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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
81,714 | 2.11561 | 1.88092 | 1.7639 | 1.0326 | 69.72 | -0.2477 | 0.0773 | 0.325 | 934.98 | 0.162188 | -460.148412 | -460.141243 | -460.140299 | -460.179574 | 29.476 | OC1C2CCOCC1O2 | OC1C2CCOCC1O2 | true | CC1C2CCCCC1C2 | C1CC2CC(CO1)O2 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
77,597 | 2.35132 | 1.66085 | 1.35934 | 2.0101 | 76.74 | -0.2152 | 0.0177 | 0.2329 | 1,038.837 | 0.158451 | -423.016907 | -423.008231 | -423.007286 | -423.049461 | 34.141 | CC12C=CCC1(O)C2O | CC12C=CCC1(O)C2O | true | CC1C2(C)CCCC12C | C1=CC2CC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
39,069 | 2.6626 | 1.93198 | 1.29676 | 1.7417 | 72.67 | -0.2526 | 0.0055 | 0.2581 | 970.598 | 0.137336 | -421.792927 | -421.785991 | -421.785047 | -421.824224 | 27.66 | C1OC2C=CCC3OC123 | C1=CC2OCC23OC3C1 | false | C1CC2CCC23CC3C1 | C1=CC2OCC23OC3C1 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
108,817 | 3.18289 | 1.00344 | 0.82865 | 3.2084 | 81.18 | -0.239 | 0.0176 | 0.2566 | 1,433.3485 | 0.18171 | -424.234706 | -424.22488 | -424.223935 | -424.269445 | 36.448 | CC1CC(CO)=CC1O | CC1CC(CO)=CC1O | true | CCC1CC(C)C(C)C1 | C1=CCCC1 | 128.171 | 34.9566 | 0.3058 | 2 | 2 |
25,041 | 5.75612 | 1.04625 | 0.88533 | 1.8823 | 88.16 | -0.2064 | -0.0604 | 0.1461 | 1,225.8398 | 0.102468 | -395.728418 | -395.720932 | -395.719988 | -395.760401 | 28.782 | N=C1NC=C(N=C1)C#C | C#Cc1c[nH]c(=N)cn1 | false | CCC1CCC(C)CC1 | N=c1cncc[nH]1 | 119.127 | 32.3774 | -0.12953 | 2 | 2 |
38,976 | 2.87283 | 1.69001 | 1.23973 | 1.3359 | 82.59 | -0.2378 | 0.0949 | 0.3327 | 1,063.428 | 0.185388 | -387.073656 | -387.066321 | -387.065377 | -387.105082 | 30.492 | C1C2CC3OCCCC123 | C1COC2CC3CC32C1 | false | C1CCC23CC2CC3C1 | C1COC2CC3CC32C1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
128,186 | 3.87672 | 1.12867 | 0.8807 | 5.8347 | 81.13 | -0.2076 | -0.0567 | 0.1509 | 1,271.9419 | 0.124618 | -434.044559 | -434.036128 | -434.035183 | -434.078009 | 30.871 | CNC1=CC(=N)ON=C1 | CNc1cnoc(=N)c1 | false | CCC1CCCC(C)C1 | N=c1cccno1 | 125.131 | 31.9044 | 0.19577 | 4 | 2 |
47,488 | 2.77169 | 1.38808 | 1.06633 | 3.8117 | 79.33 | -0.2328 | 0.0352 | 0.268 | 1,170.4592 | 0.173528 | -403.189118 | -403.181033 | -403.180089 | -403.221774 | 31.901 | O=C1CC2(CC2)CCN1 | O=C1CC2(CCN1)CC2 | false | CC1CCCC2(CC2)C1 | O=C1CC2(CCN1)CC2 | 125.171 | 33.9107 | 0.6766 | 1 | 1 |
71,318 | 3.41426 | 1.48502 | 1.18524 | 1.8225 | 75.45 | -0.2506 | 0.0429 | 0.2935 | 1,027.3454 | 0.122952 | -400.610395 | -400.60271 | -400.601766 | -400.642333 | 30.197 | OC12CN3C1C(C#C)C23 | C#CC1C2N3CC2(O)C13 | false | CCC1C2C3CC2(C)C13 | C1C2C3CN2C13 | 121.139 | 31.5548 | -0.9531 | 2 | 1 |
