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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
13,733 | 3.07255 | 1.64484 | 1.34445 | 2.8199 | 72.14 | -0.2423 | -0.0173 | 0.225 | 973.9101 | 0.127806 | -346.580553 | -346.572026 | -346.571082 | -346.613889 | 30.842 | CC(=O)C1CC1C#C | C#CC1CC1C(C)=O | false | CCC1CC1C(C)C | C1CC1 | 108.14 | 31.111 | 0.8447 | 1 | 0 |
79,037 | 4.69611 | 1.35931 | 1.29232 | 3.0485 | 70.21 | -0.2504 | 0.0751 | 0.3255 | 983.4685 | 0.137605 | -421.745648 | -421.739192 | -421.738248 | -421.776156 | 27.108 | OC1C2C3C4OC4C2C13 | OC1C2C3C4OC4C2C13 | true | CC1C2C3C4CC4C2C13 | C1C2C3C1C2C1OC13 | 124.139 | 28.6278 | -0.3797 | 2 | 1 |
15,684 | 3.07812 | 1.7512 | 1.23429 | 1.7683 | 67.91 | -0.2413 | -0.0244 | 0.2169 | 1,010.0289 | 0.153402 | -384.969983 | -384.961847 | -384.960903 | -385.002981 | 29.58 | CCC1OCCC1=O | CCC1OCCC1=O | true | CCC1CCCC1C | O=C1CCOC1 | 114.144 | 29.655 | 0.7544 | 2 | 0 |
18,671 | 3.36556 | 2.38805 | 1.55999 | 2.0712 | 62.41 | -0.2607 | 0.0113 | 0.272 | 795.2007 | 0.120992 | -399.791085 | -399.784665 | -399.783721 | -399.821805 | 24.763 | N=C1OCOC2CC12 | N=C1OCOC2CC12 | true | CC1CCCC2CC12 | N=C1OCOC2CC12 | 113.116 | 26.6587 | 0.35647 | 3 | 1 |
125,588 | 5.66409 | 0.98152 | 0.88903 | 1.9133 | 71.96 | -0.2496 | 0.0018 | 0.2513 | 1,295.3549 | 0.125618 | -434.078316 | -434.07029 | -434.069346 | -434.111538 | 28.833 | CC1=NNC(=N1)C1CO1 | Cc1n[nH]c(C2CO2)n1 | false | CC1CCC(C2CC2)C1 | c1n[nH]c(C2CO2)n1 | 125.131 | 29.8127 | 0.18442 | 3 | 1 |
48,231 | 2.84472 | 1.3821 | 0.93018 | 4.9441 | 65.12 | -0.2927 | -0.0998 | 0.1929 | 1,132.9086 | 0.076206 | -468.841991 | -468.833383 | -468.832439 | -468.87648 | 28.702 | N=CN(C=O)C(=O)C#N | N#CC(=O)N(C=N)C=O | false | CCC(C)C(CC)CC | 125.087 | 27.3067 | -0.89795 | 4 | 1 | |
3,052 | 7.3142 | 1.34198 | 1.22071 | 4.173 | 58.5 | -0.2751 | 0.0098 | 0.285 | 953.5294 | 0.124445 | -345.660642 | -345.653359 | -345.652414 | -345.692918 | 25.215 | O=COCC1CC1 | O=COCC1CC1 | true | CCCCC1CC1 | C1CC1 | 100.117 | 24.74 | 0.5694 | 2 | 0 |
114,073 | 2.83119 | 1.21387 | 1.00779 | 1.198 | 72.6 | -0.2256 | 0.0713 | 0.2969 | 1,236 | 0.156266 | -460.109523 | -460.099847 | -460.098903 | -460.144022 | 35.546 | COC1CC2(O)CC12O | COC1CC2(O)CC12O | true | CCC1CC2(C)CC12C | C1CC2CC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
81,918 | 2.26034 | 1.68675 | 1.18997 | 3.1062 | 81.55 | -0.2317 | -0.0089 | 0.2228 | 1,121.7276 | 0.183104 | -387.1182 | -387.109479 | -387.108535 | -387.151255 | 34.024 | CC1C2CC2C(=O)C1C | CC1C(=O)C2CC2C1C | false | CC1C(C)C2CC2C1C | O=C1CCC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
126,362 | 2.98939 | 1.35867 | 0.94486 | 1.9747 | 70.33 | -0.2585 | -0.0956 | 0.1628 | 1,185.6368 | 0.112998 | -450.137581 | -450.129591 | -450.128647 | -450.170834 | 28.692 | CCC1=NC(=O)NN=N1 | CCc1nn[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnn[nH]1 | 126.119 | 29.8257 | -0.8777 | 4 | 1 |
86,387 | 2.41552 | 1.42847 | 1.07938 | 1.4798 | 85.02 | -0.2511 | 0.0773 | 0.3285 | 1,229.5881 | 0.205771 | -388.300805 | -388.29139 | -388.290446 | -388.334254 | 37.01 | CC1CC(O)C2CC12C | CC1CC(O)C2CC12C | true | CC1CC(C)C2(C)CC12 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
16,803 | 3.91294 | 2.0135 | 1.44 | 6.7651 | 66.11 | -0.2272 | -0.0217 | 0.2055 | 827.4754 | 0.109 | -378.737214 | -378.730596 | -378.729652 | -378.767679 | 25.865 | NC1=CC(=O)N2CC12 | NC1=CC(=O)N2CC12 | true | CC1CC(C)C2CC12 | O=C1C=CC2CN12 | 110.116 | 27.7714 | -0.9466 | 2 | 1 |
