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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
29,523 | 3.00108 | 1.57397 | 1.05502 | 1.6708 | 79.96 | -0.1679 | 0.0546 | 0.2225 | 1,116.0723 | 0.151655 | -398.144253 | -398.136191 | -398.135247 | -398.176495 | 31.353 | NC1=CNC2=C1NCC2 | Nc1c[nH]c2c1NCC2 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)CCN2 | 123.159 | 37.3988 | 0.5649 | 2 | 3 |
73,717 | 2.65071 | 1.81267 | 1.36455 | 1.5598 | 81.06 | -0.2215 | 0.0869 | 0.3084 | 1,027.31 | 0.18471 | -387.070587 | -387.063033 | -387.062089 | -387.101976 | 31.364 | CC12CCCC3OC1C23 | CC12CCCC3OC1C32 | false | CC12CCCC3CC1C32 | C1CC2OC3C(C1)C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
105,656 | 2.001 | 1.47444 | 1.17822 | 4.7993 | 76.1 | -0.2369 | 0.0273 | 0.2642 | 1,161.6124 | 0.160846 | -415.357141 | -415.347495 | -415.346551 | -415.391808 | 35.245 | NCC1(NCC1N)C#N | N#CC1(CN)NCC1N | false | CCC1(CC)CCC1C | C1CNC1 | 126.163 | 33.3765 | -1.86202 | 4 | 3 |
113,662 | 3.50813 | 0.8601 | 0.7874 | 1.4351 | 81.32 | -0.2652 | 0.0141 | 0.2793 | 1,565.895 | 0.181183 | -424.257835 | -424.247662 | -424.246718 | -424.293748 | 36.088 | CCC1CC1C(=O)OC | CCC1CC1C(=O)OC | true | CCC(C)C1CC1CC | C1CC1 | 128.171 | 33.904 | 1.2055 | 2 | 0 |
62,181 | 5.12563 | 0.59784 | 0.55456 | 3.5003 | 83.52 | -0.2539 | 0.0175 | 0.2714 | 1,920.6887 | 0.157289 | -382.038151 | -382.027745 | -382.026801 | -382.074521 | 36.575 | CC(CNCC#N)C#C | C#CC(C)CNCC#N | false | CCCCCC(C)CC | 122.171 | 36.4797 | 0.36888 | 2 | 1 | |
90,555 | 4.21899 | 1.0604 | 0.95341 | 4.077 | 72.49 | -0.2249 | -0.0214 | 0.2034 | 1,229.6324 | 0.146933 | -439.037888 | -439.029508 | -439.028564 | -439.071699 | 30.979 | OC1CN2C(CC12)C=O | O=CC1CC2C(O)CN12 | false | CCC1CC2C(C)CC12 | C1CN2CCC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
100,722 | 2.15222 | 1.09366 | 0.9633 | 3.8684 | 78.41 | -0.2571 | 0.0185 | 0.2756 | 1,394.4091 | 0.191959 | -441.531414 | -441.5203 | -441.519356 | -441.567973 | 40.138 | CCC(C)C(O)C(N)=O | CCC(C)C(O)C(N)=O | true | CCC(C)C(C)C(C)C | 131.175 | 34.6562 | -0.1213 | 2 | 2 | |
111,358 | 2.29405 | 1.45084 | 1.07193 | 2.4968 | 78.88 | -0.2538 | 0.0189 | 0.2727 | 1,183.5131 | 0.159723 | -382.041955 | -382.033263 | -382.032319 | -382.075619 | 32.32 | CCC1C(C#N)C2CN12 | CCC1C(C#N)C2CN12 | true | CCC1C(CC)C2CC12 | C1CN2CC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
84,041 | 2.62784 | 1.5536 | 1.26179 | 2.4839 | 70.88 | -0.2373 | 0.0759 | 0.3132 | 1,052.3385 | 0.161229 | -460.137322 | -460.129626 | -460.128681 | -460.169342 | 30.667 | OC1C2CCOCOC12 | OC1C2CCOCOC12 | true | CC1C2CCCCCC12 | C1CC2CC2OCO1 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
122,858 | 7.25241 | 0.47641 | 0.45428 | 4.7057 | 77.65 | -0.2449 | -0.0093 | 0.2356 | 2,373.0081 | 0.178279 | -461.357764 | -461.346332 | -461.345388 | -461.396611 | 38.083 | COCCCC(=O)CO | COCCCC(=O)CO | true | CCCCCC(C)CC | 132.159 | 33.2028 | -0.0256 | 3 | 1 | |
15,215 | 2.61032 | 1.6525 | 1.29074 | 3.0678 | 72.43 | -0.2442 | -0.0244 | 0.2198 | 997.4276 | 0.127962 | -346.56997 | -346.561478 | -346.560534 | -346.602956 | 30.795 | CC1C(C=O)C1C#C | C#CC1C(C)C1C=O | false | CCC1C(C)C1CC | C1CC1 | 108.14 | 31.041 | 0.7006 | 1 | 0 |
118,102 | 2.96652 | 0.87448 | 0.81971 | 0.3991 | 82.75 | -0.2478 | 0.0723 | 0.3201 | 1,556.9038 | 0.202783 | -425.402162 | -425.391336 | -425.390392 | -425.438188 | 39.573 | COCC(C)C1(O)CC1 | COCC(C)C1(O)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
