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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
53,673 | 6.02643 | 0.51917 | 0.50798 | 1.9243 | 88.01 | -0.2427 | 0.0576 | 0.3003 | 2,200.3628 | 0.18092 | -387.047052 | -387.036542 | -387.035598 | -387.085851 | 35.506 | CC#CCCC1COC1 | CC#CCCC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
77,567 | 2.21858 | 1.42849 | 1.27687 | 1.1725 | 85.6 | -0.2367 | 0.0737 | 0.3104 | 1,186.5008 | 0.20334 | -388.274753 | -388.264745 | -388.2638 | -388.308455 | 39.148 | CC1C2(C)CC2C1(C)O | CC1C(C)(O)C2CC12C | false | CC1C(C)(C)C2CC12C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
42,544 | 4.63232 | 1.21994 | 1.14397 | 3.8144 | 73.86 | -0.2492 | -0.0204 | 0.2288 | 1,044.3031 | 0.100222 | -399.460684 | -399.453556 | -399.452612 | -399.492253 | 27.719 | O=C1C2C3N1CC23C#C | C#CC12CN3C(=O)C1C32 | false | CCC12CC3C(C)C1C32 | O=C1C2C3CN1C32 | 119.123 | 30.257 | -0.5398 | 1 | 0 |
103,897 | 3.36126 | 0.75483 | 0.69726 | 2.9883 | 88.06 | -0.2422 | -0.0177 | 0.2245 | 1,713.5605 | 0.202943 | -388.297011 | -388.286307 | -388.285363 | -388.333541 | 38.694 | CCC1(C)CC1CC=O | CCC1(C)CC1CC=O | true | CCCC1CC1(C)CC | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
285 | 4.90809 | 2.61486 | 2.52356 | 3.4399 | 53.35 | -0.2409 | 0.0371 | 0.278 | 617.1359 | 0.130071 | -287.737498 | -287.729645 | -287.728701 | -287.770224 | 26.737 | CC(C)C(N)=O | CC(C)C(N)=O | true | CC(C)C(C)C | 87.122 | 24.0324 | 0.1277 | 1 | 1 | |
6,916 | 4.87133 | 1.06349 | 0.99686 | 4.6603 | 69.25 | -0.2668 | 0.0345 | 0.3014 | 1,180.6518 | 0.140486 | -363.864858 | -363.856173 | -363.855229 | -363.898147 | 31.784 | CC1(O)CC1CC#N | CC1(O)CC1CC#N | true | CCCC1CC1(C)C | C1CC1 | 111.144 | 28.9608 | 0.67098 | 2 | 1 |
32,971 | 3.1871 | 1.01069 | 0.82099 | 4.0104 | 85.64 | -0.2103 | 0.0354 | 0.2457 | 1,460.158 | 0.183626 | -383.318599 | -383.309047 | -383.308103 | -383.353782 | 34.344 | CCCC1=CN=CN1C | CCCc1cncn1C | false | CCCC1CCCC1C | c1c[nH]cn1 | 124.187 | 37.203 | 1.3726 | 2 | 0 |
113,873 | 5.52761 | 0.57242 | 0.56268 | 2.0433 | 81.53 | -0.2486 | 0.0514 | 0.3 | 2,006.3145 | 0.156358 | -422.974067 | -422.963487 | -422.962543 | -423.01258 | 35.927 | CC#CCC1OC1CO | CC#CCC1OC1CO | true | CCCCC1CC1CC | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
99,877 | 1.98092 | 1.47062 | 1.07578 | 0.5537 | 80.91 | -0.2577 | 0.0423 | 0.3 | 1,242.4608 | 0.177124 | -424.17903 | -424.167675 | -424.166731 | -424.214791 | 41.321 | COC(C)(C#C)C(C)O | C#CC(C)(OC)C(C)O | false | CCC(C)(CC)C(C)C | 128.171 | 35.9278 | 0.4055 | 2 | 1 | |
27,329 | 3.30199 | 1.41659 | 0.99237 | 3.9798 | 74.06 | -0.1859 | 0.0024 | 0.1884 | 1,111.3121 | 0.115753 | -450.180409 | -450.172664 | -450.17172 | -450.212283 | 30.553 | NC1=CNC(O)=NC1=N | N=c1nc(O)[nH]cc1N | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]cn1 | 126.119 | 30.5196 | -0.82303 | 4 | 4 |
15,893 | 2.65332 | 1.99322 | 1.2636 | 2.9064 | 69.88 | -0.2299 | 0.0258 | 0.2557 | 995.7073 | 0.153791 | -381.110633 | -381.102146 | -381.101202 | -381.143656 | 30.793 | CNC1C(C)OC1=N | CNC1C(=N)OC1C | false | CCC1C(C)CC1C | N=C1CCO1 | 114.148 | 31.1214 | -0.02963 | 3 | 2 |
91,248 | 2.62801 | 1.60742 | 1.46048 | 3.8816 | 72.06 | -0.2543 | 0.0338 | 0.2881 | 984.9703 | 0.149321 | -439.098338 | -439.090685 | -439.089741 | -439.130365 | 30.054 | OC1CC2OC(=N)C2C1 | N=C1OC2CC(O)CC12 | false | CC1CC2CC(C)C2C1 | N=C1OC2CCCC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
86,968 | 2.424 | 1.40985 | 1.16298 | 3.1192 | 81.11 | -0.2451 | 0.0108 | 0.2559 | 1,150.175 | 0.161184 | -382.092759 | -382.08428 | -382.083336 | -382.125818 | 32.365 | CC1NC(CC=C1)C#N | CC1C=CCC(C#N)N1 | false | CCC1CCCC(C)C1 | C1=CCNCC1 | 122.171 | 35.7557 | 0.81658 | 2 | 1 |
