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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
8,050 | 3.54112 | 1.88554 | 1.52968 | 4.4353 | 66.27 | -0.2557 | 0.0024 | 0.2582 | 843.434 | 0.120429 | -358.769334 | -358.762347 | -358.761403 | -358.800367 | 26.774 | NC12CN(C1)C2C#N | N#CC1N2CC1(N)C2 | false | CCC1C2CC1(C)C2 | C1C2CN1C2 | 109.132 | 27.8924 | -1.09472 | 3 | 1 |
129,524 | 5.17279 | 0.99679 | 0.83663 | 2.5203 | 65.8 | -0.2428 | -0.0064 | 0.2364 | 1,270.1654 | 0.102503 | -470.039161 | -470.031366 | -470.030421 | -470.072164 | 28.73 | NC(=O)NC1=NOC=C1 | NC(=O)Nc1ccon1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 127.103 | 29.7091 | 0.1652 | 3 | 2 |
47,266 | 2.65583 | 1.53328 | 1.13294 | 3.7241 | 79.29 | -0.234 | -0.0183 | 0.2157 | 1,095.3413 | 0.149843 | -401.977945 | -401.969975 | -401.96903 | -402.010443 | 30.869 | O=C1NCC=CCC=C1 | O=C1C=CCC=CCN1 | false | CC1CCCCCCC1 | O=C1C=CCC=CCN1 | 123.155 | 35.9067 | 0.6187 | 1 | 1 |
31,651 | 3.50863 | 1.07877 | 0.8383 | 2.5101 | 84.75 | -0.1798 | 0.0503 | 0.2301 | 1,405.6366 | 0.169957 | -403.175956 | -403.166071 | -403.165127 | -403.210965 | 35.424 | COC1=CN(C)C(C)=C1 | COc1cc(C)n(C)c1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 125.171 | 36.702 | 1.34212 | 2 | 0 |
56,865 | 2.66707 | 1.24805 | 1.05234 | 5.0048 | 73.69 | -0.2746 | 0.0187 | 0.2933 | 1,190.0933 | 0.135571 | -418.026041 | -418.017263 | -418.016319 | -418.060046 | 31.787 | CC(C#N)C1CC(=N)O1 | CC(C#N)C1CC(=N)O1 | true | CCC(C)C1CC(C)C1 | N=C1CCO1 | 124.143 | 31.9937 | 0.91225 | 3 | 1 |
109,311 | 2.19211 | 1.606 | 1.08274 | 1.7126 | 85.35 | -0.2313 | 0.0167 | 0.248 | 1,201.8623 | 0.182646 | -387.094483 | -387.085577 | -387.084633 | -387.128383 | 33.805 | CCC1=CCCC11CO1 | CCC1=CCCC12CO2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CO2 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
110,943 | 2.54502 | 1.29368 | 1.07917 | 2.8555 | 71.54 | -0.2364 | 0.0595 | 0.2959 | 1,196.2599 | 0.157943 | -460.091865 | -460.082794 | -460.08185 | -460.126215 | 33.071 | COC1C2OC(CO)C12 | COC1C2OC(CO)C12 | true | CCC1CC2C(CC)C12 | C1OC2CC12 | 130.143 | 30.0338 | -0.6091 | 3 | 1 |
35,621 | 2.18914 | 1.8308 | 1.12851 | 2.9989 | 71.75 | -0.2573 | -0.0102 | 0.2471 | 1,035.2639 | 0.101507 | -395.704917 | -395.696933 | -395.695989 | -395.737884 | 29.175 | C#CC1N=CNC1C#N | C#CC1N=CNC1C#N | true | CCC1CCCC1CC | C1=NCCN1 | 119.127 | 33.6497 | -0.48812 | 3 | 1 |
41,837 | 2.74753 | 1.93652 | 1.64801 | 1.4533 | 78.68 | -0.2447 | 0.0724 | 0.3171 | 930.0576 | 0.188448 | -387.126016 | -387.119538 | -387.118594 | -387.156842 | 27.84 | C1CC2CC3CC1C2O3 | C1CC2CC3CC1C2O3 | true | C1CC2CC3CC1C2C3 | C1CC2CC3CC1C2O3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
48,735 | 3.4176 | 1.37559 | 1.1951 | 3.9257 | 73.7 | -0.2436 | -0.0237 | 0.2199 | 1,052.4001 | 0.136209 | -421.774865 | -421.767568 | -421.766624 | -421.806709 | 28.359 | O=CC12CC1C1COC21 | O=CC12CC1C1COC12 | false | CCC12CC1C1CCC12 | C1OC2C1C1CC12 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
97,953 | 4.52994 | 0.52599 | 0.50048 | 3.3467 | 80.05 | -0.243 | 0.0248 | 0.2678 | 2,177.8058 | 0.144644 | -439.078766 | -439.067653 | -439.066709 | -439.118758 | 36.533 | CC(=O)NCC#CCO | CC(=O)NCC#CCO | true | CCCCCCC(C)C | 127.143 | 33.5455 | -0.8818 | 2 | 2 | |
33,485 | 2.26769 | 1.79353 | 1.20475 | 4.2528 | 71.95 | -0.2692 | -0.0257 | 0.2435 | 1,014.9013 | 0.098872 | -399.464914 | -399.457032 | -399.456088 | -399.497295 | 29.696 | C#CC1(OC2CC12)C#N | C#CC1(C#N)OC2CC21 | false | CCC1(CC)CC2CC21 | C1OC2CC12 | 119.123 | 30.157 | 0.30068 | 2 | 0 |