61,380 | 2.66187 | 0.96093 | 0.85517 | 3.0692 | 62.72 | -0.2711 | -0.1143 | 0.1568 | 1,340.7198 | 0.097327 | -473.839064 | -473.829573 | -473.828629 | -473.875017 | 31.881 | OC(CC(=O)C=O)C#N | N#CC(O)CC(=O)C=O | false | CCC(C)CC(C)CC | 127.099 | 27.3078 | -0.97102 | 4 | 1 | |
1,657 | 4.84899 | 1.73711 | 1.36438 | 1.731 | 53.94 | -0.2754 | -0.0401 | 0.2353 | 864.0085 | 0.122466 | -382.804482 | -382.796345 | -382.795401 | -382.83716 | 28.54 | CC(O)C(=O)CO | CC(O)C(=O)CO | true | CCC(C)C(C)C | 104.105 | 23.7736 | -1.0714 | 3 | 2 | |
98,514 | 2.28915 | 1.4725 | 0.96809 | 1.5789 | 75.67 | -0.2473 | -0.0344 | 0.2129 | 1,225.5586 | 0.146576 | -439.126225 | -439.116854 | -439.11591 | -439.161016 | 33.444 | CNC(=O)C1(CC1)C=O | CNC(=O)C1(C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
57,315 | 2.9456 | 1.02188 | 0.91222 | 0.9595 | 78.51 | -0.272 | -0.0218 | 0.2501 | 1,382.7213 | 0.167623 | -440.332104 | -440.321557 | -440.320613 | -440.368027 | 37.562 | CC(C)(C)C(=O)OC=N | CC(C)(C)C(=O)OC=N | true | CCCC(C)C(C)(C)C | 129.159 | 34.3307 | 1.18277 | 3 | 1 | |
76,071 | 2.22665 | 1.35481 | 1.13919 | 6.036 | 78.07 | -0.256 | -0.0328 | 0.2233 | 1,183.4807 | 0.14562 | -401.976976 | -401.967354 | -401.96641 | -402.011827 | 34.27 | CC1C(C#N)C1C(C)=O | CC(=O)C1C(C)C1C#N | false | CCC1C(C)C1C(C)C | C1CC1 | 123.155 | 32.438 | 0.98108 | 2 | 0 |
24,416 | 3.55765 | 1.56997 | 1.1311 | 1.9247 | 69.94 | -0.233 | 0.0031 | 0.236 | 1,021.3186 | 0.127858 | -437.920415 | -437.913752 | -437.912807 | -437.95156 | 25.977 | C1CC2=C(CO1)N=CO2 | c1nc2c(o1)CCOC2 | false | C1CCC2CCCC2C1 | c1nc2c(o1)CCOC2 | 125.127 | 29.863 | 0.7473 | 3 | 0 |
60,514 | 2.59748 | 1.27362 | 1.00347 | 3.5955 | 69.06 | -0.2668 | -0.0765 | 0.1902 | 1,175.6308 | 0.109282 | -457.70681 | -457.697861 | -457.696917 | -457.74121 | 31.941 | OC(C1CO1)C(=O)C#C | C#CC(=O)C(O)C1CO1 | false | CCC(C)C(C)C1CC1 | C1CO1 | 126.111 | 29.5868 | -1.0516 | 3 | 1 |
98,457 | 2.14272 | 1.25191 | 0.93192 | 2.618 | 86.49 | -0.2389 | -0.0065 | 0.2324 | 1,396.8064 | 0.203701 | -388.311767 | -388.301298 | -388.300354 | -388.347518 | 38.587 | CCC(=O)C1(CC)CC1 | CCC(=O)C1(CC)CC1 | true | CCC(C)C1(CC)CC1 | C1CC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
90,036 | 3.27528 | 1.1607 | 1.00414 | 1.9365 | 76.58 | -0.2111 | 0.062 | 0.2731 | 1,257.6171 | 0.169519 | -440.231378 | -440.22221 | -440.221265 | -440.265596 | 33.812 | CN1CC2(C1)OCC2O | CN1CC2(C1)OCC2O | true | CC1CC2(CCC2C)C1 | C1CC2(CNC2)O1 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
73,164 | 2.39915 | 1.40642 | 1.27905 | 4.1755 | 82.75 | -0.2822 | 0.0274 | 0.3096 | 1,120.9538 | 0.171606 | -366.013194 | -366.004666 | -366.003722 | -366.04639 | 32.78 | CC12CCC1CC2C#N | CC12CCC1CC2C#N | true | CCC1CC2CCC12C | C1CC2CCC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
20,426 | 6.19878 | 1.60427 | 1.34617 | 2.5674 | 63.63 | -0.2193 | 0.0136 | 0.2329 | 876.708 | 0.110342 | -374.893162 | -374.886708 | -374.885764 | -374.92436 | 23.666 | C1CN1C1=NNC=N1 | c1nc(N2CC2)n[nH]1 | false | C1CCC(C2CC2)C1 | c1nc(N2CC2)n[nH]1 | 110.12 | 28.5957 | -0.3753 | 3 | 1 |
70,184 | 3.27155 | 1.2438 | 1.06128 | 2.893 | 81.97 | -0.235 | -0.0119 | 0.2231 | 1,204.1091 | 0.18311 | -387.121474 | -387.112933 | -387.111989 | -387.155072 | 33.56 | CC12CC1CC(=O)CC2 | CC12CCC(=O)CC1C2 | false | CC1CCC2(C)CC2C1 | O=C1CCC2CC2C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
75,296 | 2.31068 | 1.883 | 1.18018 | 2.4782 | 78.84 | -0.2421 | 0.0105 | 0.2526 | 1,063.3451 | 0.148868 | -401.971961 | -401.964199 | -401.963254 | -402.004208 | 30.026 | CC1=CCC2OC(=N)C12 | CC1=CCC2OC(=N)C12 | true | CC1CCC2CC(C)C12 | N=C1OC2CC=CC12 | 123.155 | 34.4637 | 1.32867 | 2 | 1 |