59,633 | 3.24132 | 1.01812 | 0.82649 | 1.703 | 89.7 | -0.2242 | 0.0226 | 0.2468 | 1,493.0591 | 0.204199 | -388.312253 | -388.302114 | -388.30117 | -388.347392 | 37.533 | CC(C)C1OCC(C)=C1 | CC1=CC(C(C)C)OC1 | false | CC1CCC(C(C)C)C1 | C1=CCOC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
61,914 | 3.46187 | 0.70944 | 0.61998 | 0.872 | 92.45 | -0.2554 | 0.0591 | 0.3145 | 1,839.923 | 0.203524 | -351.115932 | -351.105384 | -351.10444 | -351.152141 | 39.019 | CC(CCC#C)C1CC1 | C#CCCC(C)C1CC1 | false | CCCCC(C)C1CC1 | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
57,042 | 3.22391 | 1.08353 | 1.00455 | 4.2448 | 66.6 | -0.2742 | -0.0517 | 0.2225 | 1,188.7301 | 0.111947 | -453.938179 | -453.929729 | -453.928785 | -453.972001 | 30.284 | OC(C#N)C1NCC1=O | N#CC(O)C1NCC1=O | false | CCC(C)C1CCC1C | O=C1CNC1 | 126.115 | 28.4175 | -1.58822 | 4 | 2 |
129,652 | 2.35188 | 1.91998 | 1.06147 | 3.9156 | 71.16 | -0.2108 | -0.053 | 0.1578 | 1,035.9195 | 0.101975 | -470.002687 | -469.994826 | -469.993882 | -470.034799 | 29.816 | NC1=C(N)C(=O)C=NO1 | Nc1oncc(=O)c1N | false | CC1CCCC(C)C1C | O=c1cconc1 | 127.103 | 31.5978 | -0.8008 | 5 | 2 |
1,647 | 5.06989 | 1.88432 | 1.39759 | 0.6274 | 60.01 | -0.2269 | -0.0558 | 0.1711 | 857.6672 | 0.123611 | -341.863083 | -341.854591 | -341.853647 | -341.896885 | 28.573 | CNC(=N)C(C)=O | CNC(=N)C(C)=O | true | CCC(C)C(C)C | 100.121 | 27.4674 | -0.22793 | 2 | 2 | |
127,842 | 4.79117 | 1.03653 | 0.86165 | 3.81 | 91.35 | -0.194 | -0.0311 | 0.1629 | 1,347.6158 | 0.148276 | -398.129889 | -398.12103 | -398.120086 | -398.164012 | 31.794 | CN=C1C=CN(C)N=C1 | CN=c1ccn(C)nc1 | false | CCC1CCC(C)CC1 | N=c1cc[nH]nc1 | 123.159 | 34.695 | -0.0494 | 3 | 0 |
75,981 | 2.2229 | 1.97321 | 1.15194 | 4.6926 | 59.34 | -0.2761 | -0.0205 | 0.2556 | 995.3269 | 0.101339 | -510.992981 | -510.98548 | -510.984536 | -511.02512 | 28.095 | OC1C(=N)OCOC1=O | N=C1OCOC(=O)C1O | false | CC1CCCC(C)C1C | N=C1CC(=O)OCO1 | 131.087 | 25.7775 | -1.14453 | 5 | 2 |
34,183 | 4.52115 | 1.46263 | 1.3198 | 3.5257 | 72.35 | -0.2565 | 0.0154 | 0.2719 | 935.5889 | 0.115107 | -379.624745 | -379.61851 | -379.617565 | -379.655277 | 25.374 | N#CC12CN3C4C3C1C24 | N#CC12CN3C4C3C1C42 | false | CCC12CC3C4C3C1C42 | C1C2C3C2C2C3N12 | 118.139 | 29.308 | -0.17762 | 2 | 0 |
38,675 | 2.52325 | 1.86703 | 1.42936 | 1.6687 | 80.73 | -0.251 | 0.0793 | 0.3303 | 998.4249 | 0.186152 | -387.075878 | -387.068763 | -387.067819 | -387.106959 | 29.881 | C1C2CC1CC1OC1C2 | C1C2CC1CC1OC1C2 | true | C1C2CC1CC1CC1C2 | C1C2CC1CC1OC1C2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
97,827 | 3.90033 | 0.6938 | 0.62703 | 2.5242 | 87.6 | -0.2297 | -0.0207 | 0.209 | 1,835.9486 | 0.157226 | -385.878449 | -385.868628 | -385.867684 | -385.915751 | 34.469 | CCC#CC1CCC1=O | CCC#CC1CCC1=O | true | CCCCC1CCC1C | O=C1CCC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
84,846 | 2.27259 | 1.82857 | 1.22164 | 1.7854 | 75.98 | -0.2472 | 0.0093 | 0.2566 | 1,053.0775 | 0.159994 | -423.023258 | -423.015143 | -423.014199 | -423.055353 | 32.842 | OC1C=CCC2CC12O | OC1C=CCC2CC12O | true | CC1CCCC2CC12C | C1=CCC2CC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
78,728 | 4.6751 | 1.18094 | 1.07106 | 4.6863 | 70.57 | -0.2425 | 0.0024 | 0.245 | 1,085.6421 | 0.113647 | -416.733893 | -416.72665 | -416.725706 | -416.765486 | 28.192 | OC1C2C3C1NC23C#N | N#CC12NC3C(O)C1C32 | false | CCC12CC3C(C)C1C32 | C1C2NC3C1C23 | 122.127 | 28.2545 | -1.15892 | 3 | 2 |
