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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
104,785 | 2.37837 | 1.41581 | 1.1385 | 2.3769 | 81.44 | -0.2302 | 0.0781 | 0.3083 | 1,204.8409 | 0.193101 | -404.289913 | -404.280488 | -404.279544 | -404.323815 | 35.769 | CCC1(CN2CC12)OC | CCC1(OC)CN2CC21 | false | CCC1(CC)CC2CC21 | C1CN2CC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
4,943 | 4.92644 | 1.27053 | 1.10875 | 1.8906 | 79.46 | -0.1953 | 0.0503 | 0.2456 | 1,144.5686 | 0.165985 | -327.972209 | -327.96369 | -327.962745 | -328.005688 | 31.12 | CCN1C=CC(C)=C1 | CCn1ccc(C)c1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 109.172 | 34.843 | 1.81642 | 1 | 0 |
55,111 | 4.28393 | 0.97824 | 0.90698 | 5.27 | 72.62 | -0.2419 | 0.0176 | 0.2596 | 1,303.445 | 0.148189 | -439.085924 | -439.077733 | -439.076789 | -439.11955 | 31.057 | [O-]C(=O)C1CC2(CC2)[NH2+]1 | O=C([O-])C1CC2(CC2)[NH2+]1 | false | CC(C)C1CC2(CC2)C1 | C1CC2(CC2)[NH2+]1 | 127.143 | 27.3024 | -2.3954 | 2 | 1 |
4,483 | 3.65653 | 1.73903 | 1.19483 | 1.8198 | 64.93 | -0.1853 | 0.0384 | 0.2237 | 971.3419 | 0.117992 | -399.828048 | -399.819631 | -399.818687 | -399.860879 | 30.028 | CC1=C(O)OC(N)=C1 | Cc1cc(N)oc1O | false | CC1CC(C)C(C)C1 | c1ccoc1 | 113.116 | 29.5222 | 0.87582 | 3 | 2 |
57,791 | 4.3242 | 0.6471 | 0.5941 | 1.7963 | 89.99 | -0.2415 | 0.0293 | 0.2708 | 1,950.2434 | 0.180951 | -387.048499 | -387.038204 | -387.03726 | -387.086164 | 36.044 | CC(C)C#CC1CCO1 | CC(C)C#CC1CCO1 | true | CC(C)CCC1CCC1 | C1COC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
75,798 | 3.03915 | 1.22486 | 1.03362 | 1.1903 | 75.32 | -0.2426 | -0.0256 | 0.217 | 1,193.0037 | 0.157527 | -423.011702 | -423.002819 | -423.001874 | -423.046257 | 32.413 | CC1C(=O)CC11COC1 | CC1C(=O)CC12COC2 | false | CC1CC2(CCC2)C1C | O=C1CC2(COC2)C1 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
2,907 | 5.83573 | 2.23257 | 1.8583 | 1.6767 | 50.61 | -0.2518 | -0.036 | 0.2157 | 658.1344 | 0.090843 | -360.529678 | -360.523608 | -360.522664 | -360.560282 | 20.771 | O=CC1COC=N1 | O=CC1COC=N1 | true | CCC1CCCC1 | C1=NCCO1 | 99.089 | 24.296 | -0.3876 | 3 | 0 |
34,709 | 3.39097 | 1.70024 | 1.5102 | 1.8551 | 73.11 | -0.2345 | -0.0123 | 0.2222 | 890.062 | 0.113563 | -379.57299 | -379.566306 | -379.565361 | -379.603923 | 26.914 | C#CC1C2C3N=CN1C23 | C#CC1C2C3N=CN1C32 | false | CCC1C2CCC3C1C23 | C1=NC2C3CN1C32 | 118.139 | 34.018 | -0.2873 | 2 | 0 |
51,478 | 3.66245 | 1.06777 | 1.0367 | 3.5123 | 73.99 | -0.2372 | 0.0323 | 0.2695 | 1,209.9156 | 0.149675 | -439.097888 | -439.090032 | -439.089088 | -439.131021 | 29.552 | O=CNC1C2COCC12 | O=CNC1C2COCC21 | false | CCCC1C2CCCC12 | C1OCC2CC12 | 127.143 | 30.7867 | -0.6228 | 2 | 1 |
56,052 | 6.29647 | 0.61212 | 0.58577 | 0.4373 | 82.06 | -0.2494 | -0.0175 | 0.2318 | 1,909.192 | 0.144975 | -439.108914 | -439.099315 | -439.098371 | -439.144823 | 33.496 | CC(=O)OC=NC1CC1 | CC(=O)OC=NC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 127.143 | 33.28 | 0.7402 | 3 | 0 |
74,529 | 3.64031 | 1.34537 | 1.28032 | 1.8372 | 80.53 | -0.2198 | 0.0147 | 0.2345 | 1,076.3464 | 0.159898 | -385.846368 | -385.838768 | -385.837824 | -385.878015 | 30.664 | CC1=CC23CC2(C1)OC3 | CC1=CC23COC2(C1)C3 | false | CC1CC23CCC2(C1)C3 | C1=CC23COC2(C1)C3 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
90,714 | 2.94775 | 1.25305 | 1.23857 | 1.5238 | 85.32 | -0.2358 | 0.0796 | 0.3154 | 1,200.7633 | 0.204492 | -388.276297 | -388.266924 | -388.26598 | -388.309925 | 36.655 | CC1CC2C1OC2(C)C | CC1CC2C1OC2(C)C | true | CC1CC2C1CC2(C)C | C1CC2OCC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