47,649 | 2.31653 | 1.76927 | 1.15805 | 3.3284 | 74.49 | -0.2576 | -0.025 | 0.2326 | 1,065.5405 | 0.149208 | -439.061662 | -439.05363 | -439.052686 | -439.094526 | 30.498 | N=C1COCC=CCO1 | N=C1COCC=CCO1 | true | CC1CCCCCCC1 | N=C1COCC=CCO1 | 127.143 | 33.6377 | 0.56667 | 3 | 1 |
114,651 | 2.86351 | 1.27706 | 1.12415 | 1.9327 | 74.92 | -0.2329 | -0.0027 | 0.2302 | 1,148.7504 | 0.160435 | -423.02473 | -423.016618 | -423.015673 | -423.057568 | 31.23 | OCC1CC2CC1C2=O | O=C1C2CC(CO)C1C2 | false | CCC1CC2CC1C2C | O=C1C2CCC1C2 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
114,206 | 2.70122 | 1.16934 | 0.95001 | 1.5935 | 86.28 | -0.2213 | 0.084 | 0.3053 | 1,370.554 | 0.20421 | -388.269703 | -388.259859 | -388.258915 | -388.304797 | 37.136 | CCC1OC2(CC2)C1C | CCC1OC2(CC2)C1C | true | CCC1CC2(CC2)C1C | C1CC2(CC2)O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
56,526 | 1.97089 | 1.60795 | 1.11658 | 3.6849 | 74.24 | -0.2628 | 0.0145 | 0.2773 | 1,135.0077 | 0.133069 | -417.975003 | -417.964885 | -417.96394 | -418.009515 | 37.159 | CC(O)(C#N)C(N)C#C | C#CC(N)C(C)(O)C#N | false | CCC(C)C(C)(C)CC | 124.143 | 33.0452 | -0.77852 | 3 | 2 | |
23,454 | 2.95551 | 1.25603 | 1.13263 | 0.8654 | 75.74 | -0.2345 | 0.0031 | 0.2376 | 1,145.9541 | 0.146927 | -439.030298 | -439.021713 | -439.020769 | -439.063698 | 32.097 | CC1C2OCC(=NO)C12 | CC1C2OCC(=NO)C12 | true | CCC1CCC2C(C)C12 | N=C1COC2CC12 | 127.143 | 31.6155 | 0.4813 | 3 | 1 |
2,553 | 3.58012 | 1.94128 | 1.34942 | 1.0933 | 56.52 | -0.2501 | 0.0627 | 0.3127 | 891.008 | 0.146813 | -383.966179 | -383.957419 | -383.956475 | -384.000431 | 30.075 | COC(CO)CO | COC(CO)CO | true | CCC(CC)CC | 106.121 | 24.9686 | -1.014 | 3 | 2 | |
76,724 | 3.52831 | 0.74237 | 0.71062 | 4.7211 | 72.92 | -0.2421 | -0.0147 | 0.2274 | 1,608.7094 | 0.156651 | -460.14111 | -460.131221 | -460.130277 | -460.177198 | 35.191 | OC1C(O)C1CCC=O | O=CCCC1C(O)C1O | false | CCCCC1C(C)C1C | C1CC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
80,070 | 2.93992 | 1.88558 | 1.66931 | 0.4281 | 70.57 | -0.241 | -0.01 | 0.231 | 865.5971 | 0.138381 | -421.779391 | -421.773044 | -421.7721 | -421.809692 | 27.208 | OC1C2C=CC3OC2C13 | OC1C2C=CC3OC2C31 | false | CC1C2CCC3CC2C31 | C1=CC2OC3C1CC23 | 124.139 | 30.7878 | -0.0695 | 2 | 1 |
102,607 | 2.4386 | 1.0658 | 0.96203 | 2.4893 | 68.42 | -0.2609 | 0.0086 | 0.2694 | 1,333.7604 | 0.157025 | -497.329709 | -497.319458 | -497.318513 | -497.365923 | 35.899 | CC(=O)OC(CO)CO | CC(=O)OC(CO)CO | true | CCC(CC)CC(C)C | 134.131 | 29.7256 | -1.0973 | 4 | 2 | |
133,147 | 2.3901 | 1.87217 | 1.0567 | 4.2306 | 61.59 | -0.2881 | -0.1051 | 0.183 | 1,016.3842 | 0.074404 | -513.885055 | -513.877256 | -513.876311 | -513.91781 | 27.591 | CC1=C(F)C(=O)ON=N1 | Cc1nnoc(=O)c1F | false | CC1CCCC(C)C1C | O=c1ccnno1 | 130.078 | 25.263 | -0.12268 | 4 | 0 |
1,534 | 8.63777 | 1.19061 | 1.07073 | 4.7834 | 55.28 | -0.2453 | -0.011 | 0.2343 | 1,065.3302 | 0.121404 | -382.773457 | -382.764788 | -382.763844 | -382.807335 | 28.328 | COCC(=O)CO | COCC(=O)CO | true | CCCC(C)CC | 104.105 | 23.9688 | -0.8058 | 3 | 1 | |
36,631 | 5.44678 | 0.68401 | 0.64238 | 4.2848 | 86.98 | -0.2435 | 0.0118 | 0.2553 | 1,733.2386 | 0.172165 | -366.051972 | -366.042927 | -366.041983 | -366.086901 | 32.779 | N#CCCC1=CCCC1 | N#CCCC1=CCCC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 121.183 | 36.781 | 2.40048 | 1 | 0 |
123,452 | 4.93737 | 1.00302 | 0.86983 | 4.0115 | 74.54 | -0.2325 | 0.024 | 0.2565 | 1,297.7467 | 0.138346 | -418.006486 | -417.998769 | -417.997825 | -418.039592 | 28.606 | C(C1CO1)C1=CC=NN1 | c1cc(CC2CO2)[nH]n1 | false | C1CCC(CC2CC2)C1 | c1cc(CC2CO2)[nH]n1 | 124.143 | 32.0317 | 0.351 | 2 | 1 |