131,944 | 2.84209 | 1.71377 | 1.07627 | 5.8145 | 70.42 | -0.2594 | -0.0839 | 0.1755 | 1,030.7036 | 0.101966 | -469.953809 | -469.946288 | -469.945344 | -469.98647 | 27.012 | CN1C=CN=C1N(=O)=O | Cn1ccnc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 127.103 | 29.8624 | 0.3283 | 4 | 0 |
75,610 | 1.87357 | 1.83687 | 1.2043 | 1.3558 | 64.37 | -0.2501 | -0.0424 | 0.2077 | 1,062.4013 | 0.1319 | -496.091862 | -496.082046 | -496.081102 | -496.125955 | 35.851 | CC1(O)C(O)C(=O)C1O | CC1(O)C(O)C(=O)C1O | true | CC1C(C)C(C)(C)C1C | O=C1CCC1 | 132.115 | 27.6444 | -1.9581 | 4 | 3 |
4,456 | 3.47908 | 1.74725 | 1.18186 | 1.3325 | 73.53 | -0.1733 | 0.0465 | 0.2198 | 1,017.9641 | 0.141659 | -363.905498 | -363.896893 | -363.895949 | -363.9383 | 31.278 | CC1=C(C)C=C(N)O1 | Cc1cc(N)oc1C | false | CC1CC(C)C(C)C1 | c1ccoc1 | 111.144 | 32.5944 | 1.47864 | 2 | 1 |
128,311 | 4.81892 | 1.05053 | 0.86814 | 4.8634 | 77.27 | -0.2046 | -0.0519 | 0.1527 | 1,281.2557 | 0.126428 | -434.105175 | -434.097102 | -434.096158 | -434.137855 | 30.18 | CNC1=NNC(=O)C=C1 | CNc1ccc(=O)[nH]n1 | false | CCC1CCC(C)CC1 | O=c1cccn[nH]1 | 125.131 | 34.4044 | -0.1884 | 3 | 2 |
118,589 | 2.00542 | 0.92468 | 0.66587 | 0.9095 | 81.09 | -0.2427 | 0.0832 | 0.3259 | 1,764.5213 | 0.201934 | -462.524195 | -462.512417 | -462.511472 | -462.562446 | 39.585 | COCC(COC)OC | COCC(COC)OC | true | CCCC(CC)CCC | 134.175 | 34.549 | 0.2942 | 3 | 0 | |
9,560 | 4.2636 | 1.30612 | 1.23486 | 0.4804 | 79.53 | -0.2381 | 0.0244 | 0.2625 | 1,029.543 | 0.127278 | -309.393137 | -309.384514 | -309.38357 | -309.425668 | 32.511 | CC1(CC1C#C)C#C | C#CC1CC1(C)C#C | false | CCC1CC1(C)CC | C1CC1 | 104.152 | 33.88 | 1.279 | 0 | 0 |
40,638 | 3.49188 | 1.22931 | 1.19054 | 2.5604 | 77.03 | -0.2203 | 0.0053 | 0.2257 | 1,110.8145 | 0.148675 | -401.894104 | -401.886641 | -401.885696 | -401.926655 | 28.907 | C1OC1C1C2C=CCN12 | C1=CC2C(C3CO3)N2C1 | false | C1CC2C(C1)C2C1CC1 | C1=CC2C(C3CO3)N2C1 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
115,155 | 3.07247 | 1.10674 | 0.90521 | 3.207 | 83.19 | -0.2526 | 0.0314 | 0.2841 | 1,367.5779 | 0.195029 | -404.38249 | -404.37302 | -404.372075 | -404.416826 | 35.463 | CCC1COC(=N)C1C | CCC1COC(=N)C1C | true | CCC1CCC(C)C1C | N=C1CCCO1 | 127.187 | 36.6237 | 1.65617 | 2 | 1 |
65,470 | 3.09184 | 1.03841 | 0.90914 | 3.0252 | 70.65 | -0.2543 | -0.0476 | 0.2067 | 1,283.3977 | 0.121399 | -475.002164 | -474.993159 | -474.992215 | -475.036486 | 32.298 | OC1(CC1OC=N)C=O | N=COC1CC1(O)C=O | false | CCCC1CC1(C)CC | C1CC1 | 129.115 | 29.2875 | -0.68763 | 4 | 2 |
34,171 | 3.88135 | 1.60186 | 1.40578 | 4.3424 | 72.46 | -0.2467 | 0.0064 | 0.253 | 906.0016 | 0.114948 | -379.587884 | -379.581713 | -379.580769 | -379.618354 | 25.42 | N#CC12NC3C4C(C14)C23 | N#CC12NC3C4C(C31)C42 | false | CCC12CC3C4C(C31)C42 | N1C2C3C1C1C2C31 | 118.139 | 29.2277 | -0.27382 | 2 | 1 |
52,859 | 1.83086 | 1.27311 | 0.83662 | 4.7326 | 82.09 | -0.2448 | 0.0242 | 0.269 | 1,403.9162 | 0.134511 | -380.836063 | -380.826243 | -380.825299 | -380.872886 | 33.792 | CC#CC1(CC#N)CN1 | CC#CC1(CC#N)CN1 | true | CCCC1(CCC)CC1 | C1CN1 | 120.155 | 34.4137 | 0.26538 | 2 | 1 |
16,779 | 3.60493 | 2.14109 | 1.47215 | 0.9822 | 64.45 | -0.257 | -0.0173 | 0.2397 | 814.7906 | 0.10995 | -378.766469 | -378.760198 | -378.759254 | -378.796834 | 24.534 | N=C1NC(=O)C2CC12 | N=C1NC(=O)C2CC12 | true | CC1CC(C)C2CC12 | N=C1NC(=O)C2CC12 | 110.116 | 27.4664 | -0.27043 | 2 | 2 |
4,697 | 6.58257 | 1.39963 | 1.15523 | 1.9726 | 69.58 | -0.2047 | -0.0143 | 0.1905 | 953.2032 | 0.084408 | -377.527126 | -377.520181 | -377.519237 | -377.558022 | 26.113 | NC1=NC=C(O1)C#C | C#Cc1cnc(N)o1 | false | CCC1CCC(C)C1 | c1cocn1 | 108.1 | 28.8504 | 0.2381 | 3 | 1 |