62,794 | 2.2356 | 1.7564 | 1.52538 | 2.9019 | 81.68 | -0.228 | -0.0036 | 0.2244 | 1,026.1857 | 0.183287 | -387.106648 | -387.098254 | -387.09731 | -387.139041 | 33.423 | CC1(C)C2CC(C2)C1=O | CC1(C)C(=O)C2CC1C2 | false | CC1C2CC(C2)C1(C)C | O=C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
77,291 | 3.66261 | 0.87593 | 0.74459 | 2.7897 | 76.11 | -0.2472 | -0.0293 | 0.218 | 1,495.7994 | 0.145027 | -439.091403 | -439.081911 | -439.080967 | -439.127111 | 33.331 | CC1C(CC1=O)OC=N | CC1C(=O)CC1OC=N | false | CCCC1CC(C)C1C | O=C1CCC1 | 127.143 | 32.4447 | 0.58757 | 3 | 1 |
14,747 | 10.55396 | 0.54553 | 0.52884 | 0.877 | 85.67 | -0.2573 | 0.0592 | 0.3165 | 2,105.7887 | 0.198067 | -313.051537 | -313.041211 | -313.040266 | -313.087405 | 36.587 | CCCCCCC#C | C#CCCCCCC | false | CCCCCCCC | 110.2 | 37.592 | 2.59 | 0 | 0 | |
4,776 | 5.90202 | 1.21764 | 1.08231 | 2.0019 | 67.89 | -0.1984 | 0.025 | 0.2234 | 1,095.8809 | 0.130184 | -383.770175 | -383.76217 | -383.761226 | -383.802915 | 29.164 | CCC1=CC(O)=CO1 | CCc1cc(O)co1 | false | CCC1CCC(C)C1 | c1ccoc1 | 112.128 | 29.7508 | 1.5476 | 2 | 1 |
99,114 | 3.7402 | 0.9365 | 0.89835 | 2.2047 | 77.02 | -0.2482 | 0.0649 | 0.3131 | 1,419.3764 | 0.168819 | -440.319313 | -440.309089 | -440.308145 | -440.355158 | 36.466 | CNC(=O)OC1(C)CC1 | CNC(=O)OC1(C)CC1 | true | CCC(C)CC1(C)CC1 | C1CC1 | 129.159 | 33.1797 | 0.8949 | 2 | 1 |
80,915 | 2.72863 | 1.43936 | 1.26617 | 0.4421 | 75.7 | -0.2439 | 0.0639 | 0.3078 | 1,077.9331 | 0.157864 | -422.948425 | -422.939921 | -422.938977 | -422.981 | 33.146 | CC12CC(C1O)C21CO1 | CC12CC(C1O)C21CO1 | true | CC1C2CC1(C)C21CC1 | C1C2CC1C21CO1 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
24,335 | 3.84729 | 1.61186 | 1.14387 | 0.7806 | 68 | -0.2245 | 0.0022 | 0.2267 | 974.1386 | 0.104216 | -436.713405 | -436.707069 | -436.706125 | -436.744341 | 24.704 | C1N=COC2=COC=C12 | C1=NCc2cocc2O1 | false | C1CCC2CCCC2C1 | C1=NCc2cocc2O1 | 123.111 | 31.532 | 1.2003 | 3 | 0 |
75,637 | 1.95976 | 1.79454 | 1.16275 | 3.2127 | 76.94 | -0.2288 | -0.0091 | 0.2197 | 1,127.413 | 0.156532 | -423.022371 | -423.012812 | -423.011868 | -423.05627 | 35.452 | CC1C(=O)C2(O)CC12C | CC1C(=O)C2(O)CC12C | true | CC1C(C)C2(C)CC12C | O=C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
8,561 | 4.02954 | 2.02474 | 1.72066 | 3.2768 | 68.89 | -0.2483 | 0.0263 | 0.2746 | 804.275 | 0.145194 | -363.869679 | -363.863395 | -363.862451 | -363.90011 | 25.494 | N=C1CC2CC(C2)O1 | N=C1CC2CC(C2)O1 | true | CC1CC2CC(C1)C2 | N=C1CC2CC(C2)O1 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
10,507 | 2.96032 | 1.57251 | 1.20546 | 2.8337 | 68.43 | -0.2444 | -0.0193 | 0.2251 | 1,040.1442 | 0.150843 | -384.922455 | -384.913525 | -384.912581 | -384.956686 | 31.641 | COC1(CC=O)CC1 | COC1(CC=O)CC1 | true | CCCC1(CC)CC1 | C1CC1 | 114.144 | 29.655 | 0.7544 | 2 | 0 |
157 | 8.50694 | 8.12007 | 4.38248 | 1.6299 | 38.7 | -0.2479 | 0.0241 | 0.272 | 315.6279 | 0.081779 | -247.215049 | -247.210764 | -247.20982 | -247.242343 | 14.168 | C1CN=CO1 | C1=NCCO1 | false | C1CCCC1 | C1=NCCO1 | 71.079 | 19.311 | 0.0449 | 2 | 0 |
48,069 | 3.61194 | 1.12073 | 0.99183 | 4.3703 | 74.4 | -0.243 | -0.0948 | 0.1482 | 1,204.4525 | 0.134915 | -421.783502 | -421.775335 | -421.774391 | -421.817743 | 29.663 | O=CC(=O)C12CC(C1)C2 | O=CC(=O)C12CC(C1)C2 | true | CCC(C)C12CC(C1)C2 | C1C2CC1C2 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
121,547 | 5.57557 | 0.45876 | 0.4378 | 2.4144 | 83.29 | -0.2468 | 0.0283 | 0.2751 | 2,427.2101 | 0.156903 | -422.965265 | -422.954889 | -422.953945 | -423.003704 | 35.215 | OCCCC#CC1CO1 | OCCCC#CC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