56,402 | 3.47811 | 0.71111 | 0.63629 | 2.6429 | 79.54 | -0.2703 | -0.002 | 0.2683 | 1,725.1982 | 0.122481 | -400.704244 | -400.69479 | -400.693846 | -400.740684 | 32.418 | CC(C#N)C#CC1CO1 | CC(C#N)C#CC1CO1 | true | CCC(C)CCC1CC1 | C1CO1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
72,185 | 3.04641 | 2.009 | 1.6079 | 1.7176 | 77.04 | -0.2315 | 0.0809 | 0.3124 | 900.5491 | 0.161286 | -385.858247 | -385.85161 | -385.850665 | -385.888722 | 28.444 | CC12OC3CC4C(C14)C23 | CC12OC3CC4C(C31)C42 | false | CC12CC3CC4C(C31)C42 | C1C2OC3C2C2C1C32 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
37,807 | 2.45691 | 2.15603 | 1.68071 | 0.732 | 72.91 | -0.2269 | 0.0742 | 0.301 | 893.8466 | 0.163181 | -423.013769 | -423.007193 | -423.006249 | -423.044397 | 27.68 | C1C2C3OC1CCOC23 | C1CC2CC3C(O1)C3O2 | false | C1CC2CC3C(C1)C3C2 | C1CC2CC3C(O1)C3O2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
106,851 | 2.56484 | 1.3123 | 1.00692 | 1.8492 | 84 | -0.2374 | 0.0219 | 0.2592 | 1,248.0171 | 0.15677 | -385.831133 | -385.821955 | -385.821011 | -385.865091 | 34.657 | CCC12CCC1(O2)C#C | C#CC12CCC1(CC)O2 | false | CCC12CCC1(CC)C2 | C1CC2OC12 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
97,932 | 5.89681 | 0.5207 | 0.50517 | 2.002 | 85.73 | -0.2407 | 0.0372 | 0.2778 | 2,194.7288 | 0.1693 | -403.087822 | -403.077265 | -403.07632 | -403.12583 | 36.67 | CC1NC1CC#CCO | CC1NC1CC#CCO | true | CCCCCC1CC1C | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
55,847 | 2.97624 | 1.01976 | 0.9625 | 2.0969 | 83.71 | -0.2524 | 0.0326 | 0.2849 | 1,389.0887 | 0.191427 | -404.354569 | -404.344122 | -404.343178 | -404.390068 | 38.43 | CC(=N)OC1CC1(C)C | CC(=N)OC1CC1(C)C | true | CC(C)CC1CC1(C)C | C1CC1 | 127.187 | 36.6717 | 1.79867 | 2 | 1 |
56,671 | 2.49922 | 1.28395 | 1.12492 | 5.3424 | 78.63 | -0.2584 | 0.0321 | 0.2905 | 1,198.0533 | 0.169544 | -403.155159 | -403.145506 | -403.144561 | -403.189766 | 35.278 | CC(C#N)C1(C)CCO1 | CC(C#N)C1(C)CCO1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
46,236 | 2.75414 | 1.38751 | 1.10485 | 4.6305 | 68.73 | -0.2713 | -0.0546 | 0.2166 | 1,078.8968 | 0.099396 | -436.672576 | -436.664637 | -436.663693 | -436.70558 | 28.692 | O=C1COC11CC1C#N | N#CC1CC12OCC2=O | false | CCC1CC12CCC2C | O=C1COC12CC2 | 123.111 | 27.41 | -0.13202 | 3 | 0 |
75,835 | 2.54493 | 1.61166 | 1.20195 | 3.2697 | 71.46 | -0.2417 | 0.0231 | 0.2647 | 1,058.2348 | 0.147706 | -439.115036 | -439.106628 | -439.105684 | -439.147632 | 32.745 | CC1C(=O)NC2CC12O | CC1C(=O)NC2CC21O | false | CC1CC2CC2(C)C1C | O=C1CC2CC2N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
16,323 | 3.13991 | 2.01299 | 1.41193 | 3.3324 | 65.43 | -0.2473 | -0.0169 | 0.2304 | 885.2223 | 0.130301 | -383.726252 | -383.718725 | -383.71778 | -383.758443 | 27.966 | OCC12CC1CC2=O | O=C1CC2CC12CO | false | CCC12CC1CC2C | O=C1CC2CC12 | 112.128 | 27.2498 | -0.0422 | 2 | 1 |
2,098 | 4.77072 | 2.3799 | 1.72725 | 1.1795 | 65.89 | -0.2429 | 0.022 | 0.2649 | 756.3179 | 0.149678 | -309.726244 | -309.719536 | -309.718592 | -309.756595 | 25.614 | CC1COCC=C1 | CC1C=CCOC1 | false | CC1CCCCC1 | C1=CCOCC1 | 98.145 | 29.123 | 1.2089 | 1 | 0 |
125,815 | 2.96029 | 1.22483 | 0.9707 | 2.8768 | 75.39 | -0.2574 | -0.0069 | 0.2505 | 1,204.0321 | 0.122904 | -400.716688 | -400.708046 | -400.707102 | -400.750569 | 31.393 | CC1=NOC=C1CC#C | C#CCc1conc1C | false | CCCC1CCCC1C | c1cnoc1 | 121.139 | 33.777 | 1.15872 | 2 | 0 |