38,949 | 3.08987 | 1.88676 | 1.60978 | 2.2343 | 73.41 | -0.2461 | 0.0858 | 0.3319 | 901.1401 | 0.163751 | -423.017891 | -423.011644 | -423.010699 | -423.048144 | 26.883 | C1C2OC3OCCC2C13 | C1CC2C3CC2C(O1)O3 | false | C1CC2CC3CC2C3C1 | C1CC2C3CC2C(O1)O3 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
102,579 | 2.17713 | 1.34061 | 0.97534 | 2.2042 | 74.74 | -0.226 | 0.0587 | 0.2848 | 1,278.3023 | 0.180596 | -461.321597 | -461.311397 | -461.310452 | -461.357325 | 37.172 | COC(CO)C1CC1O | COC(CO)C1CC1O | true | CCC(CC)C1CC1C | C1CC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
106,013 | 3.41377 | 1.65358 | 1.43418 | 2.5437 | 69.61 | -0.2514 | 0.0655 | 0.3169 | 930.405 | 0.136549 | -421.732053 | -421.724978 | -421.724033 | -421.763735 | 28.05 | OCC12C3C4C3C1OC24 | OCC12C3OC1C1C3C12 | false | CCC12C3CC1C1C3C12 | O1C2C3C1C1C2C31 | 124.139 | 28.6498 | -0.3781 | 2 | 1 |
113,375 | 2.34287 | 1.01252 | 0.81654 | 1.8719 | 82.69 | -0.2582 | 0.0708 | 0.329 | 1,499.2695 | 0.203624 | -425.398607 | -425.38762 | -425.386676 | -425.435025 | 39.858 | CCC1(CO)CC1CO | CCC1(CO)CC1CO | true | CCC1CC1(CC)CC | C1CC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
59,580 | 3.05279 | 1.20301 | 1.02522 | 3.0325 | 78.05 | -0.2404 | 0.0629 | 0.3033 | 1,246.5124 | 0.182123 | -424.188138 | -424.179193 | -424.178249 | -424.222028 | 33.969 | CC(O)C1CC2COC12 | CC(O)C1CC2COC21 | false | CC(C)C1CC2CCC21 | C1CC2OCC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
72,187 | 3.11329 | 2.03872 | 1.64039 | 1.7999 | 73.42 | -0.2207 | 0.0686 | 0.2893 | 873.4467 | 0.149405 | -401.894269 | -401.887738 | -401.886794 | -401.924705 | 27.58 | CC12OC3CN4C(C14)C23 | CC12OC3CN4C(C31)C42 | false | CC12CC3CC4C(C31)C42 | C1C2OC3C2C2C3N12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
124,902 | 3.76108 | 1.28063 | 1.07956 | 1.7814 | 65.97 | -0.276 | -0.0358 | 0.2402 | 1,094.8494 | 0.112322 | -453.922493 | -453.9148 | -453.913855 | -453.955524 | 27.92 | CC1(CO1)C1=NOC=N1 | CC1(c2ncon2)CO1 | false | CC1(C2CCCC2)CC1 | c1nc(C2CO2)no1 | 126.115 | 27.602 | 0.315 | 4 | 0 |
44,719 | 2.48287 | 1.70649 | 1.20345 | 5.4122 | 70.15 | -0.2771 | 0.0013 | 0.2783 | 1,009.9599 | 0.113832 | -416.799857 | -416.792493 | -416.791549 | -416.832225 | 27.592 | N=C1OC2CC(C#N)C12 | N#CC1CC2OC(=N)C12 | false | CCC1CC2CC(C)C12 | N=C1OC2CCC12 | 122.127 | 29.8097 | 0.52215 | 3 | 1 |
46,899 | 3.36922 | 1.38264 | 1.06416 | 3.2564 | 77.4 | -0.2335 | 0.0265 | 0.26 | 1,132.1327 | 0.162425 | -419.190072 | -419.182361 | -419.181417 | -419.222351 | 30.573 | N=C1CNC2CC2CO1 | N=C1CNC2CC2CO1 | true | CC1CCC2CC2CC1 | N=C1CNC2CC2CO1 | 126.159 | 33.5764 | -0.02803 | 3 | 2 |
44,340 | 4.14807 | 1.45132 | 1.36395 | 3.0354 | 76.11 | -0.2221 | -0.0246 | 0.1975 | 962.1751 | 0.13848 | -384.685829 | -384.679524 | -384.67858 | -384.716303 | 26.622 | O=C1CC2C3C=CC2C13 | O=C1CC2C3C=CC2C13 | true | CC1CC2C3CCC2C13 | O=C1CC2C3C=CC2C13 | 120.151 | 32.724 | 1.0074 | 1 | 0 |
119,221 | 1.93339 | 1.18611 | 0.84733 | 4.2811 | 77.06 | -0.2421 | 0.0354 | 0.2775 | 1,397.7707 | 0.158175 | -419.191548 | -419.181216 | -419.180272 | -419.227626 | 36.378 | NC1CC1(CCO)C#N | N#CC1(CCO)CC1N | false | CCCC1(CC)CC1C | C1CC1 | 126.159 | 32.3412 | -0.39022 | 3 | 2 |
50,357 | 4.70917 | 1.07214 | 0.91784 | 4.3994 | 84.28 | -0.2046 | -0.0055 | 0.199 | 1,257.237 | 0.149367 | -401.952334 | -401.94463 | -401.943686 | -401.984888 | 29.313 | O=CN1CC2CCC2=C1 | O=CN1C=C2CCC2C1 | false | CCC1CC2CCC2C1 | C1=C2CCC2CN1 | 123.155 | 33.577 | 0.7523 | 1 | 0 |