76,601 | 2.49654 | 1.08203 | 1.00998 | 5.2144 | 76.46 | -0.2568 | -0.0813 | 0.1755 | 1,287.4842 | 0.133549 | -417.998031 | -417.98842 | -417.987476 | -418.03291 | 33.655 | CC1C(N1C)C(=O)C#N | CC1C(C(=O)C#N)N1C | false | CCC(C)C1C(C)C1C | C1CN1 | 124.143 | 31.633 | -0.21842 | 3 | 0 |
73,810 | 2.36316 | 1.68007 | 1.17551 | 1.4575 | 85.02 | -0.2066 | 0.0275 | 0.2342 | 1,132.9912 | 0.181444 | -387.07445 | -387.065305 | -387.06436 | -387.10763 | 35.444 | CC1=C(C)C2(O)CC1C2 | CC1=C(C)C2(O)CC1C2 | true | CC1C2CC(C)(C2)C1C | C1=CC2CC1C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
75,913 | 2.79363 | 1.43755 | 1.13109 | 3.7961 | 71.75 | -0.2432 | 0.0278 | 0.271 | 1,104.3994 | 0.147949 | -439.112435 | -439.103997 | -439.103053 | -439.145934 | 31.589 | CC1C(=O)NCC11CO1 | CC1C(=O)NCC12CO2 | false | CC1CCC2(CC2)C1C | O=C1CC2(CN1)CO2 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
92,968 | 2.72112 | 1.50546 | 1.10762 | 5.3847 | 68.42 | -0.2377 | 0.0011 | 0.2388 | 1,082.656 | 0.137563 | -455.198685 | -455.190515 | -455.189571 | -455.23192 | 30.419 | CC1NC=[NH+]C1C([O-])=O | CC1NC=[NH+]C1C(=O)[O-] | false | CC(C)C1CCCC1C | C1=[NH+]CCN1 | 128.131 | 28.4194 | -3.7945 | 3 | 2 |
106,846 | 2.61881 | 1.24708 | 1.01233 | 4.1349 | 81.92 | -0.2317 | 0.0056 | 0.2373 | 1,244.0231 | 0.159682 | -382.044502 | -382.03562 | -382.034675 | -382.07834 | 33.136 | CCC12CC1(NC2)C#N | CCC12CNC1(C#N)C2 | false | CCC12CCC1(CC)C2 | C1NC2CC12 | 122.171 | 33.6877 | 0.65208 | 2 | 1 |
56,797 | 2.99838 | 1.23404 | 0.92871 | 3.4111 | 73.47 | -0.2356 | 0.0041 | 0.2397 | 1,235.41 | 0.138406 | -414.203666 | -414.194873 | -414.193929 | -414.237818 | 31.421 | NC(C#N)C1=NCCN1 | N#CC(N)C1=NCCN1 | false | CCC(C)C1CCCC1 | C1=NCCN1 | 124.147 | 33.8931 | -1.16102 | 4 | 2 |
20,220 | 3.62286 | 3.06409 | 2.18834 | 0.9005 | 62.31 | -0.2162 | 0.0602 | 0.2763 | 655.5751 | 0.121557 | -362.572877 | -362.567458 | -362.566513 | -362.602189 | 22.321 | C1OC2C3C2N2C1C32 | C1OC2C3C2N2C1C32 | true | C1CC2C3C4C1C4C23 | C1OC2C3C2N2C1C32 | 109.128 | 26.433 | -0.55 | 2 | 0 |
91,655 | 2.4529 | 1.65553 | 1.32871 | 0.0923 | 89.29 | -0.2634 | 0.0979 | 0.3613 | 1,102.0986 | 0.207984 | -351.134504 | -351.126499 | -351.125554 | -351.166381 | 33.407 | CC1CC2CC1C21CC1 | CC1CC2CC1C21CC1 | true | CC1CC2CC1C21CC1 | C1CC2CC1C21CC1 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
84,362 | 2.6189 | 1.51982 | 1.22413 | 2.3586 | 77.52 | -0.2427 | -0.0118 | 0.2309 | 1,107.6499 | 0.158601 | -419.270119 | -419.260674 | -419.25973 | -419.304136 | 34.222 | CN1C=NC(C)(C)C1=O | CN1C=NC(C)(C)C1=O | true | CC1CCC(C)(C)C1C | O=C1CN=CN1 | 126.159 | 35.341 | 0.2653 | 2 | 0 |
44,208 | 4.00088 | 1.1623 | 1.12164 | 1.1481 | 69.84 | -0.2517 | -0.0341 | 0.2176 | 1,102.7807 | 0.123876 | -437.822398 | -437.814968 | -437.814024 | -437.854698 | 28.018 | O=C1CN2C1C21COC1 | O=C1CN2C1C21COC1 | true | CC1CC2C1C21CCC1 | O=C1CN2C1C21COC1 | 125.127 | 29.051 | -0.9777 | 3 | 0 |
39,583 | 3.26181 | 1.46164 | 1.06502 | 0.2069 | 88.64 | -0.2333 | 0.0241 | 0.2575 | 1,154.3373 | 0.186163 | -349.977801 | -349.970504 | -349.96956 | -350.009218 | 30.44 | C1C=CC2CCC=CC12 | C1=CC2CC=CC2CC1 | false | C1CCC2CCCC2C1 | C1=CC2CC=CC2CC1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
39,442 | 2.40486 | 1.94935 | 1.32893 | 1.2047 | 78.04 | -0.242 | 0.0777 | 0.3197 | 1,013.2021 | 0.174076 | -403.117607 | -403.110334 | -403.10939 | -403.149009 | 29.94 | C1CC23NC2CCOC13 | C1CC2NC23CCC3O1 | false | C1CC2CCC23CC3C1 | C1CC2NC23CCC3O1 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