98,820 | 3.12633 | 1.24635 | 0.90645 | 1.4694 | 68.76 | -0.2646 | -0.0168 | 0.2478 | 1,245.305 | 0.12362 | -475.082814 | -475.073881 | -475.072937 | -475.117462 | 30.503 | COC(=O)N1CCC1=O | COC(=O)N1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 129.115 | 28.735 | -0.0149 | 3 | 0 |
63,784 | 3.52626 | 1.26832 | 1.17942 | 3.5713 | 76.93 | -0.2353 | 0.02 | 0.2552 | 1,126.2697 | 0.158916 | -419.181102 | -419.172635 | -419.171691 | -419.213785 | 32.969 | CC1(C)NC2C1OC2=N | CC1(C)NC2C(=N)OC21 | false | CC1CC2C1CC2(C)C | N=C1OC2CNC12 | 126.159 | 33.6024 | 0.11287 | 3 | 2 |
74,545 | 3.33402 | 1.49243 | 1.34711 | 0.7149 | 78.67 | -0.2226 | 0.0018 | 0.2244 | 1,019.8327 | 0.147431 | -401.791481 | -401.784094 | -401.78315 | -401.822922 | 29.949 | CC1=CC23COC2C1N3 | CC1=CC23COC2C1N3 | true | CC1CC23CCC2C1C3 | C1=CC23COC2C1N3 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
11,736 | 5.35519 | 1.32305 | 1.21052 | 1.6723 | 62.33 | -0.247 | -0.0259 | 0.2211 | 976.1805 | 0.118769 | -399.765735 | -399.758328 | -399.757384 | -399.797847 | 27.299 | OCC12CC(=O)C1N2 | O=C1CC2(CO)NC12 | false | CCC12CC(C)C1C2 | O=C1CC2NC12 | 113.116 | 26.3645 | -1.3379 | 3 | 2 |
121,688 | 6.37363 | 0.5589 | 0.5204 | 4.503 | 82.52 | -0.2502 | -0.0185 | 0.2317 | 2,113.8155 | 0.181805 | -420.45229 | -420.441822 | -420.440877 | -420.489006 | 36.617 | CCCCC(=N)NC=O | CCCCC(=N)NC=O | true | CCCCC(C)CCC | 128.175 | 36.4514 | 0.89987 | 2 | 2 | |
93,539 | 3.2138 | 1.25158 | 0.98566 | 3.0649 | 74.78 | -0.2589 | -0.0219 | 0.237 | 1,203.2329 | 0.148115 | -439.129246 | -439.120865 | -439.119921 | -439.162686 | 31.215 | CC1CCC(=O)OC=N1 | CC1CCC(=O)OC=N1 | true | CC1CCCC(C)CC1 | O=C1CCCN=CO1 | 127.143 | 33.28 | 0.7402 | 3 | 0 |
46,364 | 3.36461 | 1.13123 | 0.89889 | 1.6673 | 68.95 | -0.252 | -0.0396 | 0.2123 | 1,254.65 | 0.134854 | -458.925709 | -458.917353 | -458.916409 | -458.960304 | 29.298 | O=C1COC1C1COC1 | O=C1COC1C1COC1 | true | CC1CCC1C1CCC1 | O=C1COC1C1COC1 | 128.127 | 29.056 | -0.3993 | 3 | 0 |
60,343 | 2.99518 | 0.72615 | 0.68548 | 0.1523 | 85.66 | -0.2602 | 0.065 | 0.3252 | 1,812.5688 | 0.224757 | -426.640108 | -426.62824 | -426.627296 | -426.677292 | 43.989 | CC(O)CCC(C)(C)O | CC(O)CCC(C)(C)O | true | CC(C)CCC(C)(C)C | 132.203 | 37.2126 | 0.9183 | 2 | 2 | |
117,399 | 6.621 | 0.58654 | 0.54428 | 1.6097 | 81.42 | -0.2456 | 0.0036 | 0.2491 | 2,054.5419 | 0.15751 | -456.398833 | -456.388395 | -456.387451 | -456.43564 | 35.571 | CCOC(=O)NC=NC | CCOC(=O)NC=NC | true | CCCCC(C)CCC | 130.147 | 34.5737 | 0.3906 | 3 | 1 | |