98,276 | 2.64285 | 1.0779 | 0.9284 | 2.637 | 72.16 | -0.247 | 0.0084 | 0.2554 | 1,365.1067 | 0.169195 | -477.450454 | -477.439861 | -477.438917 | -477.486418 | 37.628 | COC(=O)C(N)C(C)O | COC(=O)C(N)C(C)O | true | CCC(C)C(C)C(C)C | 133.147 | 31.6722 | -1.1325 | 4 | 2 | |
127,919 | 2.69588 | 1.57906 | 1.00209 | 5.1011 | 74.08 | -0.2265 | -0.0345 | 0.192 | 1,118.2992 | 0.114261 | -450.148545 | -450.140525 | -450.13958 | -450.18132 | 29.389 | CN=C1NC=NNC1=O | CN=c1[nH]cn[nH]c1=O | false | CCC1CCCCC1C | N=c1[nH]cn[nH]c1=O | 126.119 | 30.6954 | -1.3715 | 3 | 2 |
68,023 | 2.52224 | 1.8411 | 1.37189 | 1.5197 | 81.79 | -0.2448 | 0.0935 | 0.3383 | 1,039.4786 | 0.182413 | -387.065401 | -387.05733 | -387.056386 | -387.097155 | 33.422 | CC12CC(C)(O1)C1CC21 | CC12CC(C)(O1)C1CC12 | false | CC12CC(C)(C1)C1CC12 | C1C2OC1C1CC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
97,879 | 6.77144 | 0.54809 | 0.52294 | 3.9622 | 73.77 | -0.2663 | -0.0908 | 0.1755 | 1,973.0752 | 0.097316 | -436.658587 | -436.64855 | -436.647606 | -436.696241 | 32.641 | OCC#CCC(=O)C#N | N#CC(=O)CC#CCO | false | CCCCCC(C)CC | 123.111 | 30.0988 | -0.53512 | 3 | 1 | |
67,675 | 2.61344 | 1.85549 | 1.35758 | 2.7108 | 72.06 | -0.2375 | 0.004 | 0.2415 | 963.3833 | 0.137178 | -421.829656 | -421.822349 | -421.821405 | -421.861225 | 29.078 | OC12C3CCC(C13)C2=O | O=C1C2CCC3C2C13O | false | CC1C2CCC3C2C13C | O=C1C2CCC3C1C23 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
30,181 | 4.74463 | 1.35061 | 1.09183 | 3.5594 | 67.31 | -0.1781 | 0.0287 | 0.2068 | 1,058.9366 | 0.11393 | -453.947244 | -453.939852 | -453.938908 | -453.979164 | 27.964 | CC1OC2=C(O1)N=CN2 | CC1Oc2nc[nH]c2O1 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)OCO2 | 126.115 | 29.3057 | 0.5269 | 3 | 1 |
107,672 | 3.16494 | 1.26765 | 1.07373 | 1.8464 | 78.36 | -0.2455 | 0.0817 | 0.3272 | 1,200.7873 | 0.183297 | -424.203862 | -424.195292 | -424.194348 | -424.236879 | 33.134 | COC12CC1COCC2 | COC12CCOCC1C2 | false | CCC12CCCCC1C2 | C1CC2CC2CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
7,639 | 4.16799 | 1.10256 | 0.95413 | 0.0927 | 85.9 | -0.2777 | 0.0859 | 0.3636 | 1,344.717 | 0.222543 | -314.278365 | -314.268749 | -314.267805 | -314.312405 | 36.362 | CC(C)C1CC(C)C1 | CC1CC(C(C)C)C1 | false | CC1CC(C(C)C)C1 | C1CCC1 | 112.216 | 36.726 | 2.6885 | 0 | 0 |
111,592 | 3.82057 | 1.1944 | 1.14646 | 1.7867 | 80.93 | -0.2363 | 0.0834 | 0.3197 | 1,176.6267 | 0.184638 | -387.050551 | -387.042996 | -387.042052 | -387.082735 | 30.61 | CCC1C2CC3OC2C13 | CCC1C2CC3OC2C31 | false | CCC1C2CC3CC2C31 | C1C2CC3C1OC23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
60,951 | 2.57347 | 1.25337 | 1.02898 | 3.8287 | 73.48 | -0.2581 | -0.0381 | 0.22 | 1,215.5151 | 0.145653 | -439.096303 | -439.087122 | -439.086178 | -439.131119 | 32.807 | CC(C=O)C1CC(=N)O1 | CC(C=O)C1CC(=N)O1 | true | CCC(C)C1CC(C)C1 | N=C1CCO1 | 127.143 | 32.4447 | 0.58757 | 3 | 1 |
67,855 | 2.26778 | 1.48422 | 1.16819 | 3.5241 | 82.15 | -0.2274 | -0.0162 | 0.2111 | 1,139.6413 | 0.158968 | -385.903042 | -385.894658 | -385.893714 | -385.935905 | 32.133 | CC12C=CCC1C2C=O | CC12C=CCC1C2C=O | true | CCC1C2CCCC12C | C1=CC2CC2C1 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
94,816 | 2.72985 | 1.49145 | 1.12336 | 4.0152 | 73.98 | -0.2439 | 0.0631 | 0.307 | 1,118.0044 | 0.17283 | -440.270243 | -440.262101 | -440.261157 | -440.303308 | 32.59 | OC1CCC2(CN2)C1O | OC1CCC2(CN2)C1O | true | CC1CCC2(CC2)C1C | C1CCC2(C1)CN2 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
98,679 | 3.34545 | 0.90789 | 0.85311 | 4.2611 | 78.11 | -0.2546 | -0.0308 | 0.2238 | 1,450.5126 | 0.168357 | -440.280723 | -440.270769 | -440.269824 | -440.3157 | 36.591 | CC1(C)NC1C(=O)CO | CC1(C)NC1C(=O)CO | true | CCC(C)C1CC1(C)C | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
