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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
78,271 | 2.27731 | 1.62778 | 1.21954 | 1.5115 | 83.54 | -0.2008 | 0.0676 | 0.2684 | 1,131.2462 | 0.180844 | -387.003453 | -386.994151 | -386.993207 | -387.037133 | 35.783 | CC1C2C3C(O)C3C12C | CC1C2C3C(O)C3C12C | true | CC1C2C1C1(C)C(C)C21 | C1C2C1C1CC21 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
33,728 | 3.30435 | 1.51621 | 1.29109 | 1.8688 | 77.81 | -0.2503 | 0.0384 | 0.2887 | 1,000.4345 | 0.136631 | -384.607981 | -384.601026 | -384.600082 | -384.639052 | 29.031 | C#CC12CC(C1)C1OC21 | C#CC12CC(C1)C1OC12 | false | CCC12CC(C1)C1CC12 | C1C2CC1C1OC21 | 120.151 | 32.651 | 0.797 | 1 | 0 |
70,204 | 3.32745 | 1.27811 | 1.08485 | 2.5935 | 74.96 | -0.2391 | -0.0147 | 0.2244 | 1,155.1687 | 0.159032 | -423.055282 | -423.046967 | -423.046023 | -423.088321 | 32.04 | CC12CCC(=O)CC1O2 | CC12CCC(=O)CC1O2 | true | CC1CCC2(C)CC2C1 | O=C1CCC2OC2C1 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
85,953 | 2.68728 | 1.1512 | 1.03387 | 4.1273 | 74.8 | -0.2455 | 0.026 | 0.2714 | 1,250.4763 | 0.169335 | -440.310159 | -440.300241 | -440.299297 | -440.345564 | 37.073 | CC1(CC(O)C1)C(N)=O | CC1(C(N)=O)CC(O)C1 | false | CC1CC(C)(C(C)C)C1 | C1CCC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
39,351 | 2.8401 | 1.76415 | 1.32165 | 2.1688 | 77.33 | -0.2361 | 0.0775 | 0.3137 | 1,007.9711 | 0.174323 | -403.134816 | -403.127561 | -403.126617 | -403.166434 | 29.231 | C1N2CCC3COCC123 | C1CN2CC23COCC13 | false | C1CC2CCC3CC23C1 | C1CN2CC23COCC13 | 125.171 | 33.23 | 0.0909 | 2 | 0 |
89,927 | 3.24962 | 1.30084 | 1.10528 | 3.5644 | 80.31 | -0.2435 | 0.0112 | 0.2546 | 1,145.8144 | 0.160586 | -382.049496 | -382.041187 | -382.040243 | -382.082318 | 32.015 | CC1CC2(NCC12)C#N | CC1CC2(C#N)NCC12 | false | CCC12CCC1C(C)C2 | C1CC2NCC12 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
72,652 | 1.94372 | 1.92273 | 1.62027 | 1.2983 | 77.08 | -0.2485 | 0.0811 | 0.3296 | 1,017.7783 | 0.181894 | -424.234062 | -424.225395 | -424.224451 | -424.266894 | 34.06 | CC12CCC1(C)OCO2 | CC12CCC1(C)OCO2 | true | CC12CCCC1(C)CC2 | C1OC2CCC2O1 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
133,600 | 2.7779 | 1.37103 | 1.122 | 3.5537 | 47.51 | -0.2968 | -0.0123 | 0.2845 | 1,011.5264 | 0.073984 | -604.151883 | -604.144323 | -604.143379 | -604.185077 | 26.53 | FC(F)(F)C1COC1=O | O=C1OCC1C(F)(F)F | false | CC1CCC1C(C)(C)C | O=C1CCO1 | 140.06 | 20.504 | 0.7217 | 2 | 0 |
44,438 | 3.13919 | 1.85254 | 1.63927 | 3.4395 | 68.45 | -0.2377 | 0.0212 | 0.259 | 861.7638 | 0.127778 | -437.885282 | -437.879141 | -437.878197 | -437.915646 | 25.531 | N=C1OC2C3CC1OC23 | N=C1OC2C3CC1OC32 | false | CC1CC2C3CC1CC23 | N=C1OC2C3CC1OC32 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
71,234 | 2.75886 | 1.85864 | 1.70046 | 2.0771 | 73.76 | -0.2244 | 0.0751 | 0.2995 | 913.617 | 0.160663 | -422.99166 | -422.984683 | -422.983739 | -423.022473 | 29.217 | CC12CC3C(CO1)OC23 | CC12CC3C(CO1)OC32 | false | CC12CCC3CC1C3C2 | C1OC2CC3C1OC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
53,393 | 2.84663 | 1.02219 | 0.83602 | 1.9106 | 85.18 | -0.2426 | 0.026 | 0.2686 | 1,445.6554 | 0.157397 | -385.827449 | -385.817927 | -385.816982 | -385.864027 | 33.687 | CC#CC1OCC11CC1 | CC#CC1OCC12CC2 | false | CCCC1CCC12CC2 | C1CC12COC2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
58,342 | 2.07778 | 1.34534 | 1.00234 | 1.4103 | 82.44 | -0.2481 | -0.013 | 0.2352 | 1,303.6016 | 0.18096 | -420.447372 | -420.436923 | -420.435979 | -420.483952 | 37.61 | CC(C)N(C=O)C(C)=N | CC(=N)N(C=O)C(C)C | false | CCC(C(C)C)C(C)C | 128.175 | 36.4397 | 0.85037 | 2 | 1 | |