31,811 | 4.7053 | 1.00231 | 0.87892 | 1.1606 | 79.49 | -0.238 | -0.0442 | 0.1938 | 1,321.8019 | 0.137551 | -418.076157 | -418.068088 | -418.067144 | -418.10941 | 30.19 | CCC1=CN=C(O)C=N1 | CCc1cnc(O)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 124.143 | 33.0748 | 0.7446 | 3 | 1 |
58,504 | 1.9647 | 1.35511 | 1.13315 | 4.5637 | 73.48 | -0.2362 | -0.0128 | 0.2234 | 1,196.714 | 0.155438 | -460.153705 | -460.143597 | -460.142653 | -460.188597 | 37.022 | CC(O)C1(O)CC1C=O | CC(O)C1(O)CC1C=O | true | CCC1CC1(C)C(C)C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
107,502 | 2.06573 | 1.85035 | 1.23649 | 1.4895 | 71.8 | -0.2392 | 0.0502 | 0.2894 | 1,054.7967 | 0.147286 | -439.006331 | -438.998085 | -438.997141 | -439.039073 | 31.704 | OCC12OC1CC21CN1 | OCC12OC1CC21CN1 | true | CCC12CC1CC21CC1 | C1NC12CC1OC12 | 127.143 | 30.0405 | -1.138 | 3 | 2 |
64,112 | 3.5896 | 1.07298 | 1.01149 | 5.0494 | 76.34 | -0.2739 | -0.0543 | 0.2196 | 1,232.3363 | 0.135279 | -418.039383 | -418.030554 | -418.02961 | -418.073397 | 32.093 | CC1(C)COC(=N1)C#N | CC1(C)COC(C#N)=N1 | false | CCC1CCC(C)(C)C1 | C1=NCCO1 | 124.143 | 33.079 | 0.71728 | 3 | 0 |
98,582 | 2.6056 | 1.15804 | 0.93894 | 4.4174 | 77.24 | -0.2515 | 0.0059 | 0.2574 | 1,319.759 | 0.168649 | -440.290082 | -440.279968 | -440.279024 | -440.325441 | 36.256 | CC1C(C)N1C(=O)CO | CC1C(C)N1C(=O)CO | true | CCC(C)C1C(C)C1C | C1CN1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
120,387 | 2.86557 | 0.86621 | 0.76298 | 3.4601 | 79.46 | -0.2369 | -0.0159 | 0.221 | 1,552.0144 | 0.180298 | -424.233038 | -424.222887 | -424.221943 | -424.268873 | 36.516 | CC1C(CCO)CC1=O | CC1C(=O)CC1CCO | false | CCCC1CC(C)C1C | O=C1CCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
33,329 | 3.1342 | 0.87255 | 0.71167 | 1.6874 | 87.49 | -0.2479 | -0.0367 | 0.2112 | 1,495.9488 | 0.085303 | -382.167868 | -382.15905 | -382.158106 | -382.202002 | 31.874 | C#CC#CC1OC1C#C | C#CC#CC1OC1C#C | true | CCCCC1CC1CC | C1CO1 | 116.119 | 34.103 | 0.0236 | 1 | 0 |
110,347 | 2.99013 | 1.14015 | 0.99475 | 1.4585 | 69.08 | -0.2462 | -0.0253 | 0.2209 | 1,212.2853 | 0.13458 | -458.931947 | -458.923108 | -458.922164 | -458.966024 | 32.349 | OCC1C2C1C(=O)C2O | O=C1C(O)C2C(CO)C12 | false | CCC1C2C(C)C(C)C12 | O=C1CC2CC12 | 128.127 | 28.5696 | -1.2155 | 3 | 2 |
114,318 | 2.04222 | 1.36839 | 1.19997 | 1.6505 | 85.68 | -0.2266 | 0.0717 | 0.2983 | 1,251.7124 | 0.204155 | -388.260762 | -388.250797 | -388.249853 | -388.295342 | 37.492 | CCC1OC2C(C)C12C | CCC1OC2C(C)C12C | true | CCC1CC2C(C)C12C | C1OC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
104,543 | 2.54593 | 0.88668 | 0.75551 | 2.0432 | 86.7 | -0.245 | 0.054 | 0.299 | 1,619.5787 | 0.179563 | -387.055487 | -387.044741 | -387.043797 | -387.093117 | 37.619 | CCC1(CC#CC)CO1 | CC#CCC1(CC)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
80,135 | 2.59437 | 1.83754 | 1.33158 | 2.4219 | 69.37 | -0.2478 | -0.0034 | 0.2444 | 959.5886 | 0.12561 | -437.897989 | -437.890415 | -437.889471 | -437.930312 | 28.35 | OC1C2C=CCN2C1=O | O=C1C(O)C2C=CCN12 | false | CC1C(C)C2CCCC12 | O=C1CC2C=CCN12 | 125.127 | 30.6478 | -0.8721 | 2 | 1 |
8,304 | 7.04252 | 0.84919 | 0.79855 | 3.0755 | 68.95 | -0.2411 | -0.0178 | 0.2233 | 1,385.2153 | 0.151995 | -384.943683 | -384.935003 | -384.934059 | -384.977756 | 31.076 | OCCC1CC(=O)C1 | O=C1CC(CCO)C1 | false | CCCC1CC(C)C1 | O=C1CCC1 | 114.144 | 29.4338 | 0.3479 | 2 | 1 |
90,556 | 2.50382 | 1.29235 | 1.01177 | 2.7159 | 82.87 | -0.2445 | -0.0194 | 0.2251 | 1,246.5597 | 0.181885 | -387.069239 | -387.060219 | -387.059275 | -387.103349 | 33.949 | CC1CC2C(CC=O)C12 | CC1CC2C(CC=O)C12 | true | CCCC1C2CC(C)C12 | C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