59,543 | 2.66348 | 1.16996 | 1.12647 | 1.0399 | 78.39 | -0.2356 | 0.0661 | 0.3016 | 1,240.7807 | 0.180927 | -424.180628 | -424.171209 | -424.170265 | -424.214684 | 35.771 | CC(O)C1OC2C(C)C12 | CC(O)C1OC2C(C)C12 | true | CC(C)C1CC2C(C)C12 | C1OC2CC12 | 128.171 | 32.9958 | 0.4005 | 2 | 1 |
129,936 | 3.31348 | 1.17514 | 0.87494 | 3.7291 | 71.84 | -0.2016 | 0.0084 | 0.2101 | 1,250.478 | 0.11411 | -450.130423 | -450.12186 | -450.120916 | -450.16431 | 30.568 | NC1=CNN=C1OC=N | N=COc1n[nH]cc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.119 | 32.4118 | -0.02223 | 4 | 3 |
4,796 | 5.06595 | 1.37936 | 1.0917 | 2.1848 | 63.98 | -0.1699 | 0.0672 | 0.2372 | 1,032.7932 | 0.118538 | -399.81409 | -399.805888 | -399.804944 | -399.846642 | 29.547 | COC1=CC(O)=CN1 | COc1cc(O)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 113.116 | 29.0095 | 0.7289 | 2 | 2 |
56,152 | 3.26454 | 0.82031 | 0.76722 | 2.7202 | 76.45 | -0.2398 | 0.0558 | 0.2957 | 1,576.0224 | 0.180457 | -457.594852 | -457.583964 | -457.58302 | -457.631389 | 40.098 | CC(C)(O)CNC(N)=O | CC(C)(O)CNC(N)=O | true | CC(C)CCC(C)(C)C | 132.163 | 33.8839 | -0.5744 | 2 | 3 | |
51,392 | 2.98037 | 1.36696 | 1.29583 | 3.6273 | 65.65 | -0.2531 | -0.0004 | 0.2526 | 1,010.6726 | 0.113446 | -453.954104 | -453.946377 | -453.945433 | -453.987046 | 28.442 | O=CNC1C2NC(=O)C12 | O=CNC1C2NC(=O)C12 | true | CCCC1C2CC(C)C12 | O=C1NC2CC12 | 126.115 | 28.4084 | -1.7708 | 2 | 2 |
108,535 | 2.71712 | 1.73923 | 1.28976 | 1.137 | 82.02 | -0.2457 | 0.0938 | 0.3394 | 1,055.3378 | 0.184217 | -387.048521 | -387.040731 | -387.039786 | -387.080719 | 31.189 | COC12CCC3C1CC23 | COC12CCC3C1CC32 | false | CCC12CCC3C1CC32 | C1CC2C3CC2C13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
106,718 | 2.46775 | 1.57382 | 1.24072 | 1.676 | 75.85 | -0.2293 | 0.0732 | 0.3025 | 1,089.4297 | 0.15807 | -422.959981 | -422.95135 | -422.950406 | -422.993163 | 33.06 | COC12CC1(O)C1CC21 | COC12CC1(O)C1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1CC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
66,984 | 2.66762 | 1.60704 | 1.20886 | 2.5595 | 64.77 | -0.2357 | -0.0316 | 0.2042 | 1,003.2615 | 0.110883 | -457.684834 | -457.6773 | -457.676355 | -457.717346 | 28.559 | OC12C3OC(C13)C2C=O | O=CC1C2OC3C2C13O | false | CCC1C2CC3C2C13C | C1C2OC3C1C23 | 126.111 | 26.6548 | -1.0566 | 3 | 1 |
108,475 | 2.16194 | 1.5294 | 1.22275 | 1.0262 | 77.37 | -0.2447 | 0.0652 | 0.3099 | 1,148.0507 | 0.181651 | -424.192446 | -424.183224 | -424.18228 | -424.226912 | 34.607 | CCC12COC1CC2O | CCC12COC1CC2O | true | CCC12CCC1CC2C | C1CC2OCC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
126,084 | 4.61312 | 1.39375 | 1.13376 | 1.9957 | 63.81 | -0.2219 | -0.0078 | 0.2142 | 1,017.9736 | 0.102445 | -469.981578 | -469.974395 | -469.97345 | -470.013788 | 26.674 | CC1OC2=NNN=C2O1 | CC1Oc2n[nH]nc2O1 | false | CC1CC2CCCC2C1 | C1Oc2n[nH]nc2O1 | 127.103 | 27.1007 | -0.0781 | 4 | 1 |
80,324 | 3.80903 | 1.2647 | 1.21231 | 5.3746 | 65.11 | -0.2703 | -0.0617 | 0.2086 | 1,014.356 | 0.089524 | -452.728737 | -452.721414 | -452.72047 | -452.76073 | 26.979 | OC1C2OC(=NC12)C#N | N#CC1=NC2C(O)C2O1 | false | CCC1CC2C(C)C2C1 | C1=NC2CC2O1 | 124.099 | 27.7158 | -0.94962 | 4 | 1 |
104,773 | 2.84117 | 0.98227 | 0.85067 | 3.7347 | 74.16 | -0.2509 | -0.0243 | 0.2266 | 1,380.0404 | 0.157321 | -460.147204 | -460.137443 | -460.136499 | -460.182143 | 35.354 | OCC1(CO)CC1C=O | O=CC1CC1(CO)CO | false | CCC1CC1(CC)CC | C1CC1 | 130.143 | 30.7756 | -0.8238 | 3 | 2 |