43,455 | 3.06874 | 1.47757 | 1.08347 | 1.9057 | 67.48 | -0.2661 | -0.0208 | 0.2453 | 1,061.5536 | 0.11391 | -453.97624 | -453.968856 | -453.967912 | -454.008574 | 27.917 | N=C1OC(=O)CC11CN1 | N=C1OC(=O)CC12CN2 | false | CC1CC(C)C2(CC2)C1 | N=C1OC(=O)CC12CN2 | 126.115 | 29.1694 | -0.74743 | 4 | 2 |
126,662 | 6.72544 | 0.69166 | 0.63581 | 4.3606 | 71.97 | -0.2467 | -0.0552 | 0.1915 | 1,715.3992 | 0.135388 | -451.274885 | -451.265982 | -451.265037 | -451.309829 | 31.096 | CCCNC1=NON=N1 | CCCNc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 128.135 | 30.8737 | 0.2865 | 5 | 1 |
40,122 | 2.23316 | 2.11285 | 1.29323 | 3.3004 | 73.81 | -0.2486 | 0.0026 | 0.2512 | 987.0972 | 0.135599 | -421.787994 | -421.780546 | -421.779602 | -421.819941 | 29.246 | C1OC11CC=CC11CO1 | C1=CC2(CO2)C2(C1)CO2 | false | C1CC2(CC2)C2(C1)CC2 | C1=CC2(CO2)C2(C1)CO2 | 124.139 | 31.123 | 0.4843 | 2 | 0 |
36,402 | 5.13496 | 0.8197 | 0.76873 | 4.4158 | 81.73 | -0.2351 | 0.0218 | 0.2569 | 1,489.3783 | 0.159274 | -382.037055 | -382.028407 | -382.027463 | -382.070993 | 32.125 | N#CCN1CC2(CC2)C1 | N#CCN1CC2(CC2)C1 | true | CCCC1CC2(CC2)C1 | C1CC12CNC2 | 122.171 | 33.72 | 0.60578 | 2 | 0 |
128,930 | 4.33265 | 1.04315 | 0.93743 | 3.2043 | 58.65 | -0.3037 | -0.0886 | 0.2152 | 1,160.6945 | 0.06437 | -484.787021 | -484.77951 | -484.778566 | -484.820939 | 25.404 | N#CCN=C1ON=NO1 | N#CCN=c1onno1 | false | CCCCC1CCCC1 | N=c1onno1 | 126.075 | 22.607 | -0.91312 | 6 | 0 |
102,254 | 2.62129 | 0.99632 | 0.75915 | 3.6339 | 77.41 | -0.241 | -0.0356 | 0.2054 | 1,501.4833 | 0.156737 | -419.231792 | -419.22126 | -419.220315 | -419.268425 | 36.251 | CNC(CC(C)=O)C#N | CNC(C#N)CC(C)=O | false | CCC(CC)CC(C)C | 126.159 | 33.7587 | 0.07708 | 3 | 1 | |
1,964 | 7.16538 | 1.53135 | 1.36524 | 3.894 | 61.85 | -0.2462 | 0.0378 | 0.284 | 894.6601 | 0.136738 | -325.808333 | -325.800958 | -325.800014 | -325.840001 | 26.64 | CCC1CC(=O)N1 | CCC1CC(=O)N1 | true | CCC1CC(C)C1 | O=C1CCN1 | 99.133 | 26.8387 | 0.2849 | 1 | 1 |
68,760 | 2.48547 | 1.70878 | 1.22908 | 4.2149 | 72.22 | -0.2368 | 0.0292 | 0.2661 | 1,040.0509 | 0.147586 | -439.120154 | -439.11144 | -439.110496 | -439.153087 | 33.123 | CC12CC1(O)CNC2=O | CC12CC1(O)CNC2=O | true | CC1CCC2(C)CC12C | O=C1NCC2CC12 | 127.143 | 30.6835 | -0.7427 | 2 | 2 |
113,597 | 3.21373 | 0.72573 | 0.62607 | 5.8024 | 93.63 | -0.2629 | -0.037 | 0.2259 | 1,762.8614 | 0.146998 | -364.799055 | -364.789622 | -364.788678 | -364.83424 | 33.782 | CCC1CC1C#CC#N | CCC1CC1C#CC#N | true | CCCCC1CC1CC | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
117,604 | 2.19747 | 1.14899 | 0.94556 | 4.6354 | 79.18 | -0.2464 | 0.0044 | 0.2507 | 1,335.0782 | 0.145841 | -398.077622 | -398.067279 | -398.066335 | -398.112865 | 37.108 | CNCC(N)(C#C)C#N | C#CC(N)(C#N)CNC | false | CCCC(C)(CC)CC | 123.159 | 35.2911 | -0.93992 | 3 | 2 | |
84,281 | 3.21562 | 1.50217 | 1.21815 | 2.4834 | 69.83 | -0.2546 | -0.0091 | 0.2454 | 1,018.7306 | 0.137054 | -458.917158 | -458.909729 | -458.908785 | -458.948839 | 29.62 | OC1C=C2COC2C1O | OC1C=C2COC2C1O | true | CC1CC2CCC2C1C | C1=C2COC2CC1 | 128.127 | 29.8366 | -0.953 | 3 | 2 |
113,220 | 3.21454 | 0.95759 | 0.83501 | 1.5638 | 86.29 | -0.2407 | 0.0637 | 0.3044 | 1,495.6573 | 0.205488 | -384.424213 | -384.414163 | -384.413219 | -384.459376 | 37.499 | CCC1NC1(C)C1CN1 | CCC1NC1(C)C1CN1 | true | CCC1CC1(C)C1CC1 | C1NC1C1CN1 | 126.203 | 37.4104 | 0.0987 | 2 | 2 |
128,494 | 2.35011 | 1.55713 | 0.94226 | 6.4428 | 71.71 | -0.2396 | -0.0012 | 0.2384 | 1,161.425 | 0.102641 | -432.889725 | -432.881703 | -432.880759 | -432.922864 | 28.491 | COC1=C(C=NN1)C#N | COc1[nH]ncc1C#N | false | CCC1CCCC1CC | c1cn[nH]c1 | 123.115 | 29.8547 | 0.28998 | 3 | 1 |