60,084 | 2.37284 | 1.18389 | 1.00187 | 5.2489 | 80.87 | -0.2288 | 0.0246 | 0.2534 | 1,302.0777 | 0.170147 | -399.294577 | -399.284841 | -399.283896 | -399.329284 | 35.484 | CN(C)CC1(CN1)C#N | CN(C)CC1(C#N)CN1 | false | CCC1(CC(C)C)CC1 | C1CN1 | 125.175 | 34.9007 | -0.58642 | 3 | 1 |
2,085 | 5.03048 | 2.70264 | 1.87228 | 5.7583 | 50.52 | -0.2791 | 0.0416 | 0.3207 | 652.3257 | 0.103543 | -381.635659 | -381.62967 | -381.628726 | -381.665914 | 21.338 | O=C1OCCCO1 | O=C1OCCCO1 | true | CC1CCCCC1 | O=C1OCCCO1 | 102.089 | 21.917 | 0.5433 | 3 | 0 |
75,395 | 2.33994 | 1.65102 | 1.15337 | 0.4925 | 89.69 | -0.2128 | 0.0187 | 0.2315 | 1,152.3391 | 0.184299 | -349.952833 | -349.944467 | -349.943522 | -349.985802 | 33.129 | CC1=CCC=CC2CC12 | CC1=CCC=CC2CC12 | true | CC1CCCCC2CC12 | C1=CC2CC2C=CC1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
34,237 | 3.31029 | 1.58789 | 1.37 | 5.3302 | 76.72 | -0.2528 | 0.0219 | 0.2747 | 961.7079 | 0.139831 | -380.842511 | -380.835994 | -380.83505 | -380.873302 | 26.859 | N#CC12CC3CC1NC23 | N#CC12CC3CC1NC32 | false | CCC12CC3CC1CC32 | C1C2CC3C1NC23 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
74,438 | 2.87628 | 1.51486 | 1.29206 | 1.6229 | 83.64 | -0.2276 | 0.0197 | 0.2473 | 1,097.4118 | 0.183181 | -387.107102 | -387.098866 | -387.097921 | -387.139226 | 33.201 | CC1=CC2(C)CC1CO2 | CC1=CC2(C)CC1CO2 | true | CC1CC2(C)CCC1C2 | C1=CC2CC1CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
4,141 | 3.49527 | 1.75005 | 1.41577 | 2.1516 | 58.5 | -0.2482 | 0.0037 | 0.2519 | 864.2011 | 0.093564 | -435.592515 | -435.585356 | -435.584412 | -435.623896 | 26.671 | ON=C1C2OC1C2O | ON=C1C2OC1C2O | true | CCC1C2CC1C2C | N=C1C2CC1O2 | 115.088 | 23.8893 | -1.0415 | 4 | 2 |
100,248 | 2.00989 | 1.30312 | 1.09883 | 4.1582 | 72.53 | -0.2589 | -0.0492 | 0.2097 | 1,215.4177 | 0.143381 | -439.096201 | -439.085763 | -439.084819 | -439.132302 | 35.981 | COC(C)(CC#N)C=O | COC(C)(C=O)CC#N | false | CCCC(C)(CC)CC | 127.143 | 31.708 | 0.50408 | 3 | 0 | |
46 | 16.79477 | 6.71015 | 5.86781 | 1.3894 | 34.64 | -0.239 | 0.0775 | 0.3166 | 263.966 | 0.085106 | -193.034988 | -193.030356 | -193.029411 | -193.061689 | 15.679 | OC1CC1 | OC1CC1 | true | CC1CC1 | C1CC1 | 58.08 | 15.2408 | 0.1411 | 1 | 1 |
98,307 | 2.52455 | 1.19306 | 0.8681 | 2.7688 | 72.56 | -0.2632 | 0.0027 | 0.2659 | 1,351.5406 | 0.157324 | -460.177958 | -460.168079 | -460.167135 | -460.213831 | 34.837 | COC(=O)C(O)C1CC1 | COC(=O)C(O)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
100,041 | 2.98808 | 1.03794 | 0.96803 | 1.0471 | 85.99 | -0.2197 | 0.0647 | 0.2844 | 1,393.1082 | 0.214661 | -405.514241 | -405.503315 | -405.50237 | -405.54972 | 41.042 | CCC(C)(O)C1CN1C | CCC(C)(O)C1CN1C | true | CCC(C)(C)C1CC1C | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
27,429 | 2.70142 | 1.73393 | 1.23345 | 4.7958 | 70.5 | -0.2525 | -0.1045 | 0.148 | 992.5726 | 0.101191 | -432.896561 | -432.889026 | -432.888082 | -432.928667 | 27.57 | CC1=NC(=O)N=CC=N1 | Cc1nccnc(=O)n1 | false | CC1CCCCC(C)C1 | O=c1nccncn1 | 123.115 | 30.834 | -0.45978 | 4 | 0 |
21,025 | 3.72369 | 2.08339 | 1.35894 | 2.4152 | 63.82 | -0.2152 | 0.0143 | 0.2295 | 879.7867 | 0.120015 | -396.026159 | -396.018278 | -396.017334 | -396.058669 | 27.193 | CN1C=NN(C)C1=O | Cn1cnn(C)c1=O | false | CC1CCC(C)C1C | O=c1[nH]cn[nH]1 | 113.12 | 28.449 | -0.8812 | 4 | 0 |
100,844 | 2.03109 | 1.18509 | 0.7875 | 3.0189 | 78.86 | -0.2516 | -0.0319 | 0.2197 | 1,423.6621 | 0.154687 | -422.994079 | -422.983248 | -422.982304 | -423.030752 | 37.87 | CC(CO)C(C=O)C#C | C#CC(C=O)C(C)CO | false | CCC(C)C(CC)CC | 126.155 | 34.6368 | 0.0631 | 2 | 1 | |