27,244 | 3.10707 | 1.50257 | 1.03966 | 1.5401 | 84.21 | -0.1661 | 0.0502 | 0.2163 | 1,154.1878 | 0.162282 | -382.106828 | -382.098549 | -382.097605 | -382.139664 | 31.717 | CC1=C2CCNC2=CN1 | Cc1[nH]cc2c1CCN2 | false | CC1CCC2CCCC12 | c1[nH]cc2c1CCN2 | 122.171 | 37.7234 | 1.29112 | 1 | 2 |
132,359 | 1.9528 | 1.78473 | 0.94333 | 1.9618 | 74.54 | -0.2582 | -0.0321 | 0.2261 | 1,193.9356 | 0.123422 | -442.115771 | -442.107308 | -442.106364 | -442.149766 | 30.189 | CC1=CC(F)=NC(C)=N1 | Cc1cc(F)nc(C)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 126.134 | 31.464 | 1.23254 | 2 | 0 |
124,680 | 3.92529 | 1.03692 | 1.00227 | 3.6627 | 66.75 | -0.2845 | -0.062 | 0.2224 | 1,190.9276 | 0.111813 | -450.111603 | -450.10331 | -450.102365 | -450.146096 | 28.441 | CC(C=O)N1C=NN=N1 | CC(C=O)n1cnnn1 | false | CCC(C)C1CCCC1 | c1nnn[nH]1 | 126.119 | 28.592 | -0.567 | 5 | 0 |
17,758 | 3.00833 | 2.66611 | 1.85974 | 1.102 | 67.95 | -0.2155 | 0.0734 | 0.2889 | 764.2162 | 0.12918 | -346.490719 | -346.483814 | -346.482869 | -346.521242 | 27.634 | CC12C3C4C3C1(O)C24 | CC12C3C4C3C1(O)C42 | false | CC12C3C4C3C1(C)C42 | C12C3C1C1C2C31 | 108.14 | 27.0168 | 0.243 | 1 | 1 |
129,725 | 2.44571 | 1.91679 | 1.07483 | 3.1885 | 70.51 | -0.2129 | -0.0698 | 0.1431 | 1,009.5576 | 0.088306 | -486.033182 | -486.025119 | -486.024174 | -486.065515 | 30.226 | NC1=C(O)N=NOC1=N | N=c1onnc(O)c1N | false | CC1CCCC(C)C1C | N=c1ccnno1 | 128.091 | 26.2299 | -1.16313 | 6 | 3 |
66,218 | 4.21942 | 0.63968 | 0.62051 | 2.0722 | 85.18 | -0.2589 | 0.0551 | 0.314 | 1,852.0277 | 0.179337 | -387.044838 | -387.034488 | -387.033544 | -387.081026 | 37.594 | CC1(CCCC#C)CO1 | C#CCCCC1(C)CO1 | false | CCCCCC1(C)CC1 | C1CO1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
81,598 | 3.52346 | 1.22246 | 1.06073 | 2.8061 | 67.97 | -0.2553 | 0.0672 | 0.3225 | 1,136.8029 | 0.135505 | -458.854837 | -458.847295 | -458.846351 | -458.887442 | 29.167 | OC1C2OC1C2C1CO1 | OC1C2OC1C2C1CO1 | true | CC1C2CC1C2C1CC1 | C1OC1C1C2CC1O2 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
87,494 | 2.9119 | 1.38997 | 1.13806 | 1.6245 | 83.72 | -0.2527 | 0.098 | 0.3507 | 1,176.2888 | 0.181862 | -387.025098 | -387.016543 | -387.015599 | -387.057809 | 33.676 | CC1OC11C2CC1C2C | CC1C2CC1C21OC1C | false | CC1C2CC1C21CC1C | C1C2CC1C21CO1 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
41,206 | 2.79149 | 1.83755 | 1.64552 | 2.0021 | 75.63 | -0.234 | 0.05 | 0.284 | 918.3957 | 0.160954 | -422.906328 | -422.899507 | -422.898563 | -422.937033 | 28.832 | C1OC2C3CC12OCC3 | C1CC2CC3(COC23)O1 | false | C1CC2CC3(C1)CCC23 | C1CC2CC3(COC23)O1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
130,119 | 4.86782 | 1.02815 | 0.88916 | 2.1399 | 77.02 | -0.1914 | 0.0418 | 0.2332 | 1,288.1614 | 0.138325 | -414.172977 | -414.164737 | -414.163793 | -414.206211 | 31.017 | NC1=NNC(=C1)N1CC1 | Nc1cc(N2CC2)[nH]n1 | false | CC1CCC(C2CC2)C1 | c1cc(N2CC2)[nH]n1 | 124.147 | 35.2131 | -0.1881 | 3 | 2 |
91,342 | 3.03447 | 1.4132 | 1.17806 | 1.4026 | 76.02 | -0.2184 | 0.0564 | 0.2747 | 1,109.1908 | 0.161346 | -419.228982 | -419.220933 | -419.219989 | -419.261506 | 31.658 | CC1CC2OC(N)=NC12 | CC1CC2OC(N)=NC12 | true | CC1CC2CC(C)C2C1 | C1=NC2CCC2O1 | 126.159 | 34.0644 | 0.1083 | 3 | 1 |
69,984 | 2.89431 | 1.67442 | 1.56205 | 1.3558 | 79.87 | -0.2455 | 0.0855 | 0.331 | 986.8165 | 0.185619 | -387.086519 | -387.079305 | -387.07836 | -387.117549 | 30.68 | CC12CC1C1CCC2O1 | CC12CC1C1CCC2O1 | true | CC12CC1C1CCC2C1 | C1CC2OC1C1CC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