119,988 | 2.92342 | 0.90002 | 0.8737 | 3.6804 | 75.48 | -0.2404 | 0.056 | 0.2964 | 1,476.0228 | 0.180841 | -461.32495 | -461.31478 | -461.313835 | -461.360736 | 36.894 | CCOC1C(O)C1CO | CCOC1C(O)C1CO | true | CCCC1C(C)C1CC | C1CC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
38,644 | 2.88069 | 2.27663 | 1.97492 | 0.1885 | 70.16 | -0.2267 | 0.0018 | 0.2285 | 789.3823 | 0.140009 | -421.811109 | -421.805548 | -421.804604 | -421.840596 | 24.988 | C1C2OC3C=CC2OC13 | C1=CC2OC3CC2OC13 | false | C1CC2CC3CC2CC13 | C1=CC2OC3CC2OC13 | 124.139 | 31.079 | 0.4811 | 2 | 0 |
68,090 | 3.20289 | 1.51509 | 1.39964 | 1.4082 | 78.79 | -0.2229 | -0.0067 | 0.2163 | 1,011.7335 | 0.158817 | -385.878861 | -385.87095 | -385.870006 | -385.910383 | 32.874 | CC12CC(O)(C=C1)C=C2 | CC12C=CC(O)(C=C1)C2 | false | CC12CCC(C)(CC1)C2 | C1=CC2C=CC1C2 | 122.167 | 35.9538 | 1.2535 | 1 | 1 |
133,056 | 4.99489 | 0.99675 | 0.83526 | 2.9916 | 67.01 | -0.2592 | -0.054 | 0.2052 | 1,255.9082 | 0.101156 | -478.012436 | -478.004761 | -478.003817 | -478.045427 | 27.677 | OCC1=CN=C(F)C=N1 | OCc1cnc(F)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 128.106 | 27.9128 | 0.108 | 3 | 1 |
118,346 | 2.38378 | 0.94367 | 0.80436 | 0.83 | 79.7 | -0.2044 | -0.0254 | 0.179 | 1,522.1461 | 0.190778 | -441.466683 | -441.455453 | -441.454509 | -441.503582 | 39.248 | CN(C)C(CCO)C=O | CN(C)C(C=O)CCO | false | CCCC(CC)C(C)C | 131.175 | 35.2418 | -0.5021 | 3 | 1 | |
95,068 | 2.79326 | 1.56936 | 1.24123 | 0.3922 | 78.18 | -0.2382 | 0.0774 | 0.3156 | 1,088.9522 | 0.183994 | -424.208385 | -424.200526 | -424.199582 | -424.240198 | 32.158 | CC1COC2CC(C2)O1 | CC1COC2CC(C2)O1 | true | CC1CCC2CC(C1)C2 | C1COC2CC(C2)O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
44,472 | 4.28584 | 1.4121 | 1.29668 | 3.5261 | 72.91 | -0.2494 | 0.0471 | 0.2964 | 985.5217 | 0.14002 | -417.979861 | -417.9735 | -417.972556 | -418.010319 | 27.078 | O=C1NC2C3CC2(C3)N1 | O=C1NC2C3CC2(C3)N1 | true | CC1CC2C3CC2(C1)C3 | O=C1NC2C3CC2(C3)N1 | 124.143 | 30.9104 | -0.1698 | 1 | 2 |
68,637 | 2.42521 | 1.62366 | 1.35611 | 2.582 | 75.03 | -0.2432 | -0.0246 | 0.2186 | 1,026.3717 | 0.159475 | -423.025436 | -423.017216 | -423.016271 | -423.058399 | 31.67 | OC12CC(CC1)C2C=O | O=CC1C2CCC1(O)C2 | false | CCC1C2CCC1(C)C2 | C1CC2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
50,259 | 3.11423 | 1.36268 | 1.09184 | 4.3643 | 63.82 | -0.2611 | -0.0238 | 0.2373 | 1,060.4284 | 0.101327 | -473.838258 | -473.830944 | -473.83 | -473.870977 | 26.293 | O=CN1CC2OC(=O)C12 | O=CN1CC2OC(=O)C21 | false | CCC1CC2CC(C)C12 | O=C1OC2CNC12 | 127.099 | 26.438 | -1.2476 | 3 | 0 |
50,411 | 2.57294 | 1.6617 | 1.2213 | 2.7284 | 70.14 | -0.2388 | -0.0356 | 0.2032 | 1,022.4382 | 0.123876 | -437.88484 | -437.87707 | -437.876126 | -437.917824 | 28.73 | O=CC1OC=NC11CC1 | O=CC1OC=NC12CC2 | false | CCC1CCCC12CC2 | C1=NC2(CC2)CO1 | 125.127 | 31.394 | 0.145 | 3 | 0 |
104,872 | 2.38697 | 1.37823 | 1.12392 | 2.0853 | 79.6 | -0.2414 | 0.0192 | 0.2606 | 1,196.9483 | 0.182023 | -424.22116 | -424.211743 | -424.210799 | -424.255487 | 35.281 | COC1(CO)CCC=C1 | COC1(CO)C=CCC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
32,881 | 5.09357 | 0.73666 | 0.68194 | 2.7279 | 80.29 | -0.1716 | 0.051 | 0.2227 | 1,645.0229 | 0.160008 | -419.231375 | -419.221669 | -419.220725 | -419.266613 | 35.378 | NC1=CNC(CCO)=C1 | Nc1c[nH]c(CCO)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 126.159 | 35.9949 | 0.1317 | 2 | 3 |