104,461 | 3.03538 | 1.22188 | 1.11908 | 1.458 | 74.18 | -0.2454 | 0.0804 | 0.3258 | 1,195.5958 | 0.182213 | -461.35181 | -461.342608 | -461.341664 | -461.385621 | 34.599 | COC1(C)COCOC1 | COC1(C)COCOC1 | true | CCC1(C)CCCCC1 | C1COCOC1 | 132.159 | 32.185 | 0.3958 | 3 | 0 |
99,737 | 1.71128 | 1.3397 | 1.03712 | 1.7175 | 81.95 | -0.2386 | -0.0137 | 0.225 | 1,346.9657 | 0.202299 | -425.448105 | -425.436671 | -425.435727 | -425.484887 | 40.893 | CC(C)C(CO)C(C)=O | CC(=O)C(CO)C(C)C | false | CCC(C(C)C)C(C)C | 130.187 | 36.0948 | 0.8399 | 2 | 1 | |
56,810 | 2.46656 | 1.22764 | 0.95596 | 2.191 | 77.45 | -0.2353 | 0.0458 | 0.2811 | 1,272.571 | 0.156262 | -422.963204 | -422.953228 | -422.952284 | -422.998203 | 37.123 | CC(C#C)C1C(O)C1O | C#CC(C)C1C(O)C1O | false | CCC(C)C1C(C)C1C | C1CC1 | 126.155 | 33.5006 | -0.3927 | 2 | 2 |
27,433 | 2.35216 | 1.63922 | 0.96669 | 5.45 | 86.38 | -0.2155 | -0.0696 | 0.146 | 1,156.8431 | 0.126861 | -400.798771 | -400.791088 | -400.790143 | -400.831014 | 29.879 | NC1=CC(=O)C=CC=C1 | Nc1ccccc(=O)c1 | false | CC1CCCCC(C)C1 | O=c1cccccc1 | 121.139 | 37.1244 | 0.629 | 2 | 1 |
100,741 | 2.47962 | 1.16924 | 0.96903 | 4.1256 | 71.9 | -0.2559 | 0.0231 | 0.279 | 1,299.6027 | 0.168862 | -477.453353 | -477.442945 | -477.442001 | -477.488868 | 37.781 | COC(C)C(O)C(N)=O | COC(C)C(O)C(N)=O | true | CCC(C)C(C)C(C)C | 133.147 | 31.6722 | -1.1325 | 3 | 2 | |
19,610 | 2.72804 | 2.52028 | 1.69037 | 1.7849 | 73.92 | -0.2394 | 0.0713 | 0.3106 | 854.107 | 0.166546 | -327.870348 | -327.862907 | -327.861963 | -327.901832 | 28.788 | CC1C2C3C(C)C1N23 | CC1C2C(C)C3C1N23 | false | CC1C2C(C)C3C1C23 | C1C2CC3C1N23 | 109.172 | 31.531 | 0.7072 | 1 | 0 |
111,869 | 2.6006 | 1.22852 | 1.13427 | 1.3389 | 84.96 | -0.2222 | 0.0769 | 0.2991 | 1,256.7545 | 0.20751 | -388.281568 | -388.272615 | -388.271671 | -388.315535 | 34.411 | CCC1C2CCCOC12 | CCC1C2CCCOC12 | true | CCC1C2CCCCC12 | C1COC2CC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
108,111 | 3.40506 | 1.37966 | 1.34674 | 2.2293 | 76.9 | -0.2407 | 0.0843 | 0.325 | 1,047.4977 | 0.174522 | -403.14633 | -403.139027 | -403.138083 | -403.178128 | 29.836 | OCC12CC3CC1N2C3 | OCC12CC3CC1N2C3 | true | CCC12CC3CC1C2C3 | C1C2CC3C1N3C2 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
53,113 | 2.6239 | 1.04727 | 0.83003 | 3.1415 | 79.54 | -0.2291 | -0.0203 | 0.2088 | 1,417.6742 | 0.132592 | -421.801895 | -421.792048 | -421.791104 | -421.838781 | 34.138 | CC#CC1C(O)CC1=O | CC#CC1C(=O)CC1O | false | CCCC1C(C)CC1C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
43,836 | 3.20916 | 1.50263 | 1.18781 | 4.9017 | 73.36 | -0.2375 | 0.034 | 0.2715 | 1,044.4151 | 0.137275 | -418.007201 | -417.999724 | -417.99878 | -418.039243 | 29.431 | O=C1NC2(CC2)C2CN12 | O=C1NC2(CC2)C2CN12 | true | CC1CC2(CC2)C2CC12 | O=C1NC2(CC2)C2CN12 | 124.143 | 30.9907 | -0.0736 | 1 | 1 |
36,938 | 4.57739 | 0.79028 | 0.74103 | 2.3856 | 78.83 | -0.2408 | 0.0824 | 0.3232 | 1,570.9231 | 0.183141 | -424.206151 | -424.197148 | -424.196203 | -424.241649 | 32.32 | C(C1CO1)C1CCOC1 | C1CC(CC2CO2)CO1 | false | C1CCC(CC2CC2)C1 | C1CC(CC2CO2)CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
14,224 | 4.0806 | 1.80362 | 1.75716 | 1.4263 | 67.63 | -0.2427 | 0.0641 | 0.3068 | 832.4749 | 0.142727 | -363.808444 | -363.801322 | -363.800378 | -363.839321 | 27.858 | CC12CC3C(O)C1N23 | CC12CC3C(O)C1N32 | false | CC1C2CC3(C)C1C23 | C1C2CC3C1N23 | 111.144 | 28.4438 | -0.4239 | 2 | 1 |
91,497 | 2.58926 | 1.85828 | 1.48482 | 0.9008 | 75.24 | -0.2395 | 0.044 | 0.2835 | 963.3796 | 0.159949 | -422.903605 | -422.896356 | -422.895412 | -422.934794 | 30.014 | CC1OC2CC11OCC21 | CC1OC2CC13OCC23 | false | CC1CC2CC13CCC23 | C1OC23COC(C2)C13 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