86,669 | 2.34821 | 1.25643 | 1.03416 | 4.5106 | 84.22 | -0.2351 | 0.0334 | 0.2685 | 1,287.6103 | 0.19225 | -404.375962 | -404.365708 | -404.364764 | -404.411532 | 37.481 | CC1CN(C=O)C1(C)C | CC1CN(C=O)C1(C)C | true | CCC1CC(C)C1(C)C | C1CNC1 | 127.187 | 36.013 | 0.8731 | 1 | 0 |
91,828 | 3.71106 | 1.15945 | 1.04903 | 3.83 | 76.82 | -0.2533 | 0.0276 | 0.2809 | 1,180.452 | 0.148139 | -401.95853 | -401.950219 | -401.949275 | -401.992048 | 31.306 | CC1CC2(CC2O1)C#N | CC1CC2(C#N)CC2O1 | false | CCC12CC(C)CC1C2 | C1CC2CC2O1 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
69,650 | 3.94347 | 1.11736 | 1.03199 | 2.1894 | 82.53 | -0.2412 | 0.0714 | 0.3126 | 1,243.9236 | 0.182347 | -387.042856 | -387.03433 | -387.033386 | -387.076234 | 32.86 | CC12CC1C1(COC1)C2 | CC12CC1C1(COC1)C2 | true | CC12CC1C1(CCC1)C2 | C1C2CC3(COC3)C12 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
80,443 | 2.22044 | 1.46955 | 1.21591 | 0.1149 | 92.39 | -0.2072 | 0.0332 | 0.2404 | 1,208.2697 | 0.205281 | -351.174289 | -351.164683 | -351.163739 | -351.208133 | 36.764 | CC1C2CC(C)=C(C)C12 | CC1=C(C)C2C(C)C2C1 | false | CC1CC2C(C)C2C1C | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
104,572 | 3.06378 | 1.1484 | 0.99259 | 1.6878 | 66.88 | -0.2602 | -0.0541 | 0.2061 | 1,186.3663 | 0.12271 | -475.046266 | -475.03753 | -475.036585 | -475.080132 | 31.824 | OCC1(CC(=O)N1)C=O | O=CC1(CO)CC(=O)N1 | false | CCC1(CC)CC(C)C1 | O=C1CCN1 | 129.115 | 28.6405 | -1.5637 | 3 | 2 |
65,601 | 3.55691 | 1.17635 | 1.16224 | 2.7469 | 74.77 | -0.2521 | -0.0229 | 0.2292 | 1,127.2766 | 0.158591 | -423.034862 | -423.026554 | -423.02561 | -423.067727 | 31.884 | CC1(CC2OC2C1)C=O | CC1(C=O)CC2OC2C1 | false | CCC1(C)CC2CC2C1 | C1CC2OC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
95,457 | 2.83172 | 1.43763 | 1.02648 | 2.2315 | 78.75 | -0.2287 | 0.0161 | 0.2448 | 1,177.0325 | 0.160346 | -419.188689 | -419.180128 | -419.179184 | -419.222183 | 31.879 | OC1CCN=C1N1CC1 | OC1CCN=C1N1CC1 | true | CC1CCCC1C1CC1 | C1CN=C(N2CC2)C1 | 126.159 | 34.4988 | -0.5349 | 3 | 1 |
23,271 | 2.65437 | 1.50005 | 1.08151 | 2.0947 | 67.08 | -0.2526 | -0.0043 | 0.2483 | 1,085.7245 | 0.123683 | -474.964352 | -474.956284 | -474.95534 | -474.997386 | 30.504 | ON=C1CC2OC2C1O | ON=C1CC2OC2C1O | true | CCC1CC2CC2C1C | N=C1CC2OC2C1 | 129.115 | 28.5063 | -0.6514 | 4 | 2 |
52,772 | 3.61072 | 1.04085 | 0.89417 | 3.1659 | 82.24 | -0.2324 | 0.0347 | 0.2671 | 1,341.1282 | 0.14672 | -401.84731 | -401.838338 | -401.837393 | -401.882346 | 33.036 | CC#CC1(O)C2CC1N2 | CC#CC1(O)C2CC1N2 | true | CCCC1(C)C2CC1C2 | C1C2CC1N2 | 123.155 | 33.7285 | -0.5151 | 2 | 2 |
101,686 | 2.58109 | 0.90824 | 0.83693 | 1.2445 | 89.04 | -0.2587 | 0.0794 | 0.3381 | 1,563.4141 | 0.226965 | -389.48197 | -389.470958 | -389.470014 | -389.517997 | 41.135 | CC(CO)CC1(C)CC1 | CC(CO)CC1(C)CC1 | true | CCC(C)CC1(C)CC1 | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
117,993 | 3.39311 | 0.72336 | 0.68769 | 2.699 | 79.57 | -0.2666 | 0.0275 | 0.2941 | 1,688.3404 | 0.181473 | -420.41038 | -420.39941 | -420.398465 | -420.446937 | 38.831 | CC(CCO)C(N)C#N | CC(CCO)C(N)C#N | true | CCCC(C)C(C)CC | 128.175 | 34.4552 | -0.14422 | 3 | 2 | |
25,244 | 3.32898 | 1.71172 | 1.13993 | 2.5925 | 71.35 | -0.2333 | -0.0312 | 0.2021 | 983.8933 | 0.104778 | -432.895574 | -432.888998 | -432.888053 | -432.926525 | 25.422 | N=C1NCC2=C1OC=N2 | N=C1NCc2ncoc21 | false | CC1CCC2CCCC12 | N=C1NCc2ncoc21 | 123.115 | 30.1714 | 0.10317 | 3 | 2 |
101,276 | 2.63167 | 0.98312 | 0.85517 | 2.0901 | 85.51 | -0.24 | 0.0496 | 0.2896 | 1,465.0075 | 0.179662 | -387.04582 | -387.035432 | -387.034488 | -387.081436 | 38.393 | CCC(O)C1CC1C#C | C#CC1CC1C(O)CC | false | CCC(C)C1CC1CC | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