38,426 | 3.71112 | 1.27572 | 1.26754 | 1.6578 | 77.58 | -0.2364 | 0.0725 | 0.3088 | 1,088.123 | 0.173266 | -403.119959 | -403.112399 | -403.111455 | -403.152285 | 30.141 | C1CC2(CC3NC3C2)O1 | C1CC2(CC3NC3C2)O1 | true | C1CC2(C1)CC1CC1C2 | C1CC2(CC3NC3C2)O1 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
126,272 | 2.01687 | 1.6247 | 0.95293 | 4.4511 | 75.11 | -0.2782 | -0.068 | 0.2102 | 1,191.7971 | 0.11299 | -416.819631 | -416.811445 | -416.810501 | -416.853398 | 29.008 | CCC1=C(ON=C1)C#N | CCc1cnoc1C#N | false | CCC1CCCC1CC | c1cnoc1 | 122.127 | 30.596 | 1.10868 | 3 | 0 |
24,137 | 5.4447 | 0.96601 | 0.85517 | 1.6987 | 75.33 | -0.2011 | 0.0311 | 0.2322 | 1,333.2325 | 0.137714 | -418.019368 | -418.011544 | -418.0106 | -418.052553 | 29.372 | C1CC1NC1=NC=CO1 | c1coc(NC2CC2)n1 | false | C1CCC(CC2CC2)C1 | c1coc(NC2CC2)n1 | 124.143 | 33.1477 | 1.2489 | 3 | 1 |
83,334 | 1.99738 | 1.58251 | 1.43649 | 0.1355 | 92.12 | -0.273 | 0.0853 | 0.3582 | 1,163.9932 | 0.229877 | -352.363304 | -352.353949 | -352.353004 | -352.396348 | 37.553 | CC1C2CCC1(C)C2C | CC1C2CCC1(C)C2C | true | CC1C2CCC1(C)C2C | C1CC2CC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
83,087 | 2.28388 | 1.65657 | 1.4232 | 1.1209 | 82.54 | -0.2288 | 0.0195 | 0.2483 | 1,055.1045 | 0.184202 | -387.086934 | -387.078852 | -387.077908 | -387.118774 | 33.09 | CC1C2CC=CC1C2O | CC1C2C=CCC1C2O | false | CC1C2CCCC1C2C | C1=CC2CC(C1)C2 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
26,330 | 3.94527 | 0.97773 | 0.81287 | 1.8084 | 79.09 | -0.2125 | 0.0214 | 0.2339 | 1,426.3021 | 0.158187 | -423.06355 | -423.05421 | -423.053266 | -423.098001 | 34.413 | CC(O)C1=COC(C)=C1 | Cc1cc(C(C)O)co1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 126.155 | 34.0788 | 1.64132 | 2 | 1 |
60,425 | 4.3782 | 0.606 | 0.55314 | 2.386 | 80 | -0.2638 | 0.0594 | 0.3232 | 2,032.2265 | 0.192434 | -441.543773 | -441.53272 | -441.531775 | -441.581363 | 39.188 | CC(C)CCOC(N)=O | CC(C)CCOC(N)=O | true | CC(C)CCCC(C)C | 131.175 | 34.9904 | 1.1278 | 2 | 1 | |
68,398 | 2.1542 | 1.77425 | 1.51527 | 1.2842 | 84.24 | -0.2534 | 0.0725 | 0.326 | 1,054.1308 | 0.206378 | -388.290939 | -388.282169 | -388.281225 | -388.323196 | 36.313 | CC1(C)CC2CC1(O)C2 | CC1(C)CC2CC1(O)C2 | true | CC1(C)CC2CC1(C)C2 | C1CC2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
100,103 | 2.93566 | 0.84471 | 0.7935 | 1.2101 | 92.54 | -0.2558 | 0.0621 | 0.3179 | 1,674.0665 | 0.248673 | -390.710189 | -390.698163 | -390.697218 | -390.747012 | 45.087 | CCC(C)(O)CC(C)C | CCC(C)(O)CC(C)C | true | CCC(C)(C)CC(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
46,946 | 2.64098 | 2.10585 | 1.56184 | 3.2489 | 67.53 | -0.248 | -0.0166 | 0.2314 | 868.9641 | 0.126245 | -437.859554 | -437.852923 | -437.851979 | -437.890595 | 26.316 | O=C1COC2CC3C2N13 | O=C1COC2CC3C2N13 | true | CC1CCC2CC3C1C23 | O=C1COC2CC3C2N13 | 125.127 | 28.779 | -0.6317 | 2 | 0 |
33,165 | 3.09229 | 1.04967 | 0.842 | 3.9162 | 85.17 | -0.2093 | 0.0365 | 0.2458 | 1,434.7555 | 0.1833 | -383.324262 | -383.314712 | -383.313768 | -383.35943 | 34.559 | CCCN1C=CN=C1C | CCCn1ccnc1C | false | CCCC1CCCC1C | c1c[nH]cn1 | 124.187 | 37.255 | 1.60152 | 2 | 0 |
53,920 | 1.87241 | 1.59622 | 1.25616 | 4.4018 | 64.06 | -0.296 | -0.0719 | 0.2241 | 1,057.02 | 0.085024 | -452.759352 | -452.749739 | -452.748795 | -452.794512 | 32.685 | CC(=O)C(O)(C#N)C#N | CC(=O)C(O)(C#N)C#N | true | CCC(C)(CC)C(C)C | 124.099 | 26.8568 | -0.64634 | 4 | 1 | |
55,821 | 3.5919 | 1.0602 | 0.97499 | 1.9363 | 76.14 | -0.2607 | 0.017 | 0.2777 | 1,289.4487 | 0.158374 | -423.032761 | -423.023871 | -423.022927 | -423.068054 | 32.098 | CC(=O)OC1C2CCC12 | CC(=O)OC1C2CCC21 | false | CC(C)CC1C2CCC21 | C1CC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