67,504 | 2.27731 | 1.61284 | 1.22454 | 3.0494 | 80.3 | -0.215 | -0.0227 | 0.1923 | 1,095.434 | 0.157511 | -385.82233 | -385.813909 | -385.812965 | -385.855611 | 32.336 | CC12C3CC3C1C2C=O | CC12C(C=O)C1C1CC12 | false | CCC1C2C3CC3C12C | C1C2C1C1CC21 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
131,195 | 3.17802 | 1.50804 | 1.04844 | 2.7835 | 74.49 | -0.2094 | 0.0373 | 0.2468 | 1,103.3904 | 0.139331 | -418.035671 | -418.028087 | -418.027143 | -418.067545 | 29.367 | OC1=C2CCCC2=NN1 | Oc1[nH]nc2c1CCC2 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCC2 | 124.143 | 32.2775 | 0.604 | 2 | 2 |
85,324 | 2.32931 | 1.86263 | 1.1996 | 5.2697 | 67.59 | -0.2507 | -0.0074 | 0.2433 | 1,033.6774 | 0.136779 | -458.983487 | -458.975762 | -458.974818 | -459.0161 | 28.831 | CC1OC(=O)C2OCC12 | CC1OC(=O)C2OCC12 | true | CC1CC(C)C2CCC12 | O=C1OCC2COC12 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
1,071 | 7.59039 | 2.03649 | 1.62227 | 0.9543 | 55.31 | -0.2094 | 0.0248 | 0.2342 | 727.1103 | 0.102566 | -344.463291 | -344.457126 | -344.456181 | -344.493322 | 22.554 | COC1=COC=C1 | COc1ccoc1 | false | CCC1CCCC1 | c1ccoc1 | 98.101 | 25.26 | 1.2882 | 2 | 0 |
22,715 | 4.80203 | 0.95801 | 0.87246 | 1.7835 | 75.61 | -0.2495 | -0.0167 | 0.2329 | 1,273.4896 | 0.098008 | -436.558483 | -436.550358 | -436.549414 | -436.591239 | 30.686 | ON=C1CC2(OC12)C#C | C#CC12CC(=NO)C1O2 | false | CCC1CC2(CC)CC12 | N=C1CC2OC12 | 123.111 | 30.2755 | -0.0089 | 3 | 1 |
63,360 | 2.70829 | 1.42696 | 1.1508 | 4.1602 | 75.05 | -0.2237 | -0.0127 | 0.211 | 1,109.6505 | 0.147496 | -439.138344 | -439.129649 | -439.128704 | -439.171337 | 33.53 | CC1(O)CC(=O)NC=C1 | CC1(O)C=CNC(=O)C1 | false | CC1CCCC(C)(C)C1 | O=C1CCC=CN1 | 127.143 | 32.5235 | -0.229 | 2 | 2 |
92,626 | 2.66593 | 1.51286 | 1.44665 | 0.8437 | 77.44 | -0.2426 | 0.0828 | 0.3254 | 1,052.0412 | 0.184565 | -424.249084 | -424.240936 | -424.239991 | -424.282282 | 31.401 | CC1CC2OCCC2O1 | CC1CC2OCCC2O1 | true | CC1CC2CCCC2C1 | C1CC2OCCC2O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
83,903 | 2.56639 | 1.42785 | 1.2125 | 5.1742 | 80.39 | -0.2457 | 0.0251 | 0.2709 | 1,113.3799 | 0.160486 | -382.069218 | -382.060649 | -382.059705 | -382.102412 | 32.003 | CN1C2CCCC12C#N | CN1C2CCCC21C#N | false | CCC12CCCC1C2C | C1CC2NC2C1 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
110,055 | 2.15695 | 1.31163 | 1.08047 | 1.5875 | 87.55 | -0.2539 | 0.059 | 0.3129 | 1,312.8737 | 0.229254 | -389.511927 | -389.501678 | -389.500733 | -389.546824 | 39.092 | CCC1C(C)CCC1O | CCC1C(C)CCC1O | true | CCC1C(C)CCC1C | C1CCCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
66,287 | 2.02603 | 1.71897 | 1.41654 | 2.8839 | 65.15 | -0.255 | -0.0643 | 0.1907 | 988.021 | 0.112773 | -453.961755 | -453.953548 | -453.952603 | -453.994637 | 30.317 | OC1(CNCC1=O)C#N | N#CC1(O)CNCC1=O | false | CCC1(C)CCCC1C | O=C1CCNC1 | 126.115 | 28.4395 | -1.58662 | 4 | 2 |
30,095 | 3.53827 | 1.16733 | 1.05648 | 3.2689 | 81.56 | -0.2121 | 0.0343 | 0.2463 | 1,208.6061 | 0.161402 | -382.10251 | -382.094227 | -382.093283 | -382.136464 | 31.34 | CC1CC1C1=NC=CN1 | CC1CC1c1ncc[nH]1 | false | CC1CC1C1CCCC1 | c1c[nH]c(C2CC2)n1 | 122.171 | 35.1097 | 1.5331 | 1 | 1 |
65,947 | 2.24019 | 1.54273 | 1.3661 | 1.8403 | 74.27 | -0.2599 | 0.0215 | 0.2815 | 1,051.6302 | 0.13252 | -421.745155 | -421.736277 | -421.735333 | -421.778638 | 33.151 | CC1(OCC11CO1)C#C | C#CC1(C)OCC12CO2 | false | CCC1(C)CCC12CC2 | C1OCC12CO2 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
