 2 |
32,142 | 3.64892 | 1.13326 | 0.8742 | 1.759 | 83.82 | -0.2263 | -0.0181 | 0.2082 | 1,326.9896 | 0.148442 | -402.005584 | -401.996968 | -401.996024 | -402.039691 | 31.369 | COC1=CN=CC(C)=C1 | COc1cncc(C)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 123.155 | 35.526 | 1.39862 | 2 | 0 |
124,577 | 4.03991 | 0.95281 | 0.88909 | 4.4531 | 80.74 | -0.2539 | 0.0028 | 0.2567 | 1,388.1241 | 0.171632 | -399.339655 | -399.330614 | -399.329669 | -399.37438 | 33.001 | CC(C)CN1C=CN=N1 | CC(C)Cn1ccnn1 | false | CC(C)CC1CCCC1 | c1c[nH]nn1 | 125.175 | 34.86 | 0.9341 | 3 | 0 |
16,160 | 4.4879 | 1.6632 | 1.42933 | 1.3111 | 67.56 | -0.2428 | 0.0171 | 0.2599 | 911.9846 | 0.142992 | -363.864647 | -363.857445 | -363.856501 | -363.896078 | 27.52 | CCC12CC1OC=N2 | CCC12CC1OC=N2 | true | CCC12CCCC1C2 | C1=NC2CC2O1 | 111.144 | 31.004 | 0.966 | 2 | 0 |
43,011 | 2.31524 | 2.0134 | 1.33734 | 2.4442 | 72.18 | -0.2406 | -0.0165 | 0.2241 | 968.2611 | 0.137312 | -421.809686 | -421.802556 | -421.801612 | -421.841192 | 28.566 | O=C1C2CC2OC2CC12 | O=C1C2CC2OC2CC12 | true | CC1C2CC2CC2CC21 | O=C1C2CC2OC2CC12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
24,180 | 4.1297 | 1.75862 | 1.23338 | 2.613 | 78.88 | -0.2123 | -0.0513 | 0.161 | 922.9827 | 0.105605 | -395.799491 | -395.793611 | -395.792667 | -395.829603 | 23.806 | C1=CN2C=NC=NC2=C1 | c1cc2ncncn2c1 | false | C1CCC2CCCC2C1 | c1cc2ncncn2c1 | 119.127 | 32.987 | 0.7293 | 3 | 0 |
117,441 | 6.2065 | 0.54173 | 0.50437 | 1.2597 | 78.74 | -0.2487 | -0.0177 | 0.2309 | 2,099.7172 | 0.155062 | -423.00862 | -422.99775 | -422.996806 | -423.046559 | 37.24 | OCCC(=O)CCC#C | C#CCCC(=O)CCO | false | CCCCC(C)CCC | 126.155 | 34.7768 | 0.3513 | 2 | 1 | |
104,286 | 2.10758 | 1.35781 | 1.09271 | 1.9094 | 71.84 | -0.2493 | -0.0371 | 0.2122 | 1,205.7124 | 0.155815 | -460.149076 | -460.139284 | -460.13834 | -460.184147 | 35.045 | CCC1(O)COC1C=O | CCC1(O)COC1C=O | true | CCC1CCC1(C)CC | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
49,949 | 2.27833 | 1.28607 | 0.98691 | 2.2323 | 71.55 | -0.272 | -0.0629 | 0.2091 | 1,175.0746 | 0.086459 | -415.551937 | -415.543271 | -415.542327 | -415.585748 | 30.642 | O=CC1NC1(C#C)C#N | C#CC1(C#N)NC1C=O | false | CCC1CC1(CC)CC | C1CN1 | 120.111 | 30.1647 | -0.94732 | 3 | 1 |
83,588 | 2.48045 | 1.65441 | 1.55204 | 0.0959 | 76.29 | -0.2362 | 0.0715 | 0.3078 | 999.2244 | 0.186229 | -424.243765 | -424.236235 | -424.235291 | -424.275139 | 31.288 | OC1C2CCC1OCC2 | OC1C2CCOC1CC2 | false | CC1C2CCCC1CC2 | C1CC2CCC(C2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
77,311 | 3.02644 | 1.247 | 0.99537 | 2.6489 | 77.74 | -0.2452 | -0.018 | 0.2273 | 1,220.3419 | 0.158129 | -423.052697 | -423.043502 | -423.042558 | -423.087104 | 33.677 | CC1=CCC(C=O)C1O | CC1=CCC(C=O)C1O | true | CCC1CCC(C)C1C | C1=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