2,135 | 3.61817 | 3.35575 | 1.88154 | 3.1327 | 58.59 | -0.2159 | -0.0013 | 0.2147 | 669.0646 | 0.11434 | -324.626187 | -324.619644 | -324.618699 | -324.656496 | 24.272 | CC1C=CNC1=O | CC1C=CNC1=O | true | CC1CCCC1C | O=C1CC=CN1 | 97.117 | 26.4467 | 0.266 | 1 | 1 |
77,903 | 2.16444 | 1.49285 | 1.40268 | 2.8053 | 78.45 | -0.2429 | 0.0625 | 0.3054 | 1,110.8798 | 0.18166 | -424.20097 | -424.191553 | -424.190609 | -424.234272 | 36.513 | CC1C2C(O)C2(C)C1O | CC1C(O)C2(C)C(O)C12 | false | CC1C(C)C2(C)C(C)C12 | C1CC2CC12 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
83,721 | 2.49917 | 1.66837 | 1.26182 | 2.72 | 73.86 | -0.2523 | -0.0278 | 0.2246 | 1,045.7218 | 0.160443 | -423.046025 | -423.038146 | -423.037202 | -423.078801 | 30.77 | OC1C2CCC2CC1=O | O=C1CC2CCC2C1O | false | CC1CC2CCC2C1C | O=C1CC2CCC2C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
46,966 | 3.00577 | 1.64683 | 1.20924 | 2.1512 | 73.39 | -0.2337 | -0.0272 | 0.2065 | 1,014.5316 | 0.137411 | -421.859706 | -421.85252 | -421.851576 | -421.891704 | 27.788 | O=C1COC2CC=CC12 | O=C1COC2CC=CC12 | true | CC1CCC2CCCC12 | O=C1COC2CC=CC12 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
12,639 | 3.37283 | 1.91497 | 1.27688 | 2.96 | 67.82 | -0.2447 | -0.0495 | 0.1951 | 936.2174 | 0.130154 | -383.781981 | -383.774133 | -383.773188 | -383.81426 | 28.714 | CC1=CCC(O)C1=O | CC1=CCC(O)C1=O | true | CC1CCC(C)C1C | O=C1C=CCC1 | 112.128 | 29.3878 | 0.2664 | 2 | 1 |
50,831 | 4.14399 | 0.93702 | 0.77543 | 2.7995 | 74.31 | -0.251 | 0.006 | 0.257 | 1,434.4271 | 0.136096 | -455.169678 | -455.160575 | -455.159631 | -455.206572 | 30.658 | N=COC(=O)N1CCC1 | N=COC(=O)N1CCC1 | true | CCCC(C)C1CCC1 | C1CNC1 | 128.131 | 31.4547 | 0.43577 | 3 | 1 |
32,251 | 2.55313 | 1.55737 | 0.97917 | 3.2803 | 82.61 | -0.2369 | -0.003 | 0.234 | 1,192.1549 | 0.148944 | -402.00967 | -402.001285 | -402.000341 | -402.042689 | 31.143 | COC1=CC=NC=C1C | COc1ccncc1C | false | CCC1CCCCC1C | c1ccncc1 | 123.155 | 35.526 | 1.39862 | 2 | 0 |
56,922 | 2.13875 | 1.30223 | 0.966 | 4.2361 | 82.13 | -0.2682 | 0.0273 | 0.2955 | 1,271.3516 | 0.145844 | -364.784711 | -364.775224 | -364.77428 | -364.819402 | 34.75 | CC(C#C)C1CC1C#N | C#CC(C)C1CC1C#N | false | CCC(C)C1CC1CC | C1CC1 | 119.167 | 35.207 | 1.41538 | 1 | 0 |
51,304 | 3.24443 | 1.09835 | 0.89864 | 4.3371 | 69.21 | -0.2543 | -0.0542 | 0.2 | 1,248.4466 | 0.111829 | -457.821151 | -457.813016 | -457.812072 | -457.855181 | 28.58 | O=CCC1=CCOC1=O | O=CCC1=CCOC1=O | true | CCCC1CCCC1C | O=C1C=CCO1 | 126.111 | 29.723 | 0.0586 | 3 | 0 |
104,319 | 2.79318 | 1.40829 | 1.31596 | 1.2277 | 78.1 | -0.2521 | 0.0862 | 0.3383 | 1,108.7377 | 0.181789 | -424.218867 | -424.209889 | -424.208944 | -424.252298 | 34.385 | COC1(C)OCC2CC12 | COC1(C)OCC2CC21 | false | CCC1(C)CCC2CC21 | C1OCC2CC12 | 128.171 | 32.963 | 1.0153 | 2 | 0 |
76,021 | 2.72129 | 1.20044 | 1.08615 | 2.4623 | 75.66 | -0.276 | -0.0252 | 0.2508 | 1,161.9277 | 0.122327 | -396.922255 | -396.912833 | -396.911888 | -396.956376 | 33.249 | CN1C(C#N)C1(C)C#N | CN1C(C#N)C1(C)C#N | true | CCC1C(C)C1(C)CC | C1CN1 | 121.143 | 31.182 | 0.10626 | 3 | 0 |
47,333 | 3.17083 | 1.18761 | 0.88721 | 2.5856 | 76.86 | -0.2399 | -0.099 | 0.141 | 1,220.9534 | 0.11445 | -416.841264 | -416.833469 | -416.832525 | -416.874011 | 28.687 | O=C1CNCC(=C1)C#N | N#CC1=CC(=O)CNC1 | false | CCC1CCCC(C)C1 | O=C1C=CCNC1 | 122.127 | 31.5727 | -0.39132 | 3 | 1 |
115,596 | 3.11259 | 0.97222 | 0.90642 | 2.605 | 81.38 | -0.2448 | 0.0724 | 0.3172 | 1,434.4282 | 0.204221 | -425.416534 | -425.406213 | -425.405268 | -425.451957 | 38.174 | CCC1COC1(C)CO | CCC1COC1(C)CO | true | CCC1CCC1(C)CC | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