63,653 | 4.00893 | 0.79586 | 0.76537 | 2.0937 | 83.34 | -0.2291 | 0.0806 | 0.3097 | 1,594.4492 | 0.19181 | -404.298657 | -404.288688 | -404.287744 | -404.334029 | 36.737 | CC1(C)CN1CC1CO1 | CC1(C)CN1CC1CO1 | true | CC1(C)CC1CC1CC1 | C1OC1CN1CC1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
100,782 | 3.21437 | 0.89373 | 0.78879 | 1.4453 | 82.24 | -0.2621 | 0.0834 | 0.3454 | 1,558.3478 | 0.203829 | -425.408895 | -425.398406 | -425.397462 | -425.444939 | 38.58 | CCC(C)C(O)C1CO1 | CCC(C)C(O)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
84,048 | 3.55693 | 1.20086 | 0.99538 | 1.821 | 84.07 | -0.2321 | -0.0325 | 0.1996 | 1,201.6124 | 0.134945 | -384.650874 | -384.642717 | -384.641772 | -384.683421 | 31.501 | CC1C=C(C#C)C2OC12 | C#CC1=CC(C)C2OC12 | false | CCC1CC(C)C2CC12 | C1=CC2OC2C1 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
50,343 | 3.24288 | 1.30969 | 1.23397 | 3.7793 | 74.75 | -0.2384 | -0.0176 | 0.2208 | 1,080.4981 | 0.161434 | -423.047123 | -423.039656 | -423.038712 | -423.079662 | 29.057 | O=CC1CC2COC1C2 | O=CC1CC2COC1C2 | true | CCC1CC2CCC1C2 | C1CC2CC1CO2 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
44,819 | 3.65119 | 1.16968 | 0.97821 | 1.6003 | 70.43 | -0.2767 | 0.0009 | 0.2775 | 1,158.3746 | 0.11257 | -416.790287 | -416.782398 | -416.781454 | -416.82349 | 28.968 | N=C1OC2CC12CC#N | N#CCC12CC1OC2=N | false | CCCC12CC1CC2C | N=C1OC2CC12 | 122.127 | 29.8797 | 0.66625 | 3 | 1 |
6,606 | 5.14268 | 1.37205 | 1.33118 | 1.1644 | 68.4 | -0.2456 | 0.0766 | 0.3221 | 982.4476 | 0.153006 | -384.881138 | -384.873294 | -384.872349 | -384.913106 | 30.159 | COC12CC(O)(C1)C2 | COC12CC(O)(C1)C2 | true | CCC12CC(C)(C1)C2 | C1C2CC1C2 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
13,773 | 3.72627 | 1.45788 | 1.19441 | 2.4605 | 61.73 | -0.2859 | -0.0097 | 0.2763 | 987.1119 | 0.117079 | -399.780591 | -399.772271 | -399.771327 | -399.814074 | 29.551 | CC(O)C1OC1C#N | CC(O)C1OC1C#N | true | CCC1CC1C(C)C | C1CO1 | 113.116 | 25.9548 | -0.34182 | 3 | 1 |
88,843 | 3.49141 | 1.00244 | 0.85219 | 0.2189 | 91.99 | -0.2326 | 0.0305 | 0.2631 | 1,445.2522 | 0.206896 | -351.159303 | -351.150272 | -351.149328 | -351.193449 | 34.796 | CC1CC1C1CCC=C1 | CC1CC1C1C=CCC1 | false | CC1CC1C1CCCC1 | C1=CC(C2CC2)CC1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
103,131 | 1.8258 | 1.37106 | 1.12723 | 3.1387 | 81.41 | -0.2376 | -0.016 | 0.2216 | 1,260.1911 | 0.178902 | -424.219381 | -424.208873 | -424.207929 | -424.2546 | 37.842 | COC1(C)C(C)C1C=O | COC1(C)C(C)C1C=O | true | CCC1C(C)C1(C)CC | C1CC1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
91,388 | 2.88157 | 1.43816 | 1.19768 | 1.7264 | 70.85 | -0.2489 | 0.0692 | 0.3181 | 1,096.3791 | 0.159404 | -460.156883 | -460.148693 | -460.147749 | -460.190248 | 31.473 | CC1OC2CC(O)C2O1 | CC1OC2CC(O)C2O1 | true | CC1CC2CC(C)C2C1 | C1OC2CCC2O1 | 130.143 | 29.8318 | -0.119 | 3 | 1 |
132,536 | 3.07651 | 1.31925 | 0.93397 | 3.2297 | 79.04 | -0.2413 | -0.0232 | 0.2181 | 1,221.0244 | 0.135548 | -426.056166 | -426.047628 | -426.046684 | -426.089926 | 30.996 | CC1=CN=C(F)C(C)=C1 | Cc1cnc(F)c(C)c1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 125.146 | 33.669 | 1.83754 | 1 | 0 |
9,262 | 3.88921 | 1.03708 | 0.90146 | 2.079 | 70.89 | -0.2577 | 0.0271 | 0.2848 | 1,296.8855 | 0.150435 | -384.889269 | -384.879619 | -384.878675 | -384.924638 | 33.948 | CC(CO)OCC#C | C#CCOC(C)CO | false | CCCCC(C)CC | 114.144 | 31.3328 | 0.017 | 2 | 1 | |
107,148 | 4.24369 | 1.00022 | 0.94404 | 2.5461 | 83.54 | -0.2359 | 0.0764 | 0.3123 | 1,345.0829 | 0.183159 | -383.205972 | -383.197209 | -383.196264 | -383.239555 | 33.792 | CCC12CC3(CN3)C1N2 | CCC12CC3(CN3)C1N2 | true | CCC12CC1C1(CC1)C2 | C1NC12CC1NC12 | 124.187 | 35.2964 | -0.1473 | 2 | 2 |