21,690 | 3.46982 | 2.36427 | 1.40699 | 1.6595 | 65.89 | -0.2212 | -0.0395 | 0.1817 | 808.9178 | 0.0973 | -394.766931 | -394.760305 | -394.759361 | -394.797476 | 25.61 | NC1=NOC=CC1=N | N=c1cconc1N | false | CC1CCCCC1C | N=c1cconc1 | 111.104 | 26.7701 | -0.26373 | 4 | 2 |
98,300 | 3.8049 | 0.94161 | 0.81291 | 3.6247 | 82.09 | -0.2137 | 0.0651 | 0.2788 | 1,480.158 | 0.181724 | -420.418667 | -420.408234 | -420.40729 | -420.454801 | 36.971 | CNC(=O)N(C)C1CC1 | CNC(=O)N(C)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 128.175 | 35.2407 | 0.42 | 1 | 1 |
61,884 | 3.0651 | 0.83345 | 0.68957 | 3.254 | 80.56 | -0.2386 | -0.0176 | 0.221 | 1,644.0016 | 0.179029 | -424.213709 | -424.203456 | -424.202512 | -424.250436 | 36.447 | CC(CC=O)OC1CC1 | CC(CC=O)OC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
5,314 | 4.57762 | 1.63878 | 1.24816 | 1.2822 | 72.61 | -0.177 | 0.0382 | 0.2152 | 972.6128 | 0.142581 | -363.87875 | -363.870863 | -363.869919 | -363.91105 | 29.024 | CN(C)C1=CC=CO1 | CN(C)c1ccco1 | false | CC(C)C1CCCC1 | c1ccoc1 | 111.144 | 33.035 | 1.3456 | 2 | 0 |
113,505 | 3.49023 | 0.99504 | 0.87476 | 3.4843 | 78.35 | -0.2409 | -0.0366 | 0.2042 | 1,388.9181 | 0.156936 | -423.020078 | -423.010882 | -423.009938 | -423.054719 | 33.431 | CCC1OC11CCC1=O | CCC1OC12CCC2=O | false | CCC1CC12CCC2C | O=C1CCC12CO2 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
42,739 | 2.74301 | 1.64105 | 1.25386 | 2.9858 | 71.21 | -0.2342 | -0.0291 | 0.2051 | 995.558 | 0.112013 | -420.574491 | -420.567105 | -420.566161 | -420.606464 | 28.515 | O=C1C2CC(O2)C1C#C | C#CC1C(=O)C2CC1O2 | false | CCC1C2CC(C2)C1C | O=C1CC2CC1O2 | 122.123 | 30.608 | -0.024 | 2 | 0 |
1,187 | 4.34167 | 1.6366 | 1.63065 | 2.6199 | 63.41 | -0.2604 | 0.0669 | 0.3272 | 871.3942 | 0.168887 | -348.048844 | -348.039503 | -348.038559 | -348.08189 | 33.492 | CC(C)(CO)CO | CC(C)(CO)CO | true | CCC(C)(C)CC | 104.149 | 27.9526 | -0.0028 | 2 | 2 | |
54,950 | 3.14033 | 1.06135 | 0.95083 | 3.353 | 77.36 | -0.2523 | -0.0387 | 0.2136 | 1,288.5066 | 0.130891 | -421.791583 | -421.781722 | -421.780778 | -421.826522 | 35.338 | CC(=O)C1OC1(C)C#C | C#CC1(C)OC1C(C)=O | false | CCC1(C)CC1C(C)C | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
132,756 | 2.46781 | 1.8096 | 1.05078 | 1.9606 | 66.92 | -0.2492 | -0.0339 | 0.2154 | 1,044.0039 | 0.100954 | -478.036627 | -478.028924 | -478.02798 | -478.069077 | 28.378 | CC1=C(O)C(F)=NC=N1 | Cc1ncnc(F)c1O | false | CC1CCCC(C)C1C | c1cncnc1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
35,399 | 3.12942 | 1.68269 | 1.38885 | 2.9594 | 69.76 | -0.2507 | 0.0181 | 0.2688 | 930.3822 | 0.111359 | -420.503369 | -420.496294 | -420.49535 | -420.534828 | 27.848 | C#CC1OC2C3OC3C12 | C#CC1OC2C3OC3C12 | true | CCC1CC2C3CC3C12 | C1OC2C1C1OC21 | 122.123 | 29.645 | -0.2158 | 2 | 0 |
117,530 | 2.23583 | 1.272 | 0.85491 | 6.8342 | 74.53 | -0.2457 | 0.0278 | 0.2734 | 1,327.0266 | 0.146681 | -439.081376 | -439.071856 | -439.070911 | -439.116189 | 34.791 | [NH3+]CCC(C#C)C([O-])=O | C#CC(CC[NH3+])C(=O)[O-] | false | CCCC(CC)C(C)C | 127.143 | 29.7021 | -2.3823 | 2 | 1 | |
51,149 | 3.08509 | 1.1668 | 0.94953 | 4.1406 | 69.88 | -0.2486 | -0.0258 | 0.2228 | 1,207.4375 | 0.123183 | -437.88416 | -437.875852 | -437.874908 | -437.918235 | 30.004 | O=CCC12CC1NC2=O | O=CCC12CC1NC2=O | true | CCCC12CC1CC2C | O=C1NC2CC12 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
133,798 | 2.95651 | 0.8572 | 0.77653 | 1.8425 | 61.31 | -0.2889 | 0.0699 | 0.3588 | 1,498.1906 | 0.142131 | -570.60397 | -570.594014 | -570.59307 | -570.639694 | 35.336 | CCCC(O)C(F)(F)F | CCCC(O)C(F)(F)F | true | CCCC(C)C(C)(C)C | 142.12 | 26.9698 | 1.7097 | 1 | 1 | |