13,068 | 4.18041 | 1.15847 | 0.98259 | 1.2335 | 68.37 | -0.2446 | -0.036 | 0.2086 | 1,179.8781 | 0.104385 | -382.504296 | -382.495915 | -382.494971 | -382.539098 | 28.034 | CC#CC1OCC1=O | CC#CC1OCC1=O | true | CCCC1CCC1C | O=C1COC1 | 110.112 | 28.197 | -0.0224 | 2 | 0 |
47,570 | 2.65045 | 1.64319 | 1.10249 | 3.6054 | 68.8 | -0.2557 | 0.002 | 0.2577 | 1,070.6624 | 0.136704 | -458.960848 | -458.953167 | -458.952223 | -458.993565 | 29.089 | O=C1COCC2CC2O1 | O=C1COCC2CC2O1 | true | CC1CCCC2CC2C1 | O=C1COCC2CC2O1 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
49,103 | 2.04102 | 1.6028 | 0.91094 | 5.0863 | 80.57 | -0.2343 | -0.0809 | 0.1534 | 1,197.2637 | 0.113764 | -416.845652 | -416.837495 | -416.836551 | -416.878787 | 29.231 | O=CC1=C(NCC1)C#N | N#CC1=C(C=O)CCN1 | false | CCC1CCCC1CC | C1=CNCC1 | 122.127 | 31.3227 | -0.04372 | 3 | 1 |
35,372 | 3.79067 | 1.40791 | 1.26186 | 3.3483 | 74.88 | -0.2562 | 0.03 | 0.2863 | 1,002.5503 | 0.13921 | -380.848825 | -380.842048 | -380.841104 | -380.880056 | 27.087 | N#CC1CN2C3CC1C23 | N#CC1CN2C3CC1C32 | false | CCC1CC2C3CC1C23 | C1CN2C3CC1C32 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
9,152 | 5.19202 | 0.76993 | 0.70542 | 1.4092 | 74.87 | -0.2458 | 0.0317 | 0.2775 | 1,614.3382 | 0.150165 | -384.886883 | -384.876596 | -384.875652 | -384.923675 | 34.358 | COC(C)C#CCO | COC(C)C#CCO | true | CCCCC(C)CC | 114.144 | 31.3328 | 0.017 | 2 | 1 | |
58,639 | 2.60168 | 1.32993 | 1.03371 | 1.3497 | 77.6 | -0.2625 | 0.0716 | 0.334 | 1,224.7055 | 0.180686 | -424.18686 | -424.17724 | -424.176296 | -424.221487 | 36.241 | CC(O)C1(CC1)C1CO1 | CC(O)C1(C2CO2)CC1 | false | CC(C)C1(C2CC2)CC1 | C1CC1C1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
94,089 | 4.19855 | 0.95021 | 0.80954 | 2.6167 | 72.13 | -0.255 | -0.0293 | 0.2257 | 1,375.1016 | 0.158614 | -460.175214 | -460.166371 | -460.165427 | -460.209148 | 32.812 | OC1CCC(OC1)C=O | O=CC1CCC(O)CO1 | false | CCC1CCC(C)CC1 | C1CCOCC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
1,223 | 7.36362 | 1.47822 | 1.29161 | 5.8203 | 52.25 | -0.2678 | -0.0366 | 0.2312 | 886.6728 | 0.098738 | -381.62704 | -381.619308 | -381.618363 | -381.659649 | 25.539 | CC(=O)COC=O | CC(=O)COC=O | true | CCCCC(C)C | 102.089 | 22.697 | -0.2516 | 3 | 0 | |
31,344 | 3.42744 | 1.13717 | 0.90988 | 6.3721 | 84.82 | -0.2043 | -0.0132 | 0.1911 | 1,297.8348 | 0.150023 | -398.177549 | -398.169101 | -398.168157 | -398.211061 | 31.537 | CCC1=CC(=N)N=CN1 | CCc1cc(=N)nc[nH]1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]cn1 | 123.159 | 33.8204 | 0.45157 | 2 | 2 |
96,016 | 2.52332 | 1.50975 | 1.12962 | 2.085 | 74.03 | -0.2479 | 0.0714 | 0.3192 | 1,131.9845 | 0.172924 | -440.255556 | -440.247146 | -440.246202 | -440.28913 | 32.062 | OC1CCOC1C1CN1 | OC1CCOC1C1CN1 | true | CC1CCCC1C1CC1 | C1COC(C2CN2)C1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
2,333 | 6.25042 | 1.2701 | 1.16627 | 0.842 | 61.09 | -0.2601 | 0.0787 | 0.3388 | 1,033.5414 | 0.146736 | -346.831382 | -346.823115 | -346.822171 | -346.864342 | 28.844 | CC1OC1CCO | CC1OC1CCO | true | CCCC1CC1C | C1CO1 | 102.133 | 26.0378 | 0.1561 | 2 | 1 |
43,829 | 2.98897 | 1.49229 | 1.17016 | 2.0719 | 72.59 | -0.2353 | -0.021 | 0.2144 | 1,052.2726 | 0.1377 | -417.977422 | -417.970125 | -417.969181 | -418.009203 | 28.963 | O=C1CC2(CN2)C2NC12 | O=C1CC2(CN2)C2NC12 | true | CC1CC2(CC2)C2CC12 | O=C1CC2(CN2)C2NC12 | 124.143 | 31.0694 | -1.3584 | 3 | 2 |
27,772 | 2.09261 | 1.82945 | 0.982 | 1.316 | 74.35 | -0.2256 | -0.0375 | 0.1881 | 1,141.354 | 0.112969 | -454.002031 | -453.994147 | -453.993203 | -454.034464 | 29.723 | CC1=CC(=N)OC(O)=N1 | Cc1cc(=N)oc(O)n1 | false | CC1CC(C)CC(C)C1 | N=c1ccnco1 | 126.115 | 28.7595 | 0.16809 | 4 | 2 |