89,884 | 3.77341 | 0.87244 | 0.8051 | 2.3357 | 74.42 | -0.2486 | -0.0285 | 0.22 | 1,424.1384 | 0.146109 | -439.049558 | -439.04079 | -439.039846 | -439.083539 | 32.698 | OC1CC2(C1)NC2C=O | O=CC1NC12CC(O)C2 | false | CCC1CC12CC(C)C2 | C1CC2(C1)CN2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
45,069 | 2.45373 | 1.78943 | 1.17839 | 5.0753 | 68.84 | -0.2546 | -0.052 | 0.2026 | 1,008.0635 | 0.113101 | -416.810966 | -416.80347 | -416.802526 | -416.843479 | 28.027 | O=C1CC2CN2C1C#N | N#CC1C(=O)CC2CN21 | false | CCC1C(C)CC2CC21 | O=C1CC2CN2C1 | 122.127 | 29.519 | -0.46442 | 3 | 0 |
33,632 | 3.2063 | 1.55354 | 1.36958 | 3.3129 | 74.96 | -0.225 | -0.0679 | 0.1571 | 948.7303 | 0.098757 | -399.370082 | -399.362965 | -399.362021 | -399.401418 | 28.127 | C#CC12C3CN=C1OC23 | C#CC12C3=NCC1C2O3 | false | CCC12C3CCC1C2C3 | C1N=C2OC3C1C23 | 119.123 | 31.931 | 0.0467 | 2 | 0 |
21,503 | 5.23991 | 1.61822 | 1.23639 | 1.2519 | 56.69 | -0.2637 | -0.0443 | 0.2195 | 883.5053 | 0.084959 | -414.687636 | -414.680819 | -414.679875 | -414.719067 | 24.486 | NC(=O)C1=NOC=C1 | NC(=O)c1ccon1 | false | CC(C)C1CCCC1 | c1cnoc1 | 112.088 | 25.0209 | -0.2265 | 3 | 1 |
15,389 | 3.77799 | 1.13134 | 0.94282 | 0.4734 | 75.48 | -0.2448 | 0.0478 | 0.2926 | 1,251.6664 | 0.15159 | -347.744181 | -347.73518 | -347.734236 | -347.778323 | 32.181 | COCC1CC1C#C | C#CC1CC1COC | false | CCCC1CC1CC | C1CC1 | 110.156 | 32.306 | 0.9021 | 1 | 0 |
45,537 | 4.05873 | 1.19858 | 0.97318 | 4.27 | 83.23 | -0.2311 | -0.0362 | 0.1949 | 1,207.294 | 0.161901 | -385.94772 | -385.940246 | -385.939302 | -385.97989 | 29.498 | O=C1CC2CCCC2=C1 | O=C1C=C2CCCC2C1 | false | CC1CC2CCCC2C1 | O=C1C=C2CCCC2C1 | 122.167 | 35.048 | 1.6857 | 1 | 0 |
69,665 | 3.54429 | 1.3876 | 1.16955 | 1.6165 | 86.55 | -0.2185 | 0.0163 | 0.2347 | 1,120.8262 | 0.172302 | -365.957168 | -365.949421 | -365.948476 | -365.988966 | 31.373 | CC12NC1C1=CCCC21 | CC12NC1C1=CCCC12 | false | CC12CC1C1CCCC12 | C1=C2C(CC1)C1NC21 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
124,160 | 6.67843 | 0.73019 | 0.66178 | 3.142 | 86.42 | -0.2043 | 0.0102 | 0.2145 | 1,663.4133 | 0.125094 | -396.928477 | -396.919242 | -396.918298 | -396.964427 | 32.447 | CC#CC1=NNC(N)=C1 | CC#Cc1cc(N)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 121.143 | 35.5521 | 0.3633 | 2 | 2 |
72,344 | 2.33164 | 2.10562 | 1.54 | 0.837 | 75.13 | -0.226 | 0.0077 | 0.2337 | 923.3609 | 0.148961 | -401.903273 | -401.896154 | -401.89521 | -401.934277 | 29.599 | OC12CC=CC1N1CC21 | OC12CC=CC1N1CC12 | false | CC12CCCC1C1CC12 | C1=CC2C(C1)C1CN21 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
15,114 | 7.86432 | 0.79428 | 0.75184 | 2.6116 | 72.17 | -0.2478 | 0.0287 | 0.2766 | 1,476.0795 | 0.140366 | -363.777284 | -363.768553 | -363.767609 | -363.811565 | 30.611 | C#CCOCC1CN1 | C#CCOCC1CN1 | true | CCCCCC1CC1 | C1CN1 | 111.144 | 31.4427 | -0.392 | 2 | 1 |
18,623 | 3.13471 | 2.08415 | 1.77549 | 4.4851 | 64.01 | -0.2612 | 0.0103 | 0.2716 | 810.943 | 0.131979 | -383.77679 | -383.769883 | -383.768939 | -383.807807 | 26.257 | CC1C2COC(=O)C12 | CC1C2COC(=O)C12 | true | CC1CCC2C(C)C12 | O=C1OCC2CC12 | 112.128 | 27.103 | 0.4253 | 2 | 0 |
101,788 | 3.98334 | 0.66397 | 0.60342 | 3.1716 | 81.17 | -0.2384 | 0.0392 | 0.2777 | 1,911.4373 | 0.191675 | -441.529347 | -441.517952 | -441.517008 | -441.568388 | 39.531 | CCC(O)CNC(C)=O | CCC(O)CNC(C)=O | true | CCC(C)CCC(C)C | 131.175 | 34.9815 | -0.1066 | 2 | 2 | |