6,101 | 4.57689 | 1.17016 | 1.07701 | 2.3375 | 65.21 | -0.261 | 0.0048 | 0.2657 | 1,163.7816 | 0.151276 | -422.120103 | -422.110653 | -422.109709 | -422.155047 | 33.04 | CC(O)COC(C)=O | CC(=O)OCC(C)O | false | CC(C)CCC(C)C | 118.132 | 28.3138 | -0.0697 | 3 | 1 | |
8,754 | 4.29669 | 1.43522 | 1.08321 | 4.3991 | 68.64 | -0.2547 | -0.056 | 0.1987 | 1,018.001 | 0.105637 | -378.711633 | -378.703139 | -378.702195 | -378.745478 | 29.453 | CN(C=O)C(=N)C#C | C#CC(=N)N(C)C=O | false | CCC(C)C(C)CC | 110.116 | 30.3867 | -0.31493 | 2 | 1 | |
47,306 | 3.26095 | 1.3061 | 1.02166 | 2.9376 | 61.77 | -0.2811 | -0.0185 | 0.2626 | 1,104.258 | 0.113318 | -494.961855 | -494.954164 | -494.953219 | -494.995025 | 27.928 | O=C1CCC(=O)OCO1 | O=C1CCC(=O)OCO1 | true | CC1CCCC(C)CC1 | O=C1CCC(=O)OCO1 | 130.099 | 26.285 | -0.1759 | 4 | 0 |
80,655 | 2.50596 | 1.80125 | 1.30598 | 3.0818 | 79.51 | -0.2485 | 0.0251 | 0.2736 | 1,036.6393 | 0.17326 | -403.159715 | -403.152038 | -403.151094 | -403.191737 | 31.063 | CC1C2CC(C2)OC1=N | CC1C(=N)OC2CC1C2 | false | CC1CC2CC(C2)C1C | N=C1CC2CC(C2)O1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
104,040 | 3.1191 | 1.20394 | 1.14819 | 2.5183 | 77.55 | -0.2468 | 0.0846 | 0.3314 | 1,188.9498 | 0.181737 | -424.209579 | -424.200724 | -424.19978 | -424.243169 | 34.191 | COC1(C)CC2OC2C1 | COC1(C)CC2OC2C1 | true | CCC1(C)CC2CC2C1 | C1CC2OC2C1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
39,073 | 2.37953 | 2.17918 | 1.57671 | 2.1776 | 76.19 | -0.2346 | 0.0033 | 0.2379 | 906.3307 | 0.151464 | -401.964728 | -401.957997 | -401.957053 | -401.995582 | 27.573 | C1C2CN=COC1C=C2 | C1=CC2CC1CN=CO2 | false | C1CCC2CCC(C1)C2 | C1=CC2CC1CN=CO2 | 123.155 | 35.479 | 0.9896 | 2 | 0 |
45,975 | 3.04638 | 1.63896 | 1.17958 | 1.8434 | 62.62 | -0.2688 | -0.0355 | 0.2333 | 977.7673 | 0.101855 | -473.846013 | -473.838857 | -473.837913 | -473.878035 | 26.476 | O=C1COC(=O)C2CN12 | O=C1OCC(=O)N2CC12 | false | CC1CCC(C)C2CC12 | O=C1OCC(=O)N2CC12 | 127.099 | 26.46 | -1.246 | 3 | 0 |
31,370 | 3.79247 | 1.15574 | 0.89088 | 8.1063 | 76.65 | -0.2084 | -0.0056 | 0.2028 | 1,247.7654 | 0.125199 | -437.930942 | -437.922674 | -437.92173 | -437.965055 | 30.33 | COC1=CC(=O)C=CN1 | COc1cc(=O)cc[nH]1 | false | CCC1CCCC(C)C1 | O=c1cc[nH]cc1 | 125.127 | 33.6147 | 0.3835 | 2 | 1 |
39,299 | 2.62086 | 2.07063 | 1.82224 | 2.3706 | 72.87 | -0.2303 | 0.0809 | 0.3113 | 867.9235 | 0.163651 | -423.014129 | -423.007871 | -423.006927 | -423.044428 | 26.748 | C1C2OCC3COC2C13 | C1OC2CC3C1COC23 | false | C1CC2CCC3C1CC23 | C1OC2CC3C1COC23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