55,466 | 3.2944 | 1.04721 | 0.9535 | 2.9209 | 75.58 | -0.2387 | 0.0287 | 0.2674 | 1,301.115 | 0.172657 | -440.332195 | -440.323148 | -440.322204 | -440.366868 | 33.469 | NC(=O)C1CCCOC1 | NC(=O)C1CCCOC1 | true | CC(C)C1CCCCC1 | C1CCOCC1 | 129.159 | 32.7374 | -0.1017 | 2 | 1 |
117,711 | 3.52778 | 0.78922 | 0.758 | 3.986 | 77.22 | -0.2691 | 0.011 | 0.2801 | 1,592.4282 | 0.178233 | -461.380451 | -461.369445 | -461.368501 | -461.416788 | 38.498 | COCC(C)(C)OC=O | COCC(C)(C)OC=O | true | CCCC(C)(C)CCC | 132.159 | 33.104 | 0.5844 | 3 | 0 | |
61,580 | 3.12262 | 0.84538 | 0.74796 | 1.6887 | 86.22 | -0.2618 | 0.0889 | 0.3507 | 1,616.6085 | 0.204589 | -388.258499 | -388.248606 | -388.247662 | -388.29428 | 36.583 | CC(CC1CO1)C1CC1 | CC(CC1CO1)C1CC1 | true | CC(CC1CC1)C1CC1 | C1CC1CCC1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
120,836 | 3.17001 | 0.71659 | 0.62867 | 5.1271 | 73.75 | -0.2692 | 0.0024 | 0.2716 | 1,751.9735 | 0.156937 | -460.158165 | -460.148182 | -460.147238 | -460.194591 | 34.531 | OCCC1CC1OC=O | O=COC1CC1CCO | false | CCCC1CC1CCC | C1CC1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
47,420 | 2.75824 | 1.33812 | 1.00673 | 2.3575 | 76.2 | -0.2452 | 0.021 | 0.2662 | 1,198.1183 | 0.161729 | -419.197882 | -419.189683 | -419.188739 | -419.231451 | 30.629 | N=C1OCCC1C1CN1 | N=C1OCCC1C1CN1 | true | CC1CCCC1C1CC1 | N=C1OCCC1C1CN1 | 126.159 | 33.5764 | -0.02803 | 3 | 2 |
112,339 | 2.18093 | 1.29033 | 0.85617 | 4.2091 | 87.19 | -0.2294 | -0.0361 | 0.1933 | 1,388.9085 | 0.181848 | -387.14648 | -387.13696 | -387.136016 | -387.181216 | 35.176 | CCC1CC(=O)C=C1C | CCC1CC(=O)C=C1C | true | CCC1CC(C)CC1C | O=C1C=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
46,876 | 3.02266 | 1.54314 | 1.20012 | 3.6542 | 81.94 | -0.2331 | -0.031 | 0.2021 | 1,054.0032 | 0.15044 | -401.950402 | -401.943018 | -401.942074 | -401.982276 | 29.398 | N=C1OCC2CC2C=C1 | N=C1C=CC2CC2CO1 | false | CC1CCC2CC2CC1 | N=C1C=CC2CC2CO1 | 123.155 | 34.4157 | 1.18617 | 2 | 1 |
55,729 | 2.45995 | 1.27522 | 1.03959 | 3.9855 | 69.85 | -0.254 | -0.0308 | 0.2232 | 1,210.7541 | 0.131385 | -458.969829 | -458.960186 | -458.959242 | -459.005321 | 33.463 | CC(=O)CC1(CO1)C=O | CC(=O)CC1(C=O)CO1 | false | CCC1(CC(C)C)CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
43,133 | 2.50742 | 1.98531 | 1.63196 | 1.9079 | 76.02 | -0.2333 | -0.0018 | 0.2316 | 914.2954 | 0.14985 | -401.901734 | -401.894816 | -401.893872 | -401.932732 | 28.306 | O=C1C2CCC11CCN21 | O=C1C2CCC13CCN23 | false | CC1C2CCC13CCC23 | O=C1C2CCC13CCN23 | 123.155 | 32.083 | 0.176 | 2 | 0 |
130,179 | 3.49734 | 1.6752 | 1.13477 | 3.9693 | 69.76 | -0.1952 | 0.0223 | 0.2175 | 983.9534 | 0.105436 | -429.06639 | -429.059362 | -429.058418 | -429.097441 | 27.552 | NC1=NNC2=C1N=CN2 | Nc1n[nH]c2[nH]cnc12 | false | CC1CCC2CCCC12 | c1nc2cn[nH]c2[nH]1 | 123.119 | 32.6518 | -0.1318 | 3 | 3 |
28,615 | 5.14518 | 1.00809 | 0.84736 | 5.3622 | 83.3 | -0.2488 | -0.0688 | 0.18 | 1,314.0108 | 0.124793 | -400.823085 | -400.814939 | -400.813994 | -400.857313 | 29.078 | CC1=CN=C(C=O)C=C1 | Cc1ccc(C=O)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 121.139 | 34.3615 | 1.20252 | 2 | 0 |
19,189 | 3.61904 | 1.96602 | 1.74116 | 2.8116 | 64.3 | -0.2265 | -0.0199 | 0.2067 | 809.3368 | 0.131158 | -383.725057 | -383.718211 | -383.717267 | -383.755891 | 26.346 | CC1C2COC1C2=O | CC1C2COC1C2=O | true | CC1C2CCC1C2C | O=C1C2COC1C2 | 112.128 | 27.401 | 0.2202 | 2 | 0 |