3,157 | 3.94397 | 2.62189 | 1.91641 | 1.7269 | 64.09 | -0.2234 | 0.0832 | 0.3067 | 731.2122 | 0.14773 | -309.686189 | -309.679072 | -309.678127 | -309.717384 | 26.61 | CC1COC11CC1 | CC1COC12CC2 | false | CC1CCC12CC2 | C1CC2(CC2)O1 | 98.145 | 27.081 | 1.1853 | 1 | 0 |
18,734 | 2.94774 | 2.45493 | 1.67259 | 3.4951 | 63.32 | -0.2392 | 0.0618 | 0.301 | 804.8998 | 0.144947 | -400.970681 | -400.963973 | -400.963029 | -401.001356 | 26.684 | OC1COCC2NC12 | OC1COCC2NC12 | true | CC1CCCC2CC12 | C1CC2NC2CO1 | 115.132 | 27.5375 | -1.2821 | 3 | 2 |
72,426 | 2.75292 | 1.73845 | 1.40493 | 4.5761 | 67.51 | -0.2498 | 0.0038 | 0.2536 | 961.5765 | 0.137064 | -459.008026 | -459.000761 | -458.999817 | -459.039438 | 28.802 | CC12COC(C1)C(=O)O2 | CC12COC(C1)C(=O)O2 | true | CC1CC2(C)CCC1C2 | O=C1OC2COC1C2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
108,446 | 2.27568 | 1.77379 | 1.2432 | 1.9841 | 73.04 | -0.2485 | 0.0208 | 0.2693 | 1,057.8738 | 0.147207 | -439.05549 | -439.047079 | -439.046135 | -439.088615 | 31.334 | COC12CCC1OC2=N | COC12CCC1OC2=N | true | CCC12CCC1CC2C | N=C1OC2CCC12 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
49,348 | 2.32203 | 1.79851 | 1.02629 | 4.3962 | 64.05 | -0.2681 | -0.0533 | 0.2147 | 1,069.2001 | 0.100623 | -473.919403 | -473.911413 | -473.910469 | -473.953147 | 27.893 | O=CN1C(=O)CCC1=O | O=CN1C(=O)CCC1=O | true | CCC1C(C)CCC1C | O=C1CCC(=O)N1 | 127.099 | 27.151 | -0.7082 | 3 | 0 |
17,957 | 2.46121 | 2.39991 | 1.36912 | 0.2958 | 80.96 | -0.225 | 0.0065 | 0.2314 | 954.6381 | 0.179775 | -311.874196 | -311.866806 | -311.865861 | -311.905395 | 29.65 | C1CC=CCC=CC1 | C1=CCCCC=CC1 | false | C1CCCCCCC1 | C1=CCCCC=CC1 | 108.184 | 36.748 | 2.6728 | 0 | 0 |
112,475 | 2.45992 | 1.41082 | 0.98702 | 2.5132 | 75.54 | -0.2553 | 0.0008 | 0.2561 | 1,199.3333 | 0.148243 | -439.097804 | -439.089204 | -439.08826 | -439.132489 | 31.733 | OCC1OC(=N)CC=C1 | N=C1CC=CC(CO)O1 | false | CCC1CCCC(C)C1 | N=C1CC=CCO1 | 127.143 | 33.4425 | 0.30107 | 3 | 2 |
119,038 | 2.39703 | 0.97098 | 0.79146 | 1.331 | 81.87 | -0.2426 | 0.0615 | 0.3041 | 1,529.1172 | 0.203491 | -425.404968 | -425.394074 | -425.39313 | -425.441172 | 39.9 | CCC1(CCO)CC1O | CCC1(CCO)CC1O | true | CCCC1(CC)CC1C | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
122,079 | 2.04956 | 0.89305 | 0.65156 | 0.693 | 89.33 | -0.2602 | 0.0408 | 0.301 | 1,810.0467 | 0.202031 | -388.259115 | -388.247651 | -388.246707 | -388.296654 | 40.534 | CCCOC(CC)C#C | C#CC(CC)OCCC | false | CCCCC(CC)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
104,645 | 2.39116 | 1.2616 | 1.00223 | 2.9172 | 71.95 | -0.2411 | -0.0308 | 0.2103 | 1,252.7274 | 0.156138 | -460.151599 | -460.141751 | -460.140807 | -460.187056 | 35.041 | CC1CC(CO)(O1)C=O | CC1CC(C=O)(CO)O1 | false | CCC1(CC)CC(C)C1 | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
107,083 | 3.52955 | 1.00857 | 0.91409 | 5.0537 | 80.43 | -0.2557 | 0.0137 | 0.2694 | 1,338.0273 | 0.159271 | -382.044632 | -382.035858 | -382.034914 | -382.07846 | 32.722 | CCC12CN1C(C2)C#N | CCC12CC(C#N)N1C2 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
44,001 | 3.51289 | 1.38442 | 1.26913 | 2.517 | 78.44 | -0.2361 | -0.0181 | 0.218 | 1,051.4545 | 0.160479 | -385.88841 | -385.881062 | -385.880117 | -385.920113 | 30.044 | O=C1CC23CC2(CC3)C1 | O=C1CC23CCC2(C1)C3 | false | CC1CC23CCC2(C1)C3 | O=C1CC23CCC2(C1)C3 | 122.167 | 32.958 | 1.5196 | 1 | 0 |
94,564 | 2.77426 | 1.25379 | 1.10975 | 1.5767 | 85.26 | -0.2427 | 0.077 | 0.3197 | 1,244.4231 | 0.206484 | -388.265553 | -388.256494 | -388.25555 | -388.299595 | 34.405 | CC1CCC1C1CCO1 | CC1CCC1C1CCO1 | true | CC1CCC1C1CCC1 | C1CC(C2CCO2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