60,197 | 3.22181 | 0.7583 | 0.66311 | 3.4092 | 88.21 | -0.2439 | -0.0155 | 0.2284 | 1,756.1118 | 0.203573 | -388.29993 | -388.289491 | -388.288546 | -388.336022 | 38.19 | CC(C)CC1CC1C=O | CC(C)CC1CC1C=O | true | CCC1CC1CC(C)C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
114,185 | 2.91304 | 1.16418 | 0.93987 | 1.3316 | 78.37 | -0.2457 | -0.0278 | 0.2179 | 1,311.9567 | 0.157017 | -423.017131 | -423.008005 | -423.007061 | -423.051463 | 33.505 | CCC1OC2(CC2)C1=O | CCC1OC2(CC2)C1=O | true | CCC1CC2(CC2)C1C | O=C1COC12CC2 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
82,974 | 2.48556 | 1.88563 | 1.56754 | 1.652 | 80.34 | -0.2384 | 0.0747 | 0.3131 | 977.8674 | 0.18525 | -387.079324 | -387.071897 | -387.070953 | -387.111148 | 30.213 | CC1C2CCC3OC1C23 | CC1C2CCC3OC1C32 | false | CC1C2CCC3CC1C32 | C1CC2OC3CC1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
57,822 | 3.97847 | 0.71162 | 0.6345 | 3.9382 | 85.77 | -0.2854 | -0.1031 | 0.1824 | 1,709.4289 | 0.121647 | -400.754424 | -400.744524 | -400.74358 | -400.790397 | 33.93 | CC(C)C(=O)C#CC#N | CC(C)C(=O)C#CC#N | true | CCCCC(C)C(C)C | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
99,446 | 3.35682 | 0.72598 | 0.61411 | 4.3334 | 82.67 | -0.2808 | -0.0498 | 0.2311 | 1,687.1306 | 0.098804 | -399.489432 | -399.480029 | -399.479084 | -399.524438 | 32.867 | OCC(C#C)C#CC#N | C#CC(C#CC#N)CO | false | CCCCC(CC)CC | 119.123 | 32.7978 | -0.24492 | 2 | 1 | |
86,123 | 1.99713 | 1.67228 | 1.06953 | 0.2851 | 93.05 | -0.2249 | 0.0278 | 0.2527 | 1,242.0729 | 0.20642 | -351.174665 | -351.16528 | -351.164336 | -351.208779 | 36.2 | CC1CC(C)=CCC=C1 | CC1=CCC=CC(C)C1 | false | CC1CCCCC(C)C1 | C1=CCCC=CC1 | 122.211 | 41.295 | 2.9188 | 0 | 0 |
96,751 | 3.99814 | 0.80265 | 0.674 | 1.3781 | 76.62 | -0.2478 | -0.0772 | 0.1706 | 1,590.9628 | 0.119753 | -437.845183 | -437.835118 | -437.834173 | -437.881383 | 34.188 | CN=C(OCC#C)C=O | C#CCOC(C=O)=NC | false | CCCCC(CC)CC | 125.127 | 34.208 | -0.1366 | 3 | 0 | |
74,110 | 2.48281 | 1.66983 | 1.10454 | 5.4245 | 78.43 | -0.2214 | -0.0257 | 0.1957 | 1,080.9338 | 0.13801 | -418.017347 | -418.009642 | -418.008698 | -418.049311 | 30.436 | NC1=CC(=O)C2CN2C1 | NC1=CC(=O)C2CN2C1 | true | CC1CC(C)C2CC2C1 | O=C1C=CCN2CC12 | 124.143 | 32.6384 | -0.9041 | 3 | 1 |
35,802 | 2.8768 | 1.39505 | 1.09891 | 0.7997 | 87.24 | -0.253 | 0.0583 | 0.3112 | 1,166.9875 | 0.184185 | -349.929816 | -349.921629 | -349.920685 | -349.962536 | 32.755 | C#CC1CCC2CCC12 | C#CC1CCC2CCC12 | true | CCC1CCC2CCC12 | C1CC2CCC2C1 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
26,098 | 3.04364 | 1.17476 | 1.04231 | 1.8448 | 88.19 | -0.2 | 0.0507 | 0.2507 | 1,273.9297 | 0.194213 | -367.2608 | -367.251305 | -367.250361 | -367.294738 | 37.121 | CC(C)(C)C1=CNC=C1 | CC(C)(C)c1cc[nH]c1 | false | CC(C)(C)C1CCCC1 | c1cc[nH]c1 | 123.199 | 39.4927 | 2.3122 | 0 | 1 |