97,356 | 2.82594 | 0.88385 | 0.69702 | 2.7692 | 82.43 | -0.2571 | -0.005 | 0.2521 | 1,589.8686 | 0.119171 | -400.653973 | -400.64381 | -400.642866 | -400.690161 | 35.322 | CN=COC(C#C)C#C | C#CC(C#C)OC=NC | false | CCCCC(CC)CC | 121.139 | 36.955 | 0.2961 | 2 | 0 | |
128,794 | 3.24548 | 1.01088 | 0.78213 | 3.9654 | 74.8 | -0.2488 | 0.0004 | 0.2492 | 1,443.6764 | 0.146367 | -439.073813 | -439.064563 | -439.063619 | -439.108908 | 32.212 | COCC1=CON=C1C | COCc1conc1C | false | CCCC1CCCC1C | c1cnoc1 | 127.143 | 31.953 | 1.12942 | 3 | 0 |
82,610 | 2.3506 | 1.80908 | 1.41261 | 2.4448 | 78.41 | -0.2109 | 0.0654 | 0.2763 | 1,014.602 | 0.171775 | -403.085714 | -403.07746 | -403.076516 | -403.118417 | 32.405 | CC1C2CC3C(O)C3N12 | CC1C2CC3C(O)C3N12 | true | CC1C2CC3C(C)C3C12 | C1C2CC2N2CC12 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
115,545 | 2.65197 | 1.10903 | 1.06404 | 3.6656 | 80.53 | -0.2337 | 0.0245 | 0.2582 | 1,277.9132 | 0.170822 | -399.309402 | -399.299572 | -399.298628 | -399.344262 | 35.62 | CNC1CNC1(C)C#N | CNC1CNC1(C)C#N | true | CCC1CCC1(C)CC | C1CNC1 | 125.175 | 34.8684 | -0.54012 | 3 | 2 |
80,623 | 2.41613 | 1.8266 | 1.385 | 1.3996 | 78.02 | -0.2351 | 0.0693 | 0.3044 | 1,007.2992 | 0.173564 | -403.105577 | -403.098063 | -403.097119 | -403.137122 | 31.034 | OC1C2CC(C2)C11CN1 | OC1C2CC(C2)C12CN2 | false | CC1C2CC(C2)C12CC2 | C1C2CC1C1(CN1)C2 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
10,264 | 2.19674 | 2.00432 | 1.10239 | 3.3365 | 62.79 | -0.2788 | -0.0592 | 0.2196 | 1,022.984 | 0.115786 | -399.814492 | -399.805429 | -399.804485 | -399.848983 | 30.986 | CC(O)C(C=O)C#N | CC(O)C(C#N)C=O | false | CCC(CC)C(C)C | 113.116 | 26.8478 | -0.29412 | 3 | 1 | |
132,646 | 3.21908 | 1.41258 | 0.98224 | 2.6929 | 66.16 | -0.2119 | -0.0338 | 0.178 | 1,072.2695 | 0.090301 | -494.0978 | -494.090552 | -494.089608 | -494.129304 | 28.257 | NC1=NC(F)=CN=C1O | Nc1nc(F)cnc1O | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
48,189 | 1.65491 | 1.51592 | 1.37546 | 2.99 | 71.78 | -0.2834 | -0.066 | 0.2174 | 1,066.1952 | 0.072425 | -398.270833 | -398.261486 | -398.260541 | -398.305272 | 32.392 | O=CC(C#C)(C#C)C#N | C#CC(C#C)(C#N)C=O | false | CCC(CC)(CC)CC | 117.107 | 31.776 | -0.03832 | 2 | 0 | |
27,922 | 2.45175 | 1.33276 | 0.86808 | 4.7004 | 77.06 | -0.1993 | -0.0229 | 0.1764 | 1,262.8638 | 0.123798 | -437.943559 | -437.934717 | -437.933773 | -437.977198 | 32.123 | CC1=C(C=O)C=C(O)N1 | Cc1[nH]c(O)cc1C=O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 125.127 | 32.582 | 0.84122 | 2 | 2 |
43,018 | 2.46993 | 2.08003 | 1.2929 | 4.4785 | 68.24 | -0.247 | -0.0138 | 0.2332 | 949.425 | 0.125831 | -437.862819 | -437.855833 | -437.854888 | -437.894469 | 27.148 | O=C1C2OC2CC2CN12 | O=C1C2OC2CC2CN12 | true | CC1C2CC2CC2CC21 | O=C1C2OC2CC2CN12 | 125.127 | 28.779 | -0.6317 | 2 | 0 |