106,844 | 2.76839 | 1.22364 | 1.01651 | 0.9057 | 84.15 | -0.2282 | 0.032 | 0.2602 | 1,250.419 | 0.157052 | -385.823801 | -385.814647 | -385.813703 | -385.857748 | 34.56 | CCC12CC1(CO2)C#C | C#CC12COC1(CC)C2 | false | CCC12CCC1(CC)C2 | C1OC2CC12 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
44,317 | 3.43772 | 1.88267 | 1.43797 | 3.6678 | 72.7 | -0.2344 | 0.0142 | 0.2485 | 885.5495 | 0.126852 | -400.68143 | -400.675355 | -400.674411 | -400.711576 | 25.661 | O=C1NC2C3C4CC13C24 | O=C1NC2C3C4CC13C42 | false | CC1CC2C3C4CC13C24 | O=C1NC2C3C4CC13C42 | 121.139 | 29.4507 | -0.2493 | 1 | 1 |
8,040 | 3.26893 | 1.89561 | 1.49476 | 0.9344 | 72.28 | -0.2068 | 0.0721 | 0.2789 | 921.7915 | 0.164728 | -365.01676 | -365.008678 | -365.007734 | -365.048872 | 30.822 | CN1CC2(O)CCC12 | CN1CC2(O)CCC12 | true | CC1CC2(C)CCC12 | C1CC2NCC12 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
13,204 | 4.23775 | 1.33721 | 1.13871 | 3.4037 | 61.09 | -0.255 | -0.0327 | 0.2223 | 1,043.9925 | 0.129096 | -420.864344 | -420.856177 | -420.855233 | -420.898294 | 28.414 | OCC(=O)C1CCO1 | O=C(CO)C1CCO1 | false | CCC(C)C1CCC1 | C1COC1 | 116.116 | 26.4498 | -0.6633 | 3 | 1 |
37,151 | 4.00402 | 1.92625 | 1.66899 | 1.2948 | 70.12 | -0.2271 | 0.0456 | 0.2727 | 816.1183 | 0.12554 | -400.569707 | -400.564068 | -400.563124 | -400.599251 | 25.039 | C1C2C1C13OC4C1N2C34 | C1C2C1C13OC4C1N2C43 | false | C1C2C3C4C5CC4(C12)C53 | C1C2C1C13OC4C1N2C43 | 121.139 | 28.914 | -0.4075 | 2 | 0 |
92,004 | 2.50522 | 1.42957 | 1.11403 | 2.1673 | 78.46 | -0.2385 | -0.0256 | 0.2129 | 1,150.1513 | 0.171634 | -403.135686 | -403.127202 | -403.126258 | -403.169137 | 32.244 | CC1CN2CC2C1C=O | CC1CN2CC2C1C=O | true | CCC1C(C)CC2CC21 | C1CC2CN2C1 | 125.171 | 34.079 | 0.1354 | 2 | 0 |
70,596 | 2.13571 | 1.86751 | 1.44602 | 2.5313 | 69.96 | -0.2165 | 0.0542 | 0.2706 | 999.0579 | 0.157645 | -460.14411 | -460.135331 | -460.134387 | -460.1767 | 34.628 | CC1(O)COC2CC12O | CC1(O)COC2CC21O | false | CC1(C)CCC2CC21C | C1CC2CC2O1 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
521 | 19.69511 | 1.20925 | 1.16405 | 1.514 | 57.94 | -0.2431 | 0.0619 | 0.305 | 987.2389 | 0.117711 | -270.405973 | -270.397985 | -270.397041 | -270.439567 | 25.727 | CC#CCCO | CC#CCCO | true | CCCCCC | 84.118 | 25.1528 | 0.3921 | 1 | 1 | |
65,426 | 4.19277 | 0.78524 | 0.74935 | 2.4451 | 83.93 | -0.2506 | -0.0186 | 0.232 | 1,540.607 | 0.155894 | -385.860914 | -385.850985 | -385.850041 | -385.896193 | 36.017 | CC1(CC1CC#C)C=O | C#CCC1CC1(C)C=O | false | CCCC1CC1(C)CC | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
50,915 | 2.24742 | 1.06296 | 0.76791 | 3.7477 | 77.22 | -0.2617 | -0.0367 | 0.2249 | 1,456.8437 | 0.145911 | -401.956464 | -401.946984 | -401.94604 | -401.992197 | 33.147 | O=CCC(C#N)C1CC1 | N#CC(CC=O)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
89,989 | 2.91433 | 1.25543 | 1.08229 | 1.5353 | 85.37 | -0.2342 | 0.0787 | 0.313 | 1,256.4153 | 0.205221 | -388.278552 | -388.269229 | -388.268285 | -388.312844 | 35.964 | CC1OC2(CCC2)C1C | CC1OC2(CCC2)C1C | true | CC1CC2(CCC2)C1C | C1CC2(C1)CCO2 | 126.199 | 36.293 | 1.9639 | 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 |
94,919 | 2.14852 | 1.77702 | 1.45193 | 3.8025 | 71.57 | -0.2533 | 0.0133 | 0.2667 | 981.1416 | 0.137472 | -417.992982 | -417.985025 | -417.984081 | -418.025491 | 30.147 | OC1CCN2C(C#N)C12 | N#CC1C2C(O)CCN12 | false | CCC1C2CCC(C)C12 | C1CC2CN2C1 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
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