123,530 | 4.04636 | 1.78594 | 1.23906 | 3.866 | 79.06 | -0.2273 | -0.056 | 0.1714 | 922.8954 | 0.105877 | -395.765837 | -395.760088 | -395.759144 | -395.795828 | 23.415 | C1=NN2N=CC=CC2=C1 | c1cnn2nccc2c1 | false | C1CCC2CCCC2C1 | c1cnn2nccc2c1 | 119.127 | 32.987 | 0.7293 | 3 | 0 |
20,822 | 3.25676 | 1.78883 | 1.25869 | 1.7545 | 70.59 | -0.1983 | 0.0365 | 0.2348 | 979.7626 | 0.14419 | -360.070495 | -360.062351 | -360.061407 | -360.103066 | 30.105 | CCC1=CNN=C1N | CCc1c[nH]nc1N | false | CCC1CCCC1C | c1cn[nH]c1 | 111.148 | 32.3781 | 0.5543 | 2 | 2 |
22,890 | 2.27885 | 1.59378 | 1.01991 | 1.9225 | 78.77 | -0.2199 | -0.0325 | 0.1874 | 1,172.1984 | 0.148155 | -435.252609 | -435.243582 | -435.242637 | -435.286713 | 34.023 | CC1CN=C(N)C1=NO | CC1CN=C(N)C1=NO | true | CCC1C(C)CCC1C | N=C1C=NCC1 | 127.147 | 34.8749 | -0.1765 | 4 | 2 |
33,992 | 3.28142 | 1.32154 | 1.11338 | 0.8038 | 87.29 | -0.2346 | 0.0239 | 0.2586 | 1,141.2866 | 0.160032 | -348.72803 | -348.719959 | -348.719015 | -348.760298 | 32.307 | C#CC12CC1CC=CC2 | C#CC12CC=CCC1C2 | false | CCC12CCCCC1C2 | C1=CCC2CC2C1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
38,910 | 3.47736 | 1.4999 | 1.1834 | 1.7654 | 81.09 | -0.2309 | 0.0108 | 0.2417 | 1,064.1831 | 0.162149 | -385.888598 | -385.881678 | -385.880733 | -385.91984 | 28.401 | C1CC2CC3OC3C2=C1 | C1=C2C(CC1)CC1OC21 | false | C1CC2CC3CC3C2C1 | C1=C2C(CC1)CC1OC21 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
40,157 | 3.75863 | 1.18611 | 1.0868 | 2.0311 | 79.03 | -0.2346 | 0.0757 | 0.3103 | 1,187.6258 | 0.171893 | -403.107984 | -403.09991 | -403.098965 | -403.141432 | 31.761 | C1CC11CC2(CN2)CO1 | C1NC12COC1(CC1)C2 | false | C1CC12CCC1(CC1)C2 | C1NC12COC1(CC1)C2 | 125.171 | 33.2677 | 0.2813 | 2 | 1 |
106,781 | 1.95671 | 1.71252 | 1.17023 | 1.6507 | 79.61 | -0.216 | 0.0758 | 0.2919 | 1,165.9727 | 0.180267 | -424.182312 | -424.17261 | -424.171666 | -424.216518 | 36.552 | COC12CC1(O)CC2C | COC12CC1(O)CC2C | true | CCC12CC1(C)CC2C | C1CC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
127,723 | 3.30321 | 1.3956 | 0.99314 | 1.8498 | 82.07 | -0.2257 | -0.0609 | 0.1648 | 1,176.8161 | 0.136499 | -414.181969 | -414.173584 | -414.172639 | -414.214883 | 31.153 | CN1N=NC(C)=CC1=N | Cc1cc(=N)n(C)nn1 | false | CC1CCC(C)C(C)C1 | N=c1ccnn[nH]1 | 124.147 | 31.5947 | -0.39701 | 4 | 1 |
17,255 | 4.31468 | 1.87312 | 1.83891 | 1.0006 | 67.31 | -0.2367 | 0.0717 | 0.3084 | 795.3858 | 0.144666 | -363.807478 | -363.80129 | -363.800346 | -363.837553 | 25.383 | C1NC11CC2CC1O2 | C1C2CC3(CN3)C1O2 | false | C1C2CC1C1(CC1)C2 | C1C2CC3(CN3)C1O2 | 111.144 | 28.6287 | -0.1104 | 2 | 1 |