5,239 | 7.20014 | 1.11474 | 0.9797 | 4.6697 | 67.66 | -0.2155 | 0.0327 | 0.2482 | 1,162.7383 | 0.131659 | -379.94127 | -379.93338 | -379.932436 | -379.975351 | 27.314 | COCC1=CN=CN1 | COCc1cnc[nH]1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 112.132 | 29.3007 | 0.5561 | 2 | 1 |
4,631 | 6.68192 | 1.35671 | 1.12773 | 3.1887 | 67.55 | -0.1998 | -0.014 | 0.1858 | 960.2954 | 0.084627 | -377.550726 | -377.543739 | -377.542794 | -377.581735 | 26.254 | O=C1NC=C(N1)C#C | C#Cc1c[nH]c(=O)[nH]1 | false | CCC1CCC(C)C1 | O=c1[nH]cc[nH]1 | 108.1 | 29.3484 | -0.3157 | 1 | 2 |
15,196 | 8.72984 | 0.6195 | 0.60516 | 1.2033 | 72.41 | -0.2632 | 0.0791 | 0.3423 | 1,817.7052 | 0.175542 | -386.113789 | -386.104274 | -386.10333 | -386.149287 | 32.951 | OCCCCC1CO1 | OCCCCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 116.16 | 30.6768 | 0.5478 | 2 | 1 |
12,585 | 3.55158 | 2.09466 | 1.32886 | 3.1857 | 58.01 | -0.2318 | -0.1135 | 0.1182 | 836.1417 | 0.084029 | -414.695268 | -414.688138 | -414.687194 | -414.726669 | 25.763 | NC1=NCC(=O)C1=O | NC1=NCC(=O)C1=O | true | CC1CCC(C)C1C | O=C1C=NCC1=O | 112.088 | 26.5034 | -1.5046 | 4 | 1 |
94,160 | 2.36089 | 1.39416 | 1.16445 | 3.4623 | 74.78 | -0.2424 | 0.0315 | 0.2739 | 1,154.3709 | 0.169659 | -440.313326 | -440.303322 | -440.302378 | -440.348246 | 36.962 | CC1(CCC1O)C(N)=O | CC1(C(N)=O)CCC1O | false | CC(C)C1(C)CCC1C | C1CCC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
10,704 | 2.42105 | 2.1198 | 1.38942 | 1.7717 | 64.74 | -0.2566 | -0.025 | 0.2316 | 933.0787 | 0.141273 | -400.991468 | -400.982971 | -400.982027 | -401.024513 | 30.944 | CC(=O)C1(CO)CN1 | CC(=O)C1(CO)CN1 | true | CCC1(C(C)C)CC1 | C1CN1 | 115.132 | 28.5005 | -1.0903 | 3 | 2 |
85,160 | 2.07458 | 1.6883 | 1.02164 | 1.5173 | 74 | -0.2523 | -0.0235 | 0.2289 | 1,172.8299 | 0.145525 | -439.111375 | -439.102108 | -439.101164 | -439.146056 | 33.463 | CC1OC(=N)C1C(C)=O | CC(=O)C1C(=N)OC1C | false | CC(C)C1C(C)CC1C | N=C1CCO1 | 127.143 | 32.4447 | 0.58757 | 3 | 1 |
66,245 | 2.64645 | 1.41063 | 1.2425 | 2.2028 | 70.29 | -0.2519 | 0.083 | 0.3349 | 1,094.5281 | 0.158746 | -460.136512 | -460.127954 | -460.12701 | -460.17013 | 31.777 | CC1(COCO1)C1CO1 | CC1(C2CO2)COCO1 | false | CC1(C2CC2)CCCC1 | C1OCC(C2CO2)O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
65,663 | 3.22577 | 1.23692 | 1.09236 | 3.6022 | 79.78 | -0.2314 | -0.0216 | 0.2098 | 1,171.7785 | 0.17049 | -403.067171 | -403.058575 | -403.057631 | -403.10108 | 32.571 | CC1(CC=O)C2CN1C2 | CC1(CC=O)C2CN1C2 | true | CCCC1(C)C2CC1C2 | C1C2CN1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
85,965 | 3.17688 | 1.13159 | 0.96424 | 1.8388 | 76.68 | -0.2248 | -0.0191 | 0.2057 | 1,296.9673 | 0.16788 | -440.275705 | -440.265807 | -440.264862 | -440.311092 | 36.263 | CN1CC(O)(C1)C(C)=O | CC(=O)C1(O)CN(C)C1 | false | CC1CC(C)(C(C)C)C1 | C1CNC1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