129,523 | 5.28083 | 1.01304 | 0.88198 | 4.8142 | 61.63 | -0.2527 | -0.0261 | 0.2266 | 1,220.8377 | 0.091708 | -482.261189 | -482.253494 | -482.25255 | -482.294473 | 27.544 | NC(=O)NC1=NNN=N1 | NC(=O)Nc1nn[nH]n1 | false | CC(C)CC1CCCC1 | c1nn[nH]n1 | 128.095 | 27.3838 | -1.3097 | 4 | 3 |
53,976 | 2.61636 | 1.12548 | 0.9561 | 2.2839 | 77.78 | -0.2519 | -0.0221 | 0.2298 | 1,315.1716 | 0.166426 | -440.308689 | -440.297909 | -440.296964 | -440.345277 | 38.264 | CC(=O)C(C)(C)OC=N | CC(=O)C(C)(C)OC=N | true | CCCC(C)(C)C(C)C | 129.159 | 34.6287 | 0.97767 | 3 | 1 | |
50,408 | 2.12372 | 1.73073 | 1.11108 | 2.7312 | 82.06 | -0.2282 | -0.0181 | 0.2101 | 1,125.5881 | 0.159037 | -385.89815 | -385.889785 | -385.88884 | -385.932 | 31.608 | O=CC1CC=CC11CC1 | O=CC1CC=CC12CC2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CC2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
98,634 | 5.07078 | 0.77591 | 0.74419 | 3.6573 | 77.69 | -0.2473 | -0.0234 | 0.2239 | 1,560.7135 | 0.156421 | -423.060977 | -423.05139 | -423.050446 | -423.097095 | 34.078 | CCC(=O)C1CC(=O)C1 | CCC(=O)C1CC(=O)C1 | true | CCC(C)C1CC(C)C1 | O=C1CCC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
98,461 | 2.15598 | 1.31514 | 0.93452 | 2.0431 | 79.4 | -0.2418 | -0.0095 | 0.2323 | 1,333.8942 | 0.180534 | -424.236485 | -424.226374 | -424.225429 | -424.271806 | 37.114 | CCC(=O)C1(CO)CC1 | CCC(=O)C1(CO)CC1 | true | CCC(C)C1(CC)CC1 | C1CC1 | 128.171 | 34.0508 | 0.738 | 2 | 1 |
20,405 | 4.83169 | 2.06467 | 1.48591 | 2.1446 | 67.17 | -0.1868 | 0.0273 | 0.2141 | 807.614 | 0.123648 | -358.85262 | -358.84647 | -358.845526 | -358.882657 | 24.261 | C1CC2=NNC=C2N1 | c1[nH]nc2c1NCC2 | false | C1CC2CCCC2C1 | c1[nH]nc2c1NCC2 | 109.132 | 30.7814 | 0.3777 | 2 | 2 |
84,984 | 2.43535 | 1.31047 | 1.07469 | 2.0789 | 78.21 | -0.2353 | -0.0164 | 0.2188 | 1,222.5033 | 0.180885 | -424.266901 | -424.257274 | -424.25633 | -424.300977 | 36.687 | CC1(C)CC(O)CC1=O | CC1(C)CC(O)CC1=O | true | CC1CC(C)C(C)(C)C1 | O=C1CCCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
14,588 | 7.46949 | 0.6638 | 0.64884 | 2.297 | 67.65 | -0.2646 | -0.0404 | 0.2241 | 1,616.8307 | 0.092871 | -361.451796 | -361.443053 | -361.442108 | -361.488245 | 28.274 | O=CCC#CCC#N | N#CCC#CCC=O | false | CCCCCCCC | 107.112 | 28.687 | 0.49248 | 2 | 0 | |
28,867 | 2.37723 | 1.80122 | 1.03861 | 3.5679 | 82.28 | -0.2277 | -0.0112 | 0.2165 | 1,135.0629 | 0.149187 | -398.210928 | -398.202251 | -398.201306 | -398.243903 | 32.789 | CC1=C(C)C(N)=NC=N1 | Cc1ncnc(N)c1C | false | CC1CCCC(C)C1C | c1cncnc1 | 123.159 | 35.9184 | 0.67564 | 3 | 1 |
73,805 | 2.43649 | 1.30078 | 0.96681 | 2.9314 | 87.18 | -0.2237 | -0.0223 | 0.2014 | 1,292.0754 | 0.180923 | -387.131645 | -387.121781 | -387.120837 | -387.166856 | 35.573 | CC1=C(C)C(CC1)C=O | CC1=C(C)C(C=O)CC1 | false | CCC1CCC(C)C1C | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
17,785 | 5.81114 | 1.14628 | 1.12091 | 0.9515 | 76.49 | -0.2472 | 0.0969 | 0.344 | 1,164.5817 | 0.177515 | -348.94928 | -348.941452 | -348.940508 | -348.981986 | 29.608 | CCOC1C2CC1C2 | CCOC1C2CC1C2 | true | CCCC1C2CC1C2 | C1C2CC1C2 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
114,459 | 4.76829 | 1.16008 | 1.08886 | 0.5578 | 66.91 | -0.2431 | 0.0621 | 0.3052 | 1,106.4445 | 0.136559 | -458.882929 | -458.875828 | -458.874884 | -458.914669 | 28.116 | OCC1OC2C3OC2C13 | OCC1OC2C3OC2C13 | true | CCC1CC2C3CC2C13 | C1OC2C3OC2C13 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