74,080 | 2.81094 | 1.55563 | 1.14062 | 5.7516 | 74.16 | -0.2198 | -0.0266 | 0.1932 | 1,051.8312 | 0.124516 | -437.910353 | -437.902251 | -437.901306 | -437.942493 | 31.675 | NC1=CC(=O)C2(O)CC12 | NC1=CC(=O)C2(O)CC12 | true | CC1CC(C)C2(C)CC12 | O=C1C=CC2CC12 | 125.127 | 30.3342 | -0.8373 | 3 | 2 |
107,847 | 3.45239 | 1.43762 | 1.35438 | 2.463 | 74.06 | -0.2351 | 0.0801 | 0.3152 | 1,024.3862 | 0.160113 | -422.970207 | -422.96281 | -422.961865 | -423.002112 | 29.576 | COC12CC3C(C1)OC23 | COC12CC3OC1C3C2 | false | CCC12CC3CC1C3C2 | C1C2CC3C1OC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
126,875 | 3.81679 | 1.22765 | 0.98028 | 2.7607 | 71.87 | -0.2631 | -0.1055 | 0.1576 | 1,155.4315 | 0.097054 | -466.048099 | -466.039737 | -466.038792 | -466.082131 | 29.682 | CCN=C1N=NON=N1 | CCN=c1nnonn1 | false | CCCC1CCCCC1 | N=c1nnonn1 | 127.107 | 25.992 | -1.2198 | 6 | 0 |
21,696 | 3.62417 | 1.90342 | 1.24963 | 5.0225 | 55.27 | -0.2699 | -0.0916 | 0.1783 | 862.6367 | 0.071899 | -430.676386 | -430.669567 | -430.668623 | -430.707667 | 24.095 | NC1=NON=C1C=O | Nc1nonc1C=O | false | CCC1CCCC1C | c1cnon1 | 113.076 | 24.0979 | -0.5357 | 5 | 1 |
103,221 | 3.42642 | 1.37308 | 1.17405 | 1.0429 | 82.88 | -0.2437 | 0.0886 | 0.3323 | 1,136.3893 | 0.181617 | -387.00648 | -386.998031 | -386.997087 | -387.03928 | 33.088 | COC1(C)C2C3CC2C13 | COC1(C)C2C3CC2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3CC2C13 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
8,233 | 5.0336 | 1.25003 | 1.06635 | 5.9484 | 64.81 | -0.2498 | 0.0237 | 0.2734 | 1,086.0645 | 0.143871 | -401.017104 | -401.009482 | -401.008538 | -401.050025 | 27.653 | [O-]C(=O)CC1CC[NH2+]1 | O=C([O-])CC1CC[NH2+]1 | false | CC(C)CC1CCC1 | C1C[NH2+]C1 | 115.132 | 24.8214 | -2.5379 | 2 | 1 |
123,466 | 5.16077 | 0.93927 | 0.8313 | 1.9658 | 70.5 | -0.2622 | -0.0088 | 0.2535 | 1,328.8494 | 0.124812 | -437.856047 | -437.848397 | -437.847452 | -437.889435 | 27.854 | C(C1CO1)C1=NOC=C1 | c1cc(CC2CO2)no1 | false | C1CCC(CC2CC2)C1 | c1cc(CC2CO2)no1 | 125.127 | 29.947 | 0.6159 | 3 | 0 |
13,898 | 2.78545 | 1.64077 | 1.27998 | 2.604 | 71.09 | -0.246 | 0.0615 | 0.3075 | 1,045.3975 | 0.175959 | -386.125307 | -386.11622 | -386.115276 | -386.158563 | 34.353 | CC(O)C1C(C)C1O | CC(O)C1C(C)C1O | true | CC(C)C1C(C)C1C | C1CC1 | 116.16 | 30.3416 | -0.006 | 2 | 2 |
93,023 | 2.28517 | 1.82596 | 1.19489 | 1.7393 | 83.04 | -0.2351 | 0.0044 | 0.2395 | 1,108.6298 | 0.182678 | -387.099687 | -387.09106 | -387.090116 | -387.132352 | 34.122 | CC1CC=CC2OC12C | CC1CC=CC2OC12C | true | CC1CCCC2CC12C | C1=CC2OC2CC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
5,117 | 3.26166 | 1.95792 | 1.2521 | 1.8963 | 79.78 | -0.187 | 0.0538 | 0.2409 | 1,001.5012 | 0.165026 | -327.97487 | -327.965809 | -327.964864 | -328.009102 | 32.115 | CN1C=CC(C)=C1C | Cc1ccn(C)c1C | false | CC1CCC(C)C1C | c1cc[nH]c1 | 109.172 | 34.887 | 1.64194 | 1 | 0 |
44,751 | 3.04232 | 1.65156 | 1.28563 | 4.1796 | 80.43 | -0.2386 | -0.0379 | 0.2007 | 1,007.4343 | 0.150648 | -401.945063 | -401.938 | -401.937056 | -401.976636 | 28.658 | N=C1OC2CC(C2)C=C1 | N=C1C=CC2CC(C2)O1 | false | CC1CCC2CC(C1)C2 | N=C1C=CC2CC(C2)O1 | 123.155 | 34.4637 | 1.32867 | 2 | 1 |
104,340 | 2.89225 | 1.1685 | 1.04392 | 0.1858 | 93.31 | -0.235 | 0.0335 | 0.2685 | 1,321.8039 | 0.229846 | -352.385097 | -352.375517 | -352.374573 | -352.41876 | 38 | CCC1(C)CCC=CC1 | CCC1(C)CC=CCC1 | false | CCC1(C)CCCCC1 | C1=CCCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