31,637 | 3.28076 | 1.06442 | 0.85734 | 3.4979 | 87.61 | -0.2033 | 0.0377 | 0.241 | 1,436.9546 | 0.182393 | -383.329287 | -383.319199 | -383.318255 | -383.365199 | 35.717 | CCC1=CN(C)C(C)=N1 | CCc1cn(C)c(C)n1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 124.187 | 37.323 | 1.29092 | 2 | 0 |
14,354 | 4.22065 | 2.17507 | 1.89546 | 0.2096 | 76.92 | -0.234 | 0.015 | 0.249 | 774.2691 | 0.15695 | -310.599969 | -310.594193 | -310.593249 | -310.629334 | 25.164 | C1C2CC11C=CCC21 | C1=CC23CC(C2)C3C1 | false | C1CC2C3CC2(C1)C3 | C1=CC23CC(C2)C3C1 | 106.168 | 32.404 | 1.9725 | 0 | 0 |
33,504 | 2.68624 | 1.21232 | 0.98813 | 3.5937 | 77.03 | -0.2622 | 0.0167 | 0.2789 | 1,249.5524 | 0.146214 | -401.917789 | -401.909006 | -401.908061 | -401.952067 | 32.638 | N#CC1(CC1)OC1CC1 | N#CC1(OC2CC2)CC1 | false | CCC1(CC2CC2)CC1 | C1CC1OC1CC1 | 123.155 | 31.685 | 1.22158 | 2 | 0 |
58,954 | 2.5704 | 1.28169 | 1.06189 | 2.0952 | 78.17 | -0.2318 | 0.0602 | 0.292 | 1,236.9595 | 0.180567 | -424.181487 | -424.171766 | -424.170822 | -424.216083 | 36.169 | CC(O)C12COC1C2C | CC(O)C12COC1C2C | true | CC(C)C12CCC1C2C | C1OC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
94,918 | 2.1549 | 1.71048 | 1.41029 | 2.1449 | 77.08 | -0.2259 | 0.034 | 0.2599 | 1,018.8267 | 0.147713 | -401.885732 | -401.877403 | -401.876459 | -401.918428 | 32.28 | OC1CCN2C(C#C)C12 | C#CC1C2C(O)CCN12 | false | CCC1C2CCC(C)C12 | C1CC2CN2C1 | 123.155 | 33.7388 | -0.563 | 2 | 1 |
93,131 | 2.78066 | 1.24807 | 1.05093 | 3.5087 | 76.87 | -0.2398 | -0.0196 | 0.2202 | 1,188.8719 | 0.159516 | -423.04815 | -423.03951 | -423.038566 | -423.08191 | 32.465 | OC1CC=CCC1C=O | O=CC1CC=CCC1O | false | CCC1CCCCC1C | C1=CCCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
117,084 | 2.7827 | 0.97906 | 0.87199 | 1.8864 | 82.88 | -0.2596 | 0.0203 | 0.2799 | 1,503.5934 | 0.202055 | -425.481987 | -425.470567 | -425.469623 | -425.52001 | 40.657 | CCOC(=O)C(C)(C)C | CCOC(=O)C(C)(C)C | true | CCCC(C)C(C)(C)C | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
96,889 | 3.73012 | 0.87432 | 0.74482 | 1.9441 | 81.59 | -0.2492 | 0.0282 | 0.2774 | 1,521.043 | 0.145318 | -401.912124 | -401.90258 | -401.901636 | -401.947448 | 33.925 | CN=C1CC(CC#C)O1 | C#CCC1CC(=NC)O1 | false | CCCC1CC(CC)C1 | N=C1CCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
39,692 | 5.30338 | 0.78384 | 0.77245 | 2.2174 | 85.03 | -0.2423 | 0.0276 | 0.27 | 1,568.3632 | 0.171847 | -403.133337 | -403.12481 | -403.123866 | -403.168012 | 31.439 | C1CC(C1)N=C1CCO1 | C1CC(N=C2CCO2)C1 | false | C1CC(CC2CCC2)C1 | C1CC(N=C2CCO2)C1 | 125.171 | 35.643 | 1.3577 | 2 | 0 |