81,629 | 4.1019 | 0.86205 | 0.81198 | 2.5701 | 76.9 | -0.2506 | -0.0232 | 0.2274 | 1,427.5334 | 0.158462 | -422.973148 | -422.96456 | -422.963616 | -423.007605 | 32.106 | OC1C2CC1C2CC=O | O=CCC1C2CC1C2O | false | CCCC1C2CC1C2C | C1C2CC1C2 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
130,742 | 3.33344 | 1.37952 | 1.05838 | 2.8128 | 67.52 | -0.2346 | -0.0065 | 0.228 | 1,095.9421 | 0.113736 | -453.962881 | -453.955481 | -453.954537 | -453.995708 | 27.273 | O=C1OC=NN1C1CC1 | O=c1ocnn1C1CC1 | false | CC1CCCC1C1CC1 | O=c1ocnn1C1CC1 | 126.115 | 29.034 | 0.1712 | 4 | 0 |
63,259 | 2.66283 | 1.31989 | 1.09536 | 4.4433 | 68.81 | -0.2361 | -0.0899 | 0.1462 | 1,133.7137 | 0.133294 | -459.002773 | -458.99401 | -458.993065 | -459.036154 | 33.164 | CC1(O)CC(=O)C(=O)C1 | CC1(O)CC(=O)C(=O)C1 | true | CC1CC(C)(C)CC1C | O=C1CCCC1=O | 128.127 | 29.8718 | -0.3306 | 3 | 1 |
24,121 | 4.69246 | 0.9616 | 0.91243 | 1.7148 | 74.13 | -0.241 | 0.0028 | 0.2439 | 1,303.2533 | 0.138026 | -418.010443 | -418.002642 | -418.001698 | -418.044558 | 28.414 | C(C1CN1)C1=NC=CO1 | c1coc(CC2CN2)n1 | false | C1CCC(CC2CC2)C1 | c1coc(CC2CN2)n1 | 124.143 | 31.9977 | 0.1889 | 3 | 1 |
80,222 | 2.29157 | 1.57576 | 1.20996 | 5.584 | 67.65 | -0.2654 | -0.0424 | 0.223 | 1,054.7692 | 0.110518 | -457.767731 | -457.759484 | -457.758539 | -457.800906 | 29.599 | CC1C2OC(=O)C12C=O | CC1C2OC(=O)C12C=O | true | CCC12C(C)CC1C2C | O=C1OC2CC12 | 126.111 | 27.541 | -0.2532 | 3 | 0 |
18,003 | 4.26803 | 1.73939 | 1.48125 | 3.3381 | 57.32 | -0.2536 | -0.0391 | 0.2144 | 836.1679 | 0.106234 | -419.627027 | -419.620211 | -419.619266 | -419.658737 | 24.387 | O=CC1OC2COC12 | O=CC1OC2COC12 | true | CCC1CC2CCC12 | C1OC2COC12 | 114.1 | 24.465 | -0.6485 | 3 | 0 |
21,445 | 3.38293 | 2.57368 | 1.46166 | 2.2456 | 49.95 | -0.3165 | -0.0974 | 0.2191 | 732.6491 | 0.046269 | -466.569063 | -466.562679 | -466.561735 | -466.600591 | 22.069 | N=C1ON=NOC1=O | N=c1onnoc1=O | false | CC1CCCCC1C | N=c1onnoc1=O | 115.048 | 18.6887 | -1.49773 | 6 | 1 |
83,739 | 2.58012 | 1.57104 | 1.31349 | 1.4113 | 81.62 | -0.2323 | 0.0851 | 0.3174 | 1,082.0894 | 0.183186 | -387.062468 | -387.054127 | -387.053183 | -387.095252 | 32.752 | CC1C2OCC3(CC3)C12 | CC1C2OCC3(CC3)C12 | true | CC1C2CCC3(CC3)C12 | C1C2OCC3(CC3)C12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
11,771 | 4.64468 | 1.75381 | 1.59732 | 5.0171 | 65.55 | -0.2639 | 0.0133 | 0.2772 | 818.7848 | 0.120903 | -362.650529 | -362.644294 | -362.64335 | -362.680751 | 24.666 | N#CC12CC(C1)CO2 | N#CC12CC(CO1)C2 | false | CCC12CCC(C1)C2 | C1OC2CC1C2 | 109.128 | 27.02 | 0.68898 | 2 | 0 |
79,945 | 2.06846 | 1.88513 | 1.49754 | 2.8278 | 77.8 | -0.2298 | -0.0651 | 0.1648 | 998.1093 | 0.146873 | -401.947764 | -401.939298 | -401.938354 | -401.980402 | 32.118 | CN1C2C=CC(=O)C12C | CN1C2C=CC(=O)C21C | false | CC1CCC2C(C)C12C | O=C1C=CC2NC12 | 123.155 | 34.103 | 0.198 | 2 | 0 |
29,820 | 3.14092 | 1.37059 | 0.96141 | 4.8152 | 81.6 | -0.1868 | -0.0342 | 0.1526 | 1,184.4304 | 0.137528 | -418.072141 | -418.063596 | -418.062652 | -418.105881 | 31.72 | CN1C=C(N)C=CC1=O | Cn1cc(N)ccc1=O | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 124.143 | 36.0954 | -0.0325 | 3 | 1 |
112,981 | 4.68382 | 0.76678 | 0.72058 | 2.1441 | 83.94 | -0.229 | 0.0766 | 0.3056 | 1,626.4821 | 0.193875 | -404.296769 | -404.287355 | -404.28641 | -404.331658 | 35.094 | OCC1CC(C1)N1CC1 | OCC1CC(N2CC2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(N2CC2)C1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