79,563 | 2.28711 | 1.73947 | 1.29503 | 0.9052 | 75.46 | -0.2012 | 0.0738 | 0.275 | 1,048.3717 | 0.15728 | -422.94232 | -422.933514 | -422.93257 | -422.97496 | 34.743 | CC12C(O)C1C1CC21O | CC12C(O)C1C1CC12O | false | CC1C2C3CC3(C)C12C | C1C2C1C1CC21 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
42,791 | 2.5202 | 1.68817 | 1.42712 | 4.4744 | 69.51 | -0.246 | -0.0257 | 0.2203 | 957.6107 | 0.126843 | -437.931683 | -437.924547 | -437.923603 | -437.963341 | 27.709 | O=C1C2CC1C(=O)NC2 | O=C1NCC2CC1C2=O | false | CC1CCC2CC1C2C | O=C1NCC2CC1C2=O | 125.127 | 29.6137 | -0.6786 | 2 | 1 |
34,793 | 2.41093 | 1.54908 | 1.11642 | 4.334 | 71.95 | -0.2886 | -0.0224 | 0.2662 | 1,055.8611 | 0.102457 | -395.676964 | -395.669641 | -395.668697 | -395.709049 | 27.385 | N#CC1C2CC1(N2)C#N | N#CC1C2CC1(C#N)N2 | false | CCC1C2CC1(CC)C2 | C1C2CC1N2 | 119.127 | 28.9877 | -0.23594 | 3 | 1 |
124,971 | 3.14737 | 1.23314 | 0.9506 | 2.7219 | 71.13 | -0.2631 | -0.0227 | 0.2403 | 1,179.048 | 0.112524 | -416.824619 | -416.816233 | -416.815288 | -416.858911 | 29.251 | CC1=C(CC#N)C=NO1 | Cc1oncc1CC#N | false | CCCC1CCCC1C | c1cnoc1 | 122.127 | 30.557 | 1.0491 | 3 | 0 |
45,988 | 3.38008 | 1.3285 | 1.03589 | 2.5902 | 68.79 | -0.2569 | -0.0639 | 0.1931 | 1,093.2883 | 0.112692 | -457.811498 | -457.80384 | -457.802896 | -457.844247 | 28.403 | O=C1COC(=O)C=CC1 | O=C1CC=CC(=O)OC1 | false | CC1CCCC(C)CC1 | O=C1CC=CC(=O)OC1 | 126.111 | 29.723 | 0.0586 | 3 | 0 |
81,105 | 2.46977 | 1.6642 | 1.23473 | 3.2903 | 73.79 | -0.2422 | -0.0306 | 0.2116 | 1,027.355 | 0.135405 | -421.793732 | -421.785924 | -421.78498 | -421.826125 | 30.397 | OC1C2CC1(C=O)C=C2 | O=CC12C=CC(C1)C2O | false | CCC12CCC(C1)C2C | C1=CC2CC1C2 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
27,869 | 2.05531 | 2.00484 | 1.01488 | 2.1159 | 64.5 | -0.231 | -0.0239 | 0.2071 | 1,059.8776 | 0.092776 | -486.143708 | -486.136732 | -486.135788 | -486.175265 | 26.842 | OC1=NC(O)=NC(=N)N1 | N=c1nc(O)nc(O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ncnc[nH]1 | 128.091 | 25.567 | -1.30463 | 5 | 4 |
37,700 | 3.66374 | 2.08393 | 1.58271 | 0.5721 | 67.73 | -0.2319 | -0.0157 | 0.2162 | 808.5123 | 0.114291 | -416.674624 | -416.668889 | -416.667944 | -416.704368 | 24.379 | C1N=CN2C3C4OC13C24 | C1=NCC23OC4C2N1C43 | false | C1CC2C3C4CC3(C1)C24 | C1=NCC23OC4C2N1C43 | 122.127 | 30.378 | -0.7677 | 3 | 0 |
100,404 | 2.56437 | 0.87413 | 0.82823 | 2.7726 | 79.8 | -0.2375 | -0.0199 | 0.2176 | 1,524.7877 | 0.166621 | -440.302879 | -440.291783 | -440.290839 | -440.341054 | 37.543 | COC(C)=NC(C)C=O | COC(C)=NC(C)C=O | true | CCC(C)CC(C)CC | 129.159 | 35.644 | 0.6386 | 3 | 0 | |
39,649 | 4.56451 | 1.02629 | 0.98729 | 2.2529 | 80.04 | -0.2192 | 0.0789 | 0.2981 | 1,270.2515 | 0.171889 | -403.043509 | -403.035829 | -403.034885 | -403.076314 | 29.844 | C1CN(C1)C1C2CC1O2 | C1CN(C2C3CC2O3)C1 | false | C1CC(C2C3CC2C3)C1 | C1CN(C2C3CC2O3)C1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
39,708 | 4.45913 | 1.55652 | 1.52205 | 1.2899 | 70.65 | -0.2356 | 0.0642 | 0.2998 | 889.1612 | 0.125618 | -400.622453 | -400.616399 | -400.615455 | -400.652706 | 25.285 | C1OC11C2C3C4C2C1N34 | C1OC12C1C3C4C1N4C32 | false | C1CC12C1C3C4C3C2C41 | C1OC12C1C3C4C1N4C32 | 121.139 | 28.866 | -0.55 | 2 | 0 |
64,567 | 2.9817 | 1.5648 | 1.28943 | 1.8885 | 68.63 | -0.2408 | -0.0471 | 0.1937 | 994.9211 | 0.136236 | -458.939291 | -458.931891 | -458.930946 | -458.970991 | 29.43 | OC1(C=O)C2CC1OC2 | O=CC1(O)C2COC1C2 | false | CCC1(C)C2CCC1C2 | C1OC2CC1C2 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
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