93,689 | 3.15226 | 1.1824 | 1.09538 | 1.1908 | 74.4 | -0.2485 | 0.0637 | 0.3121 | 1,214.4468 | 0.181251 | -461.369951 | -461.360578 | -461.359634 | -461.403319 | 36.316 | CC1(C)OCC(O)CO1 | CC1(C)OCC(O)CO1 | true | CC1CCC(C)(C)CC1 | C1COCOC1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
70,738 | 2.41964 | 1.52508 | 1.15661 | 1.2347 | 85.16 | -0.2418 | 0.0852 | 0.327 | 1,175.2605 | 0.207864 | -388.289225 | -388.280761 | -388.279817 | -388.321627 | 34.387 | CC12CC1COCCC2 | CC12CCCOCC1C2 | false | CC12CCCCCC1C2 | C1COCC2CC2C1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
94,906 | 2.08919 | 1.72294 | 1.40609 | 1.2745 | 84.42 | -0.2241 | 0.0323 | 0.2565 | 1,060.5274 | 0.171249 | -365.967098 | -365.958587 | -365.957642 | -365.999727 | 33.561 | CC1CCC2C(C#C)N12 | C#CC1C2CCC(C)N12 | false | CCC1C2CCC(C)C12 | C1CC2CN2C1 | 121.183 | 36.944 | 0.8547 | 1 | 0 |
30,343 | 3.10728 | 1.70182 | 1.15057 | 5.125 | 73.22 | -0.2013 | 0.0412 | 0.2425 | 1,038.3108 | 0.138951 | -418.045375 | -418.03803 | -418.037086 | -418.077357 | 28.075 | CC1COC2=NC=CN12 | CC1COc2nccn21 | false | CC1CCC2CCCC12 | c1cn2c(n1)OCC2 | 124.143 | 32.433 | 0.8365 | 3 | 0 |
109,161 | 3.25717 | 1.13266 | 0.86899 | 2.6801 | 71.92 | -0.2453 | -0.0493 | 0.196 | 1,285.2325 | 0.135145 | -458.989088 | -458.980156 | -458.979212 | -459.023227 | 32.297 | OCC1=CCC(O)C1=O | O=C1C(CO)=CCC1O | false | CCC1CCC(C)C1C | O=C1C=CCC1 | 128.127 | 30.7996 | -0.7612 | 3 | 2 |
108,673 | 2.30911 | 1.32165 | 0.9254 | 1.422 | 89.24 | -0.2243 | 0.0279 | 0.2523 | 1,357.2936 | 0.205829 | -388.310155 | -388.300368 | -388.299424 | -388.344928 | 36.455 | CCC1=C(C)COCC1 | CCC1=C(C)COCC1 | true | CCC1CCCCC1C | C1=CCOCC1 | 126.199 | 38.427 | 2.1332 | 1 | 0 |
61,229 | 3.45286 | 0.96713 | 0.84554 | 4.3369 | 72.66 | -0.2705 | 0.0308 | 0.3013 | 1,358.7602 | 0.145369 | -439.078025 | -439.068396 | -439.067451 | -439.112758 | 35.44 | OC(CC#N)C1(O)CC1 | N#CCC(O)C1(O)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 127.143 | 30.4206 | -0.21412 | 3 | 2 |
5,903 | 3.90792 | 1.25429 | 1.20342 | 0.1669 | 79.54 | -0.2575 | 0.0377 | 0.2952 | 1,082.9212 | 0.149583 | -310.609538 | -310.599995 | -310.599051 | -310.642967 | 35.698 | CC(C)(CC#C)C#C | C#CCC(C)(C)C#C | false | CCCC(C)(C)CC | 106.168 | 36.064 | 1.6691 | 0 | 0 | |
10,140 | 2.80785 | 1.40018 | 0.98462 | 3.201 | 68.51 | -0.2878 | -0.0121 | 0.2756 | 1,164.7283 | 0.115738 | -362.620538 | -362.611539 | -362.610595 | -362.654693 | 30.982 | CCOC(C#C)C#N | C#CC(C#N)OCC | false | CCCC(CC)CC | 109.128 | 29.86 | 0.54828 | 2 | 0 | |
111,464 | 2.69523 | 1.45706 | 1.05824 | 2.7905 | 79.46 | -0.2486 | 0.0243 | 0.2729 | 1,181.3499 | 0.171922 | -403.159001 | -403.150602 | -403.149658 | -403.192217 | 32.413 | CCC1C2CC2OC1=N | CCC1C(=N)OC2CC21 | false | CCC1C(C)CC2CC21 | N=C1CC2CC2O1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
18,963 | 6.26831 | 1.40751 | 1.40106 | 1.02 | 72.68 | -0.2448 | 0.0941 | 0.3389 | 958.8908 | 0.154164 | -347.714489 | -347.707508 | -347.706564 | -347.745809 | 26.835 | COC1C2C3CC2C13 | COC1C2C3CC2C31 | false | CCC1C2C3CC2C13 | C1C2C3CC2C13 | 110.156 | 29.374 | 0.8971 | 1 | 0 |
118,381 | 3.13708 | 0.82999 | 0.6932 | 1.6881 | 84.05 | -0.255 | 0.0483 | 0.3033 | 1,636.572 | 0.154723 | -385.806486 | -385.795721 | -385.794777 | -385.843073 | 37.797 | COCC(CC#C)C#C | C#CCC(C#C)COC | false | CCCC(CC)CCC | 122.167 | 37.649 | 0.9055 | 1 | 0 | |