104,955 | 2.03233 | 1.5651 | 1.04373 | 2.7816 | 83.21 | -0.2598 | -0.0568 | 0.203 | 1,204.9788 | 0.1565 | -385.864028 | -385.854347 | -385.853403 | -385.898751 | 35.774 | CCC1(CC1)C(=O)C#C | C#CC(=O)C1(CC)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
64,167 | 2.20091 | 1.47495 | 1.35624 | 2.3823 | 75.74 | -0.2399 | 0.0118 | 0.2517 | 1,086.1453 | 0.157288 | -419.198864 | -419.18922 | -419.188275 | -419.232652 | 36.281 | CC1(C)NCC1(O)C#N | CC1(C)NCC1(O)C#N | true | CCC1(C)CCC1(C)C | C1CNC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
78,820 | 3.00819 | 1.49302 | 1.21238 | 4.4973 | 75.45 | -0.2604 | 0.0063 | 0.2666 | 1,048.4326 | 0.137012 | -380.815336 | -380.807894 | -380.80695 | -380.847167 | 28.933 | CC1C2C3C1C(C#N)N23 | CC1C2C(C#N)N3C1C23 | false | CCC1C2C(C)C3C1C23 | C1C2CN3C1C23 | 120.155 | 31.47 | 0.21088 | 2 | 0 |
30,959 | 2.44681 | 1.39957 | 0.93816 | 3.848 | 74.74 | -0.1777 | 0.0488 | 0.2264 | 1,237.0877 | 0.137092 | -451.335986 | -451.326937 | -451.325993 | -451.369724 | 33.555 | CNC1=C(N)NC(=N)O1 | CNc1oc(=N)[nH]c1N | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 128.135 | 32.8725 | -0.28893 | 4 | 4 |
5,166 | 5.29579 | 1.37688 | 1.16879 | 0.9021 | 69.81 | -0.2069 | -0.0295 | 0.1775 | 991.1093 | 0.119752 | -362.70942 | -362.702017 | -362.701072 | -362.74254 | 26.488 | O=CCC1=CC=CN1 | O=CCc1ccc[nH]1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 109.128 | 30.5607 | 0.7561 | 1 | 1 |
20,311 | 5.98925 | 1.38883 | 1.13522 | 2.5495 | 68.13 | -0.2351 | 0.026 | 0.2612 | 985.6551 | 0.10846 | -341.572035 | -341.564836 | -341.563892 | -341.604843 | 26.227 | C#CCC1=CC=NN1 | C#CCc1ccn[nH]1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 106.128 | 31.1247 | 0.5854 | 1 | 1 |
24,698 | 3.61212 | 1.59975 | 1.13992 | 0.9397 | 81.2 | -0.2374 | -0.0446 | 0.1928 | 1,042.5975 | 0.140424 | -380.943446 | -380.93684 | -380.935895 | -380.97444 | 26.358 | C1CC2=NC=CN=C2C1 | c1cnc2c(n1)CCC2 | false | C1CCC2CCCC2C1 | c1cnc2c(n1)CCC2 | 120.155 | 34.057 | 0.9653 | 2 | 0 |
43,994 | 2.85476 | 1.70767 | 1.53579 | 5.1523 | 67.27 | -0.2438 | 0.0028 | 0.2466 | 917.4813 | 0.125995 | -437.860705 | -437.853707 | -437.852763 | -437.892144 | 27.66 | O=C1OC23CC12NCC3 | O=C1OC23CCNC12C3 | false | CC1CC23CCCC12C3 | O=C1OC23CCNC12C3 | 125.127 | 28.7907 | -0.5822 | 3 | 1 |
65,279 | 4.22544 | 0.74382 | 0.7154 | 3.8785 | 77.58 | -0.2539 | -0.029 | 0.2249 | 1,610.4137 | 0.14492 | -439.092988 | -439.0835 | -439.082556 | -439.128242 | 33.697 | CC1(CC1)N=COC=O | CC1(N=COC=O)CC1 | false | CCCCCC1(C)CC1 | C1CC1 | 127.143 | 33.28 | 0.7402 | 3 | 0 |
60,468 | 4.72447 | 0.60894 | 0.56338 | 2.4896 | 80.23 | -0.2474 | 0.073 | 0.3204 | 1,982.6234 | 0.192431 | -441.441915 | -441.431398 | -441.430453 | -441.47866 | 37.464 | CC(O)COCC1CN1 | CC(O)COCC1CN1 | true | CC(C)CCCC1CC1 | C1CN1 | 131.175 | 34.2905 | -0.6444 | 3 | 2 |
122,109 | 3.04781 | 0.68686 | 0.58866 | 1.7369 | 84.33 | -0.2481 | -0.0216 | 0.2265 | 1,955.6351 | 0.202009 | -425.430973 | -425.419393 | -425.418449 | -425.469518 | 39.257 | CCC(CCOC)C=O | CCC(C=O)CCOC | false | CCCCC(CC)CC | 130.187 | 36.338 | 1.248 | 2 | 0 | |
61,535 | 3.53595 | 0.92332 | 0.86427 | 3.0015 | 72.62 | -0.2707 | 0.0017 | 0.2725 | 1,367.7984 | 0.146024 | -439.07367 | -439.064282 | -439.063338 | -439.108164 | 34.823 | OC(CC1(O)CC1)C#N | N#CC(O)CC1(O)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 127.143 | 30.4206 | -0.21412 | 3 | 2 |
131,424 | 4.21284 | 0.98418 | 0.80173 | 1.8828 | 64.42 | -0.2664 | -0.0221 | 0.2443 | 1,297.5147 | 0.089452 | -452.754728 | -452.74701 | -452.746066 | -452.788121 | 27.665 | OC1=NOC(CC#N)=C1 | N#CCc1cc(O)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 124.099 | 27.4848 | 0.44628 | 4 | 1 |