124,324 | 4.51018 | 1.10234 | 0.89153 | 1.6833 | 71.85 | -0.2234 | -0.0559 | 0.1674 | 1,239.2354 | 0.112764 | -450.152932 | -450.14453 | -450.143586 | -450.186311 | 30.319 | CC(=O)N1C=C(N)N=N1 | CC(=O)n1cc(N)nn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]nn1 | 126.119 | 30.7349 | -0.4796 | 5 | 1 |
47,956 | 2.9744 | 0.85897 | 0.7139 | 3.925 | 71.62 | -0.282 | -0.0867 | 0.1953 | 1,496.2859 | 0.08589 | -456.515184 | -456.506225 | -456.505281 | -456.55087 | 29.312 | O=CC#CC(=O)C1CO1 | O=CC#CC(=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 124.095 | 28.587 | -0.8434 | 3 | 0 |
21,898 | 3.37771 | 2.39917 | 1.40278 | 4.648 | 66.16 | -0.1993 | -0.021 | 0.1783 | 808.4357 | 0.098533 | -394.794414 | -394.787931 | -394.786987 | -394.82486 | 25.123 | OC1=NNC=CC1=N | N=c1cc[nH]nc1O | false | CC1CCCCC1C | N=c1cc[nH]nc1 | 111.104 | 26.1072 | -0.40523 | 3 | 3 |
14,043 | 4.68015 | 1.55136 | 1.43768 | 2.0297 | 72.86 | -0.2417 | 0.0172 | 0.2589 | 926.242 | 0.155316 | -347.793127 | -347.785956 | -347.785012 | -347.825349 | 26.95 | C1OCC11CCC=C1 | C1=CC2(CC1)COC2 | false | C1CCC2(C1)CCC2 | C1=CC2(CC1)COC2 | 110.156 | 31.626 | 1.353 | 1 | 0 |
104,598 | 2.27582 | 1.23389 | 1.0285 | 3.1328 | 71.89 | -0.2425 | 0.0509 | 0.2934 | 1,252.3175 | 0.158616 | -456.363454 | -456.353473 | -456.352529 | -456.398818 | 36.453 | NC(=O)NC1(CO)CC1 | NC(=O)NC1(CO)CC1 | true | CCC1(CC(C)C)CC1 | C1CC1 | 130.147 | 31.7699 | -0.8204 | 2 | 3 |
70,195 | 3.37464 | 1.33742 | 1.14433 | 3.4117 | 77.56 | -0.2227 | 0.0243 | 0.2469 | 1,123.651 | 0.160564 | -419.195214 | -419.187077 | -419.186132 | -419.227663 | 32.12 | CC12CC1OC(=N)CN2 | CC12CC1OC(=N)CN2 | true | CC1CCC2(C)CC2C1 | N=C1CNC2CC2O1 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
101,275 | 2.54044 | 1.13196 | 0.9451 | 3.1446 | 84.04 | -0.2545 | 0.0137 | 0.2682 | 1,343.1662 | 0.181227 | -383.26173 | -383.251776 | -383.250831 | -383.296648 | 36.495 | CCC(C)N1CC1C#N | CCC(C)N1CC1C#N | true | CCC(C)C1CC1CC | C1CN1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
91,491 | 2.44375 | 1.85327 | 1.45478 | 1.7704 | 82.13 | -0.2357 | 0.0592 | 0.2949 | 1,008.8702 | 0.184434 | -386.983237 | -386.975814 | -386.97487 | -387.014518 | 31.257 | CC1CC2CC11OCC21 | CC1CC2CC13OCC23 | false | CC1CC2CC13CCC23 | C1CC23CC1C2CO3 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
75,749 | 2.97918 | 1.55733 | 1.12286 | 2.3967 | 68.99 | -0.2575 | -0.0676 | 0.1899 | 1,030.51 | 0.112012 | -457.765174 | -457.757552 | -457.756607 | -457.797393 | 28.964 | OC1C(=O)C=CC11CO1 | O=C1C=CC2(CO2)C1O | false | CC1CCC2(CC2)C1C | O=C1C=CC2(CO2)C1 | 126.111 | 28.8368 | -0.7448 | 3 | 1 |
73,451 | 2.20368 | 1.86984 | 1.52874 | 1.708 | 81.69 | -0.2309 | 0.0865 | 0.3175 | 1,020.2939 | 0.183186 | -387.074517 | -387.066235 | -387.065291 | -387.10669 | 32.887 | CC12COC3CC1C23C | CC12COC3CC1C32C | false | CC12CCC3CC1C32C | C1OC2CC3C1C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
67,597 | 2.82621 | 1.87059 | 1.82486 | 0.4022 | 76.9 | -0.2084 | 0.0921 | 0.3005 | 894.1919 | 0.162625 | -382.047661 | -382.040959 | -382.040015 | -382.078282 | 28.088 | CC12C3CN4C(CN13)C24 | CC12C3C4CN1C2CN43 | false | CC12C3CC4C(CC31)C42 | C1C2C3C4C(CN23)N14 | 122.171 | 33.181 | -0.4907 | 2 | 0 |
112,936 | 4.0537 | 0.77821 | 0.72867 | 2.642 | 79.66 | -0.242 | -0.0136 | 0.2284 | 1,611.1819 | 0.180661 | -424.234277 | -424.224145 | -424.223201 | -424.270792 | 36.173 | CC(=O)C1CC(CO)C1 | CC(=O)C1CC(CO)C1 | true | CCC1CC(C(C)C)C1 | C1CCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
127,323 | 3.29643 | 1.74302 | 1.1486 | 3.7406 | 73.63 | -0.2133 | 0.0019 | 0.2152 | 1,000.4651 | 0.114879 | -416.807058 | -416.799854 | -416.79891 | -416.839107 | 26.915 | CN1C=CC2=C1ON=C2 | Cn1ccc2cnoc21 | false | CC1CCC2CCCC12 | c1cc2cnoc2[nH]1 | 122.127 | 32.98 | 1.1663 | 3 | 0 |