103,166 | 1.99357 | 1.42523 | 1.0828 | 1.3987 | 73.67 | -0.2504 | 0.0515 | 0.3019 | 1,213.5461 | 0.180352 | -461.342068 | -461.331809 | -461.330864 | -461.376802 | 38.479 | CC1(CO)C(O)CC1O | CC1(CO)C(O)CC1O | true | CCC1(C)C(C)CC1C | C1CCC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
53,729 | 3.23212 | 0.72105 | 0.67829 | 3.9805 | 86.94 | -0.2483 | -0.0145 | 0.2338 | 1,758.4707 | 0.167489 | -403.167501 | -403.156137 | -403.155193 | -403.206599 | 39.769 | CC(C)(C)C#CC(N)=O | CC(C)(C)C#CC(N)=O | true | CC(C)CCC(C)(C)C | 125.171 | 36.4254 | 0.5212 | 1 | 1 | |
17,114 | 4.47687 | 1.44762 | 1.36991 | 1.2978 | 74.31 | -0.2612 | 0.0795 | 0.3407 | 985.6934 | 0.179775 | -348.989419 | -348.982163 | -348.981219 | -349.020835 | 28.878 | OCC1CC2CC1C2 | OCC1CC2CC1C2 | true | CCC1CC2CC1C2 | C1CC2CC1C2 | 112.172 | 31.4068 | 1.0248 | 1 | 1 |
71,049 | 3.14524 | 2.17395 | 1.66765 | 2.0115 | 72.92 | -0.2115 | -0.0415 | 0.17 | 816.7558 | 0.125236 | -400.622798 | -400.616511 | -400.615566 | -400.652873 | 26.854 | OC12CC3=CC4C1N4C23 | OC12CC3=CC4C1N4C32 | false | CC12CC3CC4C(C31)C42 | C1=C2CC3C2N2C1C32 | 121.139 | 30.8528 | -0.5038 | 2 | 1 |
121,178 | 2.33957 | 1.01981 | 0.77422 | 4.5349 | 83.35 | -0.2492 | 0.016 | 0.2652 | 1,527.6008 | 0.183039 | -383.266268 | -383.256603 | -383.255659 | -383.301516 | 34.95 | CCCC1CNC1C#N | CCCC1CNC1C#N | true | CCCC1CCC1CC | C1CNC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
21,921 | 3.61406 | 1.92915 | 1.293 | 2.5445 | 52.98 | -0.2485 | -0.0446 | 0.2039 | 855.2525 | 0.082761 | -451.758862 | -451.751481 | -451.750537 | -451.791202 | 25.741 | OCC1=C(O)N=NO1 | OCc1onnc1O | false | CCC1CCCC1C | c1conn1 | 116.076 | 21.8856 | -0.7325 | 5 | 2 |
62,649 | 2.50389 | 1.56383 | 1.42612 | 0.2279 | 89.84 | -0.2732 | 0.0859 | 0.3591 | 1,099.3547 | 0.204582 | -351.096291 | -351.087326 | -351.086382 | -351.128902 | 36.054 | CC1(C)C2C3CC2C13C | CC1(C)C2C3CC2C31C | false | CC1(C)C2C3CC2C31C | C1C2C3CC2C13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
82,526 | 2.30808 | 1.67712 | 1.3555 | 1.826 | 75.26 | -0.2235 | 0.0652 | 0.2887 | 1,047.7746 | 0.157463 | -422.962488 | -422.953917 | -422.952973 | -422.995158 | 33.519 | CC12C(O)C1OC21CC1 | CC12C(O)C1OC21CC1 | true | CC1C2CC3(CC3)C12C | C1C2OC3(CC3)C12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
92,842 | 2.92431 | 1.53904 | 1.27719 | 1.2839 | 76.73 | -0.2301 | 0.0214 | 0.2515 | 1,052.2717 | 0.161175 | -419.192118 | -419.184164 | -419.18322 | -419.224848 | 30.837 | CC1CN=C2NCC2O1 | CC1CN=C2NCC2O1 | true | CC1CCC2CCC2C1 | C1COC2CNC2=N1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