70,363 | 2.68893 | 1.8079 | 1.38777 | 2.8729 | 73.71 | -0.2367 | 0.0683 | 0.305 | 992.4438 | 0.160273 | -423.00486 | -422.997324 | -422.996379 | -423.036559 | 29.919 | CC12OC1CC1COC21 | CC12OC1CC1COC12 | false | CC12CC1CC1CCC12 | C1OC2C1CC1OC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
120,256 | 3.00801 | 0.97313 | 0.85249 | 2.3098 | 82.16 | -0.2246 | 0.0788 | 0.3034 | 1,436.4599 | 0.19391 | -404.295932 | -404.286309 | -404.285365 | -404.330742 | 35.915 | CC1C2NC2C1CCO | CC1C(CCO)C2NC12 | false | CCCC1C(C)C2CC12 | C1CC2NC12 | 127.187 | 35.0685 | -0.0249 | 2 | 2 |
29,190 | 3.09691 | 1.35333 | 0.94795 | 5.2816 | 81.13 | -0.1978 | -0.0141 | 0.1837 | 1,195.6563 | 0.138197 | -418.091852 | -418.083674 | -418.08273 | -418.124127 | 32.082 | CC1=CNC(=O)C=C1N | Cc1c[nH]c(=O)cc1N | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 124.143 | 36.2121 | 0.26552 | 2 | 2 |
41,457 | 2.96721 | 2.18719 | 1.67758 | 0.812 | 67.59 | -0.2319 | 0.0304 | 0.2623 | 820.8197 | 0.126117 | -437.723339 | -437.717297 | -437.716353 | -437.753369 | 25.549 | C1OC23COC4C2NC134 | C1OC23COC4C2NC143 | false | C1CC23CCC24CC3C14 | C1OC23COC4C2NC143 | 125.127 | 28.0777 | -1.1216 | 3 | 1 |
77,234 | 3.2431 | 1.0942 | 0.91721 | 2.1321 | 69.29 | -0.2496 | -0.0403 | 0.2093 | 1,257.2055 | 0.132221 | -458.953729 | -458.94435 | -458.943406 | -458.98961 | 32.026 | CC1C(OC1C=O)C=O | CC1C(C=O)OC1C=O | false | CCC1CC(CC)C1C | C1COC1 | 128.127 | 29.953 | -0.2123 | 3 | 0 |
24,517 | 4.12499 | 1.71338 | 1.21056 | 2.5384 | 71.27 | -0.2547 | -0.0402 | 0.2145 | 919.4103 | 0.09411 | -415.688884 | -415.683266 | -415.682321 | -415.718843 | 22.42 | O1C=NC2=C1C=CN=C2 | c1cc2ocnc2cn1 | false | C1CCC2CCCC2C1 | c1cc2ocnc2cn1 | 120.111 | 31.804 | 1.2228 | 3 | 0 |
130,039 | 3.3044 | 1.66945 | 1.11754 | 2.795 | 73.82 | -0.2187 | -0.0066 | 0.2122 | 1,013.0279 | 0.11742 | -413.019723 | -413.012882 | -413.011938 | -413.050664 | 27.276 | NC1=NCC2=CNN=C12 | NC1=NCc2c[nH]nc21 | false | CC1CCC2CCCC12 | C1=NCc2c[nH]nc21 | 122.131 | 33.0161 | -0.3714 | 3 | 2 |
115,705 | 2.65927 | 1.00456 | 0.89044 | 2.7505 | 81.31 | -0.2442 | 0.0625 | 0.3067 | 1,444.2332 | 0.204909 | -425.402478 | -425.392165 | -425.39122 | -425.439451 | 37.559 | CC(C)C1COC1CO | CC(C)C1COC1CO | true | CCC1CCC1C(C)C | C1COC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
15,354 | 6.14942 | 0.89393 | 0.84505 | 4.3292 | 69.4 | -0.2751 | 0.0339 | 0.309 | 1,320.5713 | 0.141667 | -363.855168 | -363.846487 | -363.845543 | -363.889166 | 30.586 | OCC1CC1CC#N | N#CCC1CC1CO | false | CCCC1CC1CC | C1CC1 | 111.144 | 28.9128 | 0.52848 | 2 | 1 |
25,528 | 4.58023 | 0.89285 | 0.80322 | 2.738 | 66.59 | -0.2281 | -0.0415 | 0.1866 | 1,354.2562 | 0.099509 | -473.845431 | -473.837372 | -473.836428 | -473.879556 | 28.371 | N=C1OC=C(CC=O)O1 | N=c1occ(CC=O)o1 | false | CCCC1CCC(C)C1 | N=c1occo1 | 127.099 | 26.5967 | 0.09347 | 4 | 1 |
58,856 | 2.40206 | 1.51598 | 1.27508 | 2.0628 | 72.52 | -0.2531 | -0.031 | 0.2221 | 1,072.9939 | 0.146333 | -439.056444 | -439.047728 | -439.046783 | -439.090004 | 32.748 | CC(O)C12CN1CC2=O | CC(O)C12CN1CC2=O | true | CC(C)C12CC1CC2C | O=C1CN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
17,625 | 3.84587 | 1.35332 | 1.22077 | 1.6223 | 70.76 | -0.2625 | 0.0762 | 0.3386 | 1,082.8988 | 0.175478 | -386.122739 | -386.113683 | -386.112739 | -386.156126 | 33.62 | CC(C)C(O)C1CO1 | CC(C)C(O)C1CO1 | true | CC(C)C(C)C1CC1 | C1CO1 | 116.16 | 30.5848 | 0.4021 | 2 | 1 |
127,641 | 2.8486 | 1.55307 | 1.01602 | 2.8576 | 73.76 | -0.2514 | -0.0288 | 0.2226 | 1,111.2172 | 0.12606 | -434.125785 | -434.117343 | -434.116399 | -434.159306 | 30.707 | CN1N=CC=C1C(N)=O | Cn1nccc1C(N)=O | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 125.131 | 31.7259 | -0.481 | 3 | 1 |