80,330 | 2.08076 | 1.45995 | 1.29988 | 0.7891 | 88.86 | -0.246 | 0.0492 | 0.2953 | 1,159.5897 | 0.180903 | -349.900662 | -349.891222 | -349.890278 | -349.934229 | 36.422 | CC1C2CC(C#C)C12C | C#CC1CC2C(C)C12C | false | CCC1CC2C(C)C12C | C1CC2CC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
59,275 | 2.96206 | 1.31005 | 1.01806 | 1.3862 | 86.9 | -0.2299 | 0.0143 | 0.2442 | 1,248.0411 | 0.194961 | -367.19859 | -367.189734 | -367.18879 | -367.23216 | 34.62 | CC(C)C1C=CC2NC12 | CC(C)C1C=CC2NC21 | false | CC(C)C1CCC2CC21 | C1=CC2NC2C1 | 123.199 | 38.1797 | 1.1688 | 1 | 1 |
32,923 | 4.57033 | 0.86672 | 0.75255 | 1.8024 | 72.87 | -0.1913 | 0.0373 | 0.2286 | 1,495.5681 | 0.136604 | -455.173837 | -455.165116 | -455.164172 | -455.208163 | 31.698 | CCNC1=CN=C(O)O1 | CCNc1cnc(O)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 32.3315 | 0.812 | 4 | 2 |
81,437 | 2.679 | 1.73448 | 1.46799 | 2.0965 | 82.35 | -0.1915 | 0.0819 | 0.2734 | 1,015.4024 | 0.183692 | -383.195168 | -383.187047 | -383.186103 | -383.227472 | 32.605 | CN1C2CC1C1(C)NC21 | CN1C2CC1C1(C)NC21 | true | CC1C2CC1C1(C)CC21 | C1C2NC1C1NC21 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
10,584 | 2.71124 | 1.93819 | 1.34361 | 4.2004 | 60.87 | -0.2919 | -0.0158 | 0.2761 | 882.5769 | 0.083065 | -377.521268 | -377.5137 | -377.512756 | -377.553181 | 26.96 | OC1CC1(C#N)C#N | N#CC1(C#N)CC1O | false | CCC1(CC)CC1C | C1CC1 | 108.1 | 24.2828 | -0.21544 | 3 | 1 |
92,799 | 3.33509 | 1.0813 | 0.89646 | 2.2493 | 73.06 | -0.252 | -0.0222 | 0.2298 | 1,277.3744 | 0.136953 | -455.187913 | -455.179467 | -455.178523 | -455.221621 | 30.981 | OC1CN=C(C1)NC=O | O=CNC1=NCC(O)C1 | false | CCCC1CCC(C)C1 | C1=NCCC1 | 128.131 | 32.1255 | -1.1045 | 3 | 2 |
2,077 | 5.08738 | 2.60857 | 1.82993 | 3.5055 | 49.93 | -0.2687 | 0.0033 | 0.2721 | 656.8586 | 0.103425 | -381.624381 | -381.618434 | -381.61749 | -381.654462 | 21.446 | O=C1CCOCO1 | O=C1CCOCO1 | true | CC1CCCCC1 | O=C1CCOCO1 | 102.089 | 21.528 | -0.0926 | 3 | 0 |
120,571 | 4.20364 | 0.74021 | 0.69174 | 3.7854 | 74.25 | -0.2801 | 0.0059 | 0.286 | 1,618.4771 | 0.144859 | -439.073618 | -439.063541 | -439.062597 | -439.109362 | 35.153 | CC1(OC1CCO)C#N | CC1(C#N)OC1CCO | false | CCCC1CC1(C)CC | C1CO1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
76,717 | 2.70883 | 1.02114 | 0.96694 | 2.8224 | 80.13 | -0.2184 | 0.0283 | 0.2467 | 1,353.0895 | 0.181425 | -420.398535 | -420.388263 | -420.387319 | -420.434517 | 36.591 | CC1C(CNC=O)N1C | CC1C(CNC=O)N1C | true | CCCCC1C(C)C1C | C1CN1 | 128.175 | 35.0797 | -0.5651 | 2 | 1 |
87,262 | 3.3712 | 0.89462 | 0.7992 | 4.4803 | 81.61 | -0.2378 | 0.0393 | 0.2771 | 1,502.2339 | 0.181272 | -420.40821 | -420.398096 | -420.397152 | -420.443811 | 36.585 | CN1CC1(C)CNC=O | CN1CC1(C)CNC=O | true | CCCCC1(C)CC1C | C1CN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
36,423 | 4.90394 | 0.99705 | 0.90719 | 4.5913 | 68.77 | -0.2659 | 0.0298 | 0.2956 | 1,252.1224 | 0.124308 | -437.874063 | -437.866313 | -437.865369 | -437.907099 | 28.749 | N#CCC1OC2CC2O1 | N#CCC1OC2CC2O1 | true | CCCC1CC2CC2C1 | C1OC2CC2O1 | 125.127 | 28.381 | 0.41388 | 3 | 0 |
40,295 | 2.39304 | 1.52485 | 1.15903 | 1.5707 | 84.52 | -0.2568 | 0.0719 | 0.3287 | 1,176.459 | 0.20821 | -388.29094 | -388.28237 | -388.281426 | -388.324079 | 33.835 | C1OC11CCCCCC1 | C1CCCC2(CC1)CO2 | false | C1CCCC2(CC1)CC2 | C1CCCC2(CC1)CO2 | 126.199 | 36.385 | 2.1096 | 1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.