36,078 | 3.73086 | 1.23539 | 1.14731 | 4.2059 | 75.49 | -0.2512 | 0.0302 | 0.2814 | 1,098.6527 | 0.137502 | -380.818251 | -380.810811 | -380.809867 | -380.850758 | 28.398 | N#CCC12C3CC1CN23 | N#CCC12C3CC1N2C3 | false | CCCC12C3CC1C2C3 | C1C2CN3C1C23 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
69,178 | 2.23959 | 1.8469 | 1.24821 | 3.3621 | 73.63 | -0.2378 | -0.0252 | 0.2126 | 1,035.9069 | 0.133863 | -421.791706 | -421.783393 | -421.782449 | -421.824486 | 31.312 | CC12OC1C(=O)C21CC1 | CC12OC1C(=O)C21CC1 | true | CC1C2CC2(C)C12CC2 | O=C1C2OC2C12CC2 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
33,959 | 3.38901 | 1.43868 | 1.25336 | 3.4911 | 69.72 | -0.2664 | 0.0004 | 0.2668 | 994.1194 | 0.114204 | -416.774718 | -416.767823 | -416.766879 | -416.806001 | 27.027 | N#CC12NC1CC1OC21 | N#CC12NC1CC1OC12 | false | CCC12CC1CC1CC12 | C1C2NC2C2OC12 | 122.127 | 28.5457 | -0.60832 | 3 | 1 |
30,951 | 2.40247 | 1.39941 | 0.93499 | 3.6371 | 69.66 | -0.2072 | 0.0354 | 0.2426 | 1,232.5883 | 0.122956 | -475.046007 | -475.037192 | -475.036248 | -475.0799 | 31.884 | CCC1=C(O)OC(=N)O1 | CCc1oc(=N)oc1O | false | CCC1CC(C)CC1C | N=c1occo1 | 129.115 | 27.8715 | 0.62007 | 4 | 2 |
48,473 | 2.18332 | 1.63527 | 1.23015 | 2.3131 | 73.85 | -0.2421 | -0.0363 | 0.2058 | 1,052.4948 | 0.109535 | -420.589062 | -420.580439 | -420.579495 | -420.623098 | 30.905 | O=CC1(OCC=C1)C#C | C#CC1(C=O)C=CCO1 | false | CCC1(CC)CCCC1 | C1=CCOC1 | 122.123 | 32.72 | 0.1437 | 2 | 0 |
30,772 | 2.97713 | 1.34708 | 0.96058 | 1.4098 | 75.93 | -0.1772 | 0.0529 | 0.2301 | 1,210.7691 | 0.148236 | -439.115203 | -439.106179 | -439.105235 | -439.149228 | 33.248 | CN1C=CC(CO)=C1O | Cn1ccc(CO)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 127.143 | 33.0006 | 0.223 | 3 | 2 |
15,500 | 3.87373 | 1.99669 | 1.32849 | 6.4455 | 62.18 | -0.2501 | -0.0559 | 0.1942 | 848.8313 | 0.096204 | -398.66107 | -398.654296 | -398.653352 | -398.692332 | 24.248 | O=CN1CC=CC1=O | O=CN1CC=CC1=O | true | CCC1CCCC1C | O=C1C=CCN1 | 111.1 | 26.917 | -0.4588 | 2 | 0 |
30,468 | 6.39638 | 0.89362 | 0.78797 | 4.1528 | 80.99 | -0.1959 | -0.0326 | 0.1633 | 1,377.0226 | 0.113127 | -413.024426 | -413.015527 | -413.014582 | -413.058395 | 31.222 | CN=C1NC=C(N1)C#N | CN=c1[nH]cc(C#N)[nH]1 | false | CCC1CCC(CC)C1 | N=c1[nH]cc[nH]1 | 122.131 | 31.3454 | -0.25502 | 2 | 2 |
75,056 | 2.24236 | 1.67047 | 1.23303 | 2.2797 | 77.36 | -0.2459 | -0.0256 | 0.2203 | 1,092.4712 | 0.156844 | -423.067413 | -423.058002 | -423.057058 | -423.101249 | 35.305 | CC1=CCC(=O)C1(C)O | CC1=CCC(=O)C1(C)O | true | CC1CCC(C)C1(C)C | O=C1CC=CC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
80,775 | 3.56814 | 0.99275 | 0.90476 | 4.0982 | 73.11 | -0.2191 | -0.0185 | 0.2006 | 1,305.4352 | 0.145891 | -439.028905 | -439.020192 | -439.019248 | -439.063057 | 31.964 | OC1C2CN(CC=O)C12 | O=CCN1CC2C(O)C21 | false | CCCC1CC2C(C)C12 | C1NC2CC12 | 127.143 | 30.9218 | -1.1398 | 3 | 1 |
98,764 | 3.08625 | 1.21168 | 1.01518 | 4.4628 | 76.69 | -0.2262 | 0.0364 | 0.2626 | 1,225.9737 | 0.160579 | -419.193171 | -419.184448 | -419.183504 | -419.227307 | 32.055 | CNC(=O)C1CC2NC12 | CNC(=O)C1CC2NC21 | false | CCC(C)C1CC2CC21 | C1CC2NC12 | 126.159 | 32.8854 | -0.9073 | 2 | 2 |
51,271 | 5.92739 | 0.81596 | 0.73159 | 3.4988 | 73.36 | -0.2394 | -0.0297 | 0.2097 | 1,466.1083 | 0.123863 | -434.101174 | -434.092482 | -434.091538 | -434.136208 | 30.551 | N=C1CN=C(CC=O)N1 | N=C1CN=C(CC=O)N1 | true | CCCC1CCC(C)C1 | N=C1CN=CN1 | 125.131 | 33.8454 | -0.44563 | 3 | 2 |
126,063 | 3.09174 | 1.5952 | 1.16405 | 3.6263 | 69.56 | -0.2536 | -0.0455 | 0.2081 | 1,029.5033 | 0.126336 | -434.017003 | -434.009685 | -434.00874 | -434.049042 | 27.792 | CC1NCC2=NON=C12 | CC1NCc2nonc21 | false | CC1CCC2CCCC12 | C1NCc2nonc21 | 125.131 | 29.5527 | 0.2338 | 4 | 1 |