46,970 | 3.04857 | 1.74582 | 1.19372 | 4.1324 | 69.43 | -0.2402 | 0.0057 | 0.2459 | 987.1338 | 0.128779 | -434.124512 | -434.117578 | -434.116634 | -434.1562 | 26.375 | O=C1NCC2CN=CN12 | O=C1NCC2CN=CN12 | true | CC1CCC2CCCC12 | O=C1NCC2CN=CN12 | 125.131 | 32.3847 | -0.5779 | 2 | 1 |
11,479 | 3.43843 | 1.51069 | 1.40086 | 3.5125 | 63.59 | -0.2417 | 0.0639 | 0.3056 | 965.0761 | 0.154273 | -422.073184 | -422.065044 | -422.0641 | -422.105995 | 30.106 | OCC1CC(O)CO1 | OCC1CC(O)CO1 | true | CCC1CCC(C)C1 | C1CCOC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
84,700 | 2.94237 | 1.73058 | 1.46349 | 2.4811 | 67.85 | -0.248 | -0.0028 | 0.2452 | 931.0118 | 0.138452 | -458.966321 | -458.959341 | -458.958397 | -458.997543 | 28.027 | OC1C=CC2COC1O2 | OC1C=CC2COC1O2 | true | CC1CCC2CCC1C2 | C1=CC2COC(C1)O2 | 128.127 | 29.7598 | -0.3414 | 3 | 1 |
118,970 | 2.46109 | 1.0438 | 0.98223 | 1.9569 | 82.54 | -0.2402 | 0.0794 | 0.3196 | 1,403.5295 | 0.203257 | -425.402956 | -425.392367 | -425.391423 | -425.438676 | 38.167 | COCC1(C)COC1C | COCC1(C)COC1C | true | CCCC1(C)CCC1C | C1COC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
80,103 | 2.70316 | 1.53212 | 1.26026 | 2.9098 | 74.83 | -0.2438 | -0.0078 | 0.236 | 1,026.6697 | 0.125422 | -396.939539 | -396.931464 | -396.93052 | -396.972112 | 30.11 | CC1C2N=CNC12C#N | CC1C2N=CNC12C#N | true | CCC12CCCC1C2C | C1=NC2CC2N1 | 121.143 | 32.9237 | -0.10142 | 3 | 1 |
67,354 | 3.00187 | 1.95084 | 1.36066 | 1.4968 | 66 | -0.2414 | 0.0052 | 0.2465 | 899.295 | 0.113624 | -453.877968 | -453.871131 | -453.870187 | -453.908916 | 27.648 | NC12C3OC1C3OC2=N | N=C1OC2C3OC2C13N | false | CC1CC2C3CC2C13C | N=C1OC2C3OC2C13 | 126.115 | 28.1791 | -1.15903 | 4 | 2 |
63,089 | 2.64716 | 1.41312 | 1.23736 | 3.8621 | 79.4 | -0.2353 | 0.0318 | 0.2671 | 1,120.0374 | 0.171809 | -403.192054 | -403.183357 | -403.182412 | -403.224913 | 33.656 | CC1(C)C2CNC(=O)C12 | CC1(C)C2CNC(=O)C21 | false | CC1CCC2C1C2(C)C | O=C1NCC2CC12 | 125.171 | 33.7707 | 0.3884 | 1 | 1 |
25,017 | 3.96638 | 1.12169 | 0.93937 | 3.4243 | 78.5 | -0.1835 | 0.0325 | 0.2159 | 1,244.0863 | 0.136907 | -418.021763 | -418.01353 | -418.012586 | -418.055225 | 30.802 | N=C1NC=C(O1)C1CC1 | N=c1[nH]cc(C2CC2)o1 | false | CC1CCC(C2CC2)C1 | N=c1[nH]cc(C2CC2)o1 | 124.143 | 30.8884 | 0.96457 | 2 | 2 |
21,071 | 3.34162 | 2.01772 | 1.28322 | 2.0682 | 72.02 | -0.1955 | 0.032 | 0.2274 | 945.0853 | 0.143088 | -360.064595 | -360.055961 | -360.055016 | -360.097834 | 30.426 | CN1N=CC(N)=C1C | Cc1c(N)cnn1C | false | CC1CCC(C)C1C | c1cn[nH]c1 | 111.148 | 32.3574 | 0.31072 | 3 | 1 |
70,768 | 3.92233 | 1.3169 | 1.12286 | 3.5731 | 78.69 | -0.249 | 0.0142 | 0.2632 | 1,087.9226 | 0.136536 | -380.798967 | -380.791309 | -380.790364 | -380.830894 | 29.798 | CC12CC3(C#N)C1NC23 | CC12CC3(C#N)C1NC23 | true | CCC12CC3(C)C1CC32 | C1C2C3NC2C13 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
40,673 | 3.92191 | 1.07443 | 0.97515 | 1.858 | 79.4 | -0.2252 | 0.0724 | 0.2976 | 1,269.4848 | 0.170533 | -403.068084 | -403.059632 | -403.058688 | -403.101775 | 32.06 | C1CC1N1CC11COC1 | C1CC1N1CC12COC2 | false | C1CC2(C1)CC2C1CC1 | C1CC1N1CC12COC2 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
86,699 | 2.50635 | 1.29738 | 0.93028 | 5.2413 | 68.61 | -0.2656 | -0.0053 | 0.2602 | 1,200.6437 | 0.111519 | -453.949702 | -453.940711 | -453.939766 | -453.985011 | 30.572 | OC1CN(C=O)C1C#N | N#CC1C(O)CN1C=O | false | CCC1CC(C)C1CC | C1CNC1 | 126.115 | 28.1778 | -1.28852 | 3 | 1 |
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