93,091 | 2.03321 | 1.45548 | 0.90212 | 1.1568 | 87.26 | -0.2373 | 0.0188 | 0.2561 | 1,346.6268 | 0.206771 | -388.30712 | -388.2978 | -388.296856 | -388.340817 | 36.43 | CC1CC=CCC(O)C1 | CC1CC=CCC(O)C1 | true | CC1CCCCC(C)C1 | C1=CCCCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
73,414 | 2.66055 | 2.34266 | 1.63442 | 1.6527 | 72.99 | -0.2342 | 0.0776 | 0.3117 | 865.9248 | 0.149562 | -401.890448 | -401.883834 | -401.88289 | -401.920972 | 27.65 | CC12COC3C4C(C13)N24 | CC12COC3C4C(C31)N42 | false | CC12CCC3C4C(C31)C42 | C1OC2C3C1N1C2C31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
1,264 | 8.30661 | 1.07623 | 0.95855 | 5.3033 | 57.35 | -0.2558 | -0.0193 | 0.2366 | 1,120.1118 | 0.088062 | -360.501085 | -360.492639 | -360.491695 | -360.535345 | 27.15 | NC(=O)C#CCO | NC(=O)C#CCO | true | CCCCC(C)C | 99.089 | 24.0562 | -1.5326 | 2 | 2 | |
131,108 | 3.48399 | 1.20771 | 0.92505 | 1.9139 | 67.48 | -0.2615 | -0.0202 | 0.2413 | 1,168.7439 | 0.102799 | -432.885974 | -432.87809 | -432.877146 | -432.919354 | 28.36 | OC(C#N)C1=CC=NN1 | N#CC(O)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 123.115 | 29.1605 | -0.03332 | 3 | 2 |
22,134 | 3.36157 | 0.93564 | 0.85632 | 1.3906 | 78.8 | -0.2411 | 0.0115 | 0.2526 | 1,413.7186 | 0.167326 | -440.234794 | -440.224463 | -440.223519 | -440.270941 | 37.164 | CC(CC1(C)CO1)=NO | CC(CC1(C)CO1)=NO | true | CCC(C)CC1(C)CC1 | C1CO1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
36,712 | 4.2964 | 0.78209 | 0.75269 | 4.3946 | 81.51 | -0.2421 | 0.015 | 0.257 | 1,533.6494 | 0.160646 | -382.080896 | -382.07221 | -382.071266 | -382.115339 | 31.923 | N#CCNC1CC=CC1 | N#CCNC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 122.171 | 35.7777 | 0.81818 | 2 | 1 |
60,443 | 4.38159 | 0.62863 | 0.58416 | 2.9347 | 72.96 | -0.2453 | 0.035 | 0.2803 | 1,878.4181 | 0.167948 | -477.445842 | -477.434805 | -477.433861 | -477.483448 | 38.378 | CC(O)COCC(N)=O | CC(O)COCC(N)=O | true | CC(C)CCCC(C)C | 133.147 | 31.6942 | -1.1309 | 3 | 2 | |
90,564 | 3.1535 | 1.11958 | 0.99301 | 2.8852 | 74.18 | -0.2346 | 0.0285 | 0.2631 | 1,236.0776 | 0.147274 | -439.064327 | -439.055843 | -439.054899 | -439.098076 | 31.533 | CC1OC2C(NC=O)C12 | CC1OC2C(NC=O)C12 | true | CCCC1C2CC(C)C12 | C1OC2CC12 | 127.143 | 30.8127 | -0.4819 | 2 | 1 |
70,076 | 2.60176 | 1.79958 | 1.37819 | 1.8785 | 79.93 | -0.2357 | 0.002 | 0.2377 | 1,003.1945 | 0.160619 | -385.877263 | -385.869779 | -385.868835 | -385.908687 | 30.629 | CC12CC1C=CC1OC21 | CC12CC1C=CC1OC12 | false | CC12CC1CCC1CC12 | C1=CC2OC2C2CC12 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
19,212 | 2.60953 | 2.60914 | 2.17757 | 0.0002 | 77.18 | -0.2136 | 0.0795 | 0.293 | 799.5256 | 0.178374 | -311.80701 | -311.800051 | -311.799107 | -311.838003 | 28.508 | C1CC23CCC12CC3 | C1CC23CCC12CC3 | true | C1CC23CCC12CC3 | C1CC23CCC12CC3 | 108.184 | 32.568 | 2.3406 | 0 | 0 |
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