74,078 | 2.7616 | 1.51804 | 1.10553 | 3.8241 | 75.63 | -0.2374 | -0.0623 | 0.1752 | 1,118.2998 | 0.134194 | -421.844963 | -421.836397 | -421.835452 | -421.877945 | 31.792 | CC1=CC(=O)C2(C)OC12 | CC1=CC(=O)C2(C)OC12 | true | CC1CC(C)C2(C)CC12 | O=C1C=CC2OC12 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
88,453 | 2.233 | 1.45957 | 1.25181 | 2.6703 | 75.75 | -0.217 | 0.0658 | 0.2828 | 1,124.5987 | 0.16863 | -440.218029 | -440.208384 | -440.20744 | -440.252042 | 36.566 | CN1CC1C1(O)CC1O | CN1CC1C1(O)CC1O | true | CC1CC1C1(C)CC1C | C1CC1C1CN1 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
131,885 | 2.78652 | 1.66195 | 1.04779 | 3.0531 | 66.11 | -0.2814 | -0.0954 | 0.186 | 1,041.1891 | 0.088794 | -489.831917 | -489.824228 | -489.823284 | -489.865503 | 26.512 | CC1=C(OC=N1)N(=O)=O | Cc1ncoc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1cocn1 | 128.087 | 27.8944 | 0.89122 | 4 | 0 |
129,541 | 5.24854 | 1.05672 | 0.87962 | 5.1305 | 57.22 | -0.285 | -0.0444 | 0.2405 | 1,186.6667 | 0.077041 | -505.934177 | -505.926273 | -505.925329 | -505.968714 | 26.952 | NC(=O)OC1=NON=C1 | NC(=O)Oc1cnon1 | false | CC(C)CC1CCCC1 | c1cnon1 | 129.075 | 24.5094 | -0.4729 | 5 | 1 |
20,837 | 5.73611 | 1.29272 | 1.14041 | 2.7245 | 71.11 | -0.2484 | 0.0152 | 0.2636 | 1,088.2595 | 0.143659 | -360.082329 | -360.074203 | -360.073259 | -360.115739 | 28.35 | CCC1=NN(C)C=N1 | CCc1ncn(C)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 111.148 | 30.381 | 0.3775 | 3 | 0 |
1,820 | 6.79694 | 2.45561 | 1.8039 | 2.3239 | 52.72 | -0.2894 | -0.0955 | 0.1939 | 625.2566 | 0.068242 | -359.368793 | -359.36354 | -359.362596 | -359.397857 | 19.278 | N=C1OC(=O)C=C1 | N=C1C=CC(=O)O1 | false | CC1CCC(C)C1 | N=C1C=CC(=O)O1 | 97.073 | 22.9587 | 0.07667 | 3 | 1 |
46,856 | 2.51218 | 1.82181 | 1.26168 | 5.2733 | 71.45 | -0.252 | -0.0564 | 0.1956 | 991.171 | 0.125854 | -437.897921 | -437.890584 | -437.88964 | -437.929922 | 28.304 | N=C1OCC2CC2C1=O | N=C1OCC2CC2C1=O | true | CC1CCC2CC2C1C | N=C1OCC2CC2C1=O | 125.127 | 30.2827 | 0.19907 | 3 | 1 |
112,160 | 3.274 | 1.10866 | 0.8826 | 4.3875 | 79.45 | -0.2643 | -0.034 | 0.2303 | 1,357.3333 | 0.158448 | -423.096078 | -423.086888 | -423.085944 | -423.130347 | 33.34 | CCC1OC(=O)C(C)=C1 | CCC1C=C(C)C(=O)O1 | false | CCC1CC(C)C(C)C1 | O=C1C=CCO1 | 126.155 | 33.928 | 1.2681 | 2 | 0 |
63,700 | 2.41712 | 1.54253 | 1.18445 | 1.2304 | 85.43 | -0.2464 | 0.0745 | 0.3209 | 1,170.0703 | 0.204143 | -388.275965 | -388.266478 | -388.265533 | -388.309627 | 37.602 | CC1(O)CC2(C)CCC12 | CC1(O)CC2(C)CCC12 | true | CC1(C)CC2(C)CCC12 | C1CC2CCC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
57,015 | 2.42735 | 1.3173 | 0.90103 | 2.9961 | 82.07 | -0.237 | -0.0198 | 0.2172 | 1,297.8828 | 0.156475 | -385.86728 | -385.857718 | -385.856773 | -385.902147 | 35.141 | CC(C#C)C1CCC1=O | C#CC(C)C1CCC1=O | false | CCC(C)C1CCC1C | O=C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
107,186 | 2.92666 | 1.42194 | 1.16805 | 1.7589 | 74.48 | -0.2349 | 0.0666 | 0.3015 | 1,099.3151 | 0.160075 | -419.115879 | -419.107707 | -419.106762 | -419.148466 | 31.808 | CN1C2C3NC3(CO)C12 | CN1C2C3NC3(CO)C21 | false | CCC12CC1C1C(C)C12 | N1C2C1C1NC21 | 126.159 | 32.0795 | -1.6145 | 3 | 2 |
81,394 | 4.26471 | 1.13723 | 1.09218 | 4.8124 | 76 | -0.2655 | 0.0149 | 0.2804 | 1,155.4725 | 0.148838 | -401.937484 | -401.929735 | -401.928791 | -401.969629 | 30.107 | CC1C2CC1C(O2)C#N | CC1C2CC1C(C#N)O2 | false | CCC1CC2CC1C2C | C1OC2CC1C2 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
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