25,753 | 2.73574 | 1.48923 | 0.97476 | 3.0891 | 73.53 | -0.2261 | -0.0125 | 0.2136 | 1,151.4326 | 0.124652 | -437.960548 | -437.952043 | -437.951099 | -437.994068 | 31.316 | CC1=C(C=CO1)C(N)=O | Cc1occc1C(N)=O | false | CC(C)C1CCCC1C | c1ccoc1 | 125.127 | 31.9629 | 0.68692 | 2 | 1 |
20,382 | 4.68697 | 2.0548 | 1.47291 | 4.2979 | 63.62 | -0.2477 | -0.0362 | 0.2115 | 803.2608 | 0.10891 | -378.708335 | -378.701988 | -378.701044 | -378.738885 | 23.601 | C1CC2=C(C1)N=NO2 | C1Cc2nnoc2C1 | false | C1CC2CCCC2C1 | C1Cc2nnoc2C1 | 110.116 | 26.323 | 0.5583 | 3 | 0 |
102,174 | 2.29249 | 1.10542 | 0.80186 | 3.491 | 76.34 | -0.263 | 0.0352 | 0.2981 | 1,437.0519 | 0.167827 | -440.291044 | -440.280203 | -440.279259 | -440.327863 | 37.904 | COC(CC#N)C(C)O | COC(CC#N)C(C)O | true | CCCC(CC)C(C)C | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
72,152 | 2.53988 | 1.84551 | 1.73514 | 0.0072 | 87.33 | -0.2742 | 0.0928 | 0.367 | 974.8079 | 0.211174 | -351.16414 | -351.157321 | -351.156377 | -351.194692 | 30.504 | CC12CC3CC1CC3C2 | CC12CC3CC1CC3C2 | true | CC12CC3CC1CC3C2 | C1C2CC3CC2CC13 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
95,184 | 2.41504 | 1.71992 | 1.21105 | 2.6675 | 75.82 | -0.23 | -0.0164 | 0.2136 | 1,071.8406 | 0.160048 | -423.043854 | -423.035792 | -423.034848 | -423.076475 | 31.375 | CC1OCC2CC2C1=O | CC1OCC2CC2C1=O | true | CC1CCC2CC2C1C | O=C1COCC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
132,573 | 3.09517 | 1.33744 | 0.94011 | 2.9195 | 77.72 | -0.2108 | -0.015 | 0.1958 | 1,187.2351 | 0.124496 | -442.099103 | -442.09087 | -442.089926 | -442.131908 | 31.104 | CC1=NC=C(N)C=C1F | Cc1ncc(N)cc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 126.134 | 33.3444 | 1.11132 | 2 | 1 |
82,613 | 2.37209 | 1.79994 | 1.42595 | 2.4405 | 78.33 | -0.2002 | 0.0655 | 0.2657 | 1,008.9033 | 0.171739 | -403.083772 | -403.075534 | -403.07459 | -403.116338 | 32.355 | CN1C2CC3C(O)C3C12 | CN1C2CC3C(O)C3C21 | false | CC1C2CC3C(C)C3C12 | C1C2CC2C2NC12 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
105,099 | 2.82887 | 1.225 | 1.1062 | 2.2308 | 70.53 | -0.2388 | 0.0691 | 0.3079 | 1,174.2851 | 0.158028 | -460.115005 | -460.106046 | -460.105102 | -460.148771 | 34.25 | OCC1(CO1)C1CC1O | OCC1(C2CC2O)CO1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CO1 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
90,519 | 3.10542 | 1.1388 | 1.04643 | 5.8872 | 72.05 | -0.2531 | 0.0313 | 0.2844 | 1,180.3823 | 0.13638 | -417.963235 | -417.954917 | -417.953973 | -417.99677 | 30.924 | OC1CN2C(CC#N)C12 | N#CCC1C2C(O)CN12 | false | CCCC1C2CC(C)C12 | C1CN2CC12 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
123,892 | 3.62025 | 1.58404 | 1.14476 | 1.8019 | 74.33 | -0.2336 | 0.0216 | 0.2552 | 1,027.7205 | 0.14048 | -418.031021 | -418.024223 | -418.023279 | -418.062336 | 26.592 | C1CN2N=CC=C2CO1 | c1cc2n(n1)CCOC2 | false | C1CCC2CCCC2C1 | c1cc2n(n1)CCOC2 | 124.143 | 31.883 | 0.4133 | 3 | 0 |
93,578 | 4.36794 | 1.00091 | 0.9198 | 2.1612 | 77.87 | -0.2108 | 0.0204 | 0.2311 | 1,325.2403 | 0.159922 | -419.200312 | -419.191559 | -419.190615 | -419.234266 | 32.14 | CC1CNC(=N1)C1CO1 | CC1CNC(C2CO2)=N1 | false | CC1CCC(C2CC2)C1 | C1CNC(C2CO2)=N1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
57,013 | 2.94676 | 1.21707 | 0.94418 | 3.431 | 76.68 | -0.2514 | 0.0094 | 0.2607 | 1,229.4887 | 0.148273 | -401.968603 | -401.960022 | -401.959078 | -402.00226 | 31.936 | OC(C#N)C1CC=CC1 | N#CC(O)C1CC=CC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 123.155 | 33.4838 | 0.83708 | 2 | 1 |
48,115 | 3.02674 | 1.27543 | 1.10148 | 0.4641 | 69.33 | -0.2408 | -0.1008 | 0.14 | 1,113.4323 | 0.123198 | -437.847072 | -437.838925 | -437.837981 | -437.881028 | 29.21 | O=CC(=O)C1CN2CC12 | O=CC(=O)C1CN2CC12 | true | CCC(C)C1CC2CC21 | C1CN2CC12 | 125.127 | 29.922 | -0.9316 | 3 | 0 |
16,245 | 3.03181 | 2.04324 | 1.55432 | 1.6502 | 66.76 | -0.2534 | 0.0807 | 0.3341 | 880.5212 | 0.153862 | -384.922828 | -384.915175 | -384.914231 | -384.95498 | 28.701 | CC1COCC11CO1 | CC1COCC12CO2 | false | CC1CCCC12CC2 | C1CC2(CO1)CO2 | 114.144 | 28.666 | 0.4217 | 2 | 0 |
121,646 | 3.36961 | 0.77307 | 0.69039 | 2.582 | 77.31 | -0.2469 | 0.0182 | 0.2651 | 1,698.7861 | 0.169933 | -440.300096 | -440.290117 | -440.289173 | -440.336724 | 35.004 | CCCNC(=O)C1CO1 | CCCNC(=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
2,418 | 4.26091 | 3.47244 | 2.53479 | 1.6698 | 64.89 | -0.2257 | 0.1011 | 0.3268 | 605.8342 | 0.137479 | -288.547509 | -288.541648 | -288.540704 | -288.576664 | 23.471 | CC12CC3C1CN23 | CC12CC3C1CN32 | false | CC12CC3C1CC32 | C1C2C3CN2C13 | 95.145 | 27.006 | 0.4628 | 1 | 0 |
14,073 | 3.73168 | 1.64485 | 1.36155 | 2.7296 | 66.72 | -0.2483 | 0.0224 | 0.2707 | 935.8185 | 0.130846 | -379.918638 | -379.91075 | -379.909806 | -379.951014 | 28.502 | CC1NC11CNC1=O | CC1NC12CNC2=O | false | CC1CCC12CC2C | O=C1NCC12CN2 | 112.132 | 28.3384 | -1.1533 | 2 | 2 |
18,245 | 4.68652 | 1.48873 | 1.22307 | 1.8546 | 66.01 | -0.2328 | 0.0122 | 0.245 | 972.9696 | 0.130444 | -383.718769 | -383.711439 | -383.710495 | -383.750512 | 27.332 | OCC1=CCC2OC12 | OCC1=CCC2OC12 | true | CCC1CCC2CC12 | C1=CC2OC2C1 | 112.128 | 28.4468 | 0.0762 | 2 | 1 |
95,153 | 2.66627 | 1.75702 | 1.48126 | 0.6124 | 74.28 | -0.2409 | 0.0048 | 0.2457 | 959.1995 | 0.162313 | -423.026327 | -423.019143 | -423.018199 | -423.057454 | 29.776 | OC1COC2CC1C=C2 | OC1COC2C=CC1C2 | false | CC1CCC2CCC1C2 | C1=CC2CC1CCO2 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
115,581 | 3.19955 | 0.98073 | 0.91057 | 2.8062 | 74.35 | -0.246 | 0.0643 | 0.3103 | 1,366.051 | 0.18086 | -461.336646 | -461.326579 | -461.325635 | -461.371796 | 36.859 | CC1(CO)OCC1CO | CC1(CO)OCC1CO | true | CCC1CCC1(C)CC | C1COC1 | 132.159 | 32.0186 | -0.6239 | 3 | 2 |
106,600 | 4.45474 | 0.91318 | 0.90464 | 2.1495 | 80.15 | -0.2459 | 0.0728 | 0.3187 | 1,386.9675 | 0.181516 | -424.164689 | -424.155357 | -424.154412 | -424.198947 | 34.944 | COC12CC(CO)(C1)C2 | COC12CC(CO)(C1)C2 | true | CCC12CC(CC)(C1)C2 | C1C2CC1C2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
9,856 | 4.45858 | 0.97054 | 0.93493 | 0.2312 | 83.6 | -0.2409 | 0.0593 | 0.3002 | 1,361.1646 | 0.174917 | -311.841789 | -311.832108 | -311.831164 | -311.877438 | 34.454 | CC#CCC1(C)CC1 | CC#CCC1(C)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 108.184 | 35.408 | 2.1999 | 0 | 0 |
28,461 | 3.16312 | 1.42011 | 0.98675 | 1.3148 | 78.61 | -0.2034 | -0.0241 | 0.1792 | 1,156.2773 | 0.12575 | -434.143285 | -434.135114 | -434.134169 | -434.175788 | 31.337 | CC1=CN=C(N)C(O)=N1 | Cc1cnc(N)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 125.131 | 32.8462 | 0.07282 | 4 | 2 |
102,404 | 2.09141 | 1.32203 | 1.04622 | 1.7164 | 67.54 | -0.2591 | -0.0417 | 0.2175 | 1,210.3234 | 0.157038 | -497.288704 | -497.278525 | -497.277581 | -497.32386 | 36.656 | OCC(CO)(CO)C=O | O=CC(CO)(CO)CO | false | CCC(CC)(CC)CC | 134.131 | 29.7544 | -1.8514 | 4 | 3 | |
1,398 | 6.89864 | 1.43128 | 1.24299 | 2.3425 | 60.22 | -0.2691 | 0.0174 | 0.2865 | 901.0198 | 0.100805 | -303.468081 | -303.460314 | -303.45937 | -303.500018 | 27.234 | NC(CC#C)C#N | C#CCC(N)C#N | false | CCCC(C)CC | 94.117 | 27.0384 | -0.13942 | 2 | 1 | |
49,686 | 2.38568 | 1.82919 | 1.41307 | 6.0163 | 62.54 | -0.2669 | -0.0266 | 0.2402 | 927.5824 | 0.101426 | -473.845986 | -473.83873 | -473.837786 | -473.878191 | 26.314 | O=CN1C2COC(=O)C12 | O=CN1C2COC(=O)C21 | false | CCC1C2CCC(C)C12 | O=C1OCC2NC12 | 127.099 | 26.438 | -1.2476 | 3 | 0 |
19,646 | 5.42207 | 1.71784 | 1.61953 | 1.738 | 70.26 | -0.2102 | 0.069 | 0.2792 | 853.0215 | 0.142126 | -326.606655 | -326.599839 | -326.598895 | -326.637556 | 26.671 | CCC12C3C4C3N1C24 | CCC12C3C4C3N1C42 | false | CCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
96,724 | 2.49868 | 1.18759 | 0.8124 | 1.5626 | 66.9 | -0.2543 | -0.0616 | 0.1927 | 1,324.8136 | 0.109758 | -491.132907 | -491.123067 | -491.122123 | -491.169105 | 33.209 | CN=C(OC=O)C(N)=O | CN=C(OC=O)C(N)=O | true | CCCC(CC)C(C)C | 130.103 | 29.7024 | -1.327 | 4 | 1 | |
102,475 | 2.24693 | 1.12071 | 0.88028 | 1.2909 | 76.46 | -0.2499 | 0.0118 | 0.2618 | 1,438.7976 | 0.179255 | -461.388063 | -461.376933 | -461.375989 | -461.425381 | 37.879 | CCC(OC)C(=O)OC | CCC(OC)C(=O)OC | true | CCC(C)C(CC)CC | 132.159 | 33.104 | 0.5844 | 3 | 0 | |
35,261 | 2.3438 | 1.63178 | 1.19702 | 4.1585 | 71.67 | -0.2513 | 0.0112 | 0.2625 | 1,059.7866 | 0.137017 | -417.963047 | -417.954856 | -417.953912 | -417.99668 | 29.721 | N#CC1NC1C1CCO1 | N#CC1NC1C1CCO1 | true | CCC1CC1C1CCC1 | C1CC(C2CN2)O1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
51,791 | 4.33216 | 1.05836 | 0.93808 | 4.9467 | 67.67 | -0.2669 | 0.0198 | 0.2867 | 1,232.3347 | 0.124101 | -474.992791 | -474.98485 | -474.983905 | -475.026476 | 28.338 | N=COC1OCC2OC12 | N=COC1OCC2OC21 | false | CCCC1CCC2CC12 | C1OCC2OC12 | 129.115 | 28.2697 | -0.26623 | 4 | 1 |
72,644 | 2.0104 | 1.89506 | 1.57672 | 1.4792 | 82.65 | -0.2404 | 0.0133 | 0.2538 | 1,018.0463 | 0.182746 | -387.101101 | -387.092639 | -387.091695 | -387.133358 | 34.249 | CC12CCC1(O)C=CC2 | CC12CC=CC1(O)CC2 | false | CC12CCCC1(C)CC2 | C1=CC2CCC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
95,902 | 2.13085 | 1.61908 | 1.30231 | 3.5219 | 78.36 | -0.2376 | 0.0349 | 0.2725 | 1,091.3972 | 0.172651 | -399.3422 | -399.332882 | -399.331938 | -399.376038 | 35.025 | CC1(NCCC1N)C#N | CC1(C#N)NCCC1N | false | CCC1(C)CCCC1C | C1CCNC1 | 125.175 | 34.6131 | -0.41072 | 3 | 2 |
117,007 | 4.87146 | 0.52869 | 0.48436 | 3.2956 | 91.85 | -0.251 | -0.0419 | 0.2091 | 2,340.9737 | 0.179221 | -387.096166 | -387.084895 | -387.083951 | -387.134795 | 38.273 | CCCC(=O)C#CCC | CCC#CC(=O)CCC | false | CCCCC(C)CCC | 124.183 | 37.982 | 1.769 | 1 | 0 | |
3,805 | 7.67748 | 2.1277 | 1.68365 | 1.7856 | 55.6 | -0.2154 | 0.0304 | 0.2458 | 708.4057 | 0.103681 | -340.646768 | -340.640444 | -340.6395 | -340.676948 | 22.759 | COC1=NNC=C1 | COc1cc[nH]n1 | false | CCC1CCCC1 | c1cn[nH]c1 | 98.105 | 25.1397 | 0.4183 | 2 | 1 |
120,199 | 3.91823 | 0.91237 | 0.82866 | 2.652 | 73.16 | -0.2359 | 0.059 | 0.2949 | 1,444.3245 | 0.156964 | -460.072319 | -460.06327 | -460.062326 | -460.10682 | 33.241 | CCOC1C2OC1C2O | CCOC1C2OC1C2O | true | CCCC1C2CC1C2C | C1C2CC1O2 | 130.143 | 30.0818 | -0.4666 | 3 | 1 |
103,161 | 1.91599 | 1.63027 | 1.26413 | 2.6847 | 76.21 | -0.2289 | 0.0301 | 0.259 | 1,140.8458 | 0.168472 | -440.304038 | -440.293865 | -440.292921 | -440.338879 | 36.718 | COC1(C)C(C)NC1=O | COC1(C)C(=O)NC1C | false | CCC1(C)C(C)CC1C | O=C1CCN1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
78,489 | 3.1744 | 1.31643 | 1.28903 | 2.0958 | 73.58 | -0.2352 | 0.0727 | 0.3079 | 1,071.4449 | 0.160657 | -422.983335 | -422.975578 | -422.974634 | -423.01566 | 30.294 | OC1C2C1C1OCCC21 | OC1C2C3CCOC3C12 | false | CC1C2C3CCCC3C12 | C1CC2C3CC3C2O1 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
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