99,992 | 2.62779 | 1.14263 | 0.98503 | 1.0819 | 87.79 | -0.2513 | 0.0552 | 0.3065 | 1,342.6478 | 0.200924 | -388.256861 | -388.245403 | -388.244459 | -388.292922 | 42.329 | COC(C)(C)C(C)C#C | C#CC(C)C(C)(C)OC | false | CCC(C)C(C)(C)CC | 126.199 | 39.085 | 1.6807 | 1 | 0 | |
86,758 | 2.97235 | 1.18161 | 0.94255 | 4.9311 | 79.16 | -0.2598 | -0.0057 | 0.2542 | 1,270.6046 | 0.146606 | -401.974887 | -401.965829 | -401.964885 | -402.008927 | 32.982 | CC1OC(C=C1C)C#N | CC1=CC(C#N)OC1C | false | CCC1CC(C)C(C)C1 | C1=CCOC1 | 123.155 | 33.705 | 1.24358 | 2 | 0 |
96,299 | 2.20909 | 1.48745 | 1.01806 | 3.0453 | 82.93 | -0.2151 | -0.0183 | 0.1968 | 1,249.5467 | 0.195441 | -404.359435 | -404.350294 | -404.34935 | -404.393562 | 34.353 | CN1CCCCC(=O)C1 | CN1CCCCC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CCCCNC1 | 127.187 | 36.355 | 0.6712 | 2 | 0 |
57,906 | 3.1332 | 1.08138 | 0.91166 | 4.5746 | 79.33 | -0.2312 | 0.0162 | 0.2474 | 1,345.7623 | 0.16982 | -440.298274 | -440.288408 | -440.287464 | -440.333788 | 35.506 | CN(C)C(=O)C1CC1O | CN(C)C(=O)C1CC1O | true | CC(C)C(C)C1CC1C | C1CC1 | 129.159 | 32.8078 | -0.5446 | 2 | 1 |
99,810 | 1.84124 | 1.50763 | 1.29606 | 2.8091 | 74.15 | -0.2427 | 0.0154 | 0.2581 | 1,121.5061 | 0.145222 | -439.08539 | -439.075336 | -439.074392 | -439.120096 | 37.402 | CC(CO)(C#C)C(N)=O | C#CC(C)(CO)C(N)=O | false | CCC(C)(CC)C(C)C | 127.143 | 33.2202 | -0.8965 | 2 | 2 | |
108,208 | 3.14144 | 1.45893 | 1.33616 | 3.8285 | 70.01 | -0.2514 | 0.0806 | 0.332 | 1,029.8155 | 0.161106 | -460.166745 | -460.159105 | -460.158161 | -460.198774 | 30.301 | OCC12CC(CO1)CO2 | OCC12CC(CO1)CO2 | true | CCC12CCC(CC1)C2 | C1OC2CC1CO2 | 130.143 | 29.8278 | -0.2583 | 3 | 1 |
69,108 | 2.59663 | 1.60071 | 1.21839 | 2.6109 | 69.72 | -0.264 | 0.0133 | 0.2773 | 1,020.854 | 0.124321 | -437.883845 | -437.875702 | -437.874758 | -437.916567 | 30.412 | OC12CC1(COC2)C#N | N#CC12COCC1(O)C2 | false | CCC12CCCC1(C)C2 | C1OCC2CC12 | 125.127 | 28.4318 | -0.33862 | 3 | 1 |
115,286 | 2.64108 | 1.25211 | 1.09145 | 0.6172 | 81.8 | -0.2548 | 0.0814 | 0.3362 | 1,268.4239 | 0.204514 | -425.448296 | -425.43833 | -425.437386 | -425.482895 | 37.465 | COC1CCC(C)(C)O1 | COC1CCC(C)(C)O1 | true | CCC1CCC(C)(C)C1 | C1CCOC1 | 130.187 | 35.195 | 1.5479 | 2 | 0 |
44,555 | 3.587 | 1.56162 | 1.49589 | 6.2789 | 63.8 | -0.249 | 0.06 | 0.309 | 900.0868 | 0.115562 | -453.940685 | -453.934266 | -453.933321 | -453.971513 | 25.752 | O=C1NC2C3NC3C2O1 | O=C1NC2C3NC3C2O1 | true | CC1CC2C(C1)C1CC21 | O=C1NC2C3NC3C2O1 | 126.115 | 27.9044 | -1.1826 | 3 | 2 |
107,739 | 3.49732 | 1.41768 | 1.17492 | 2.179 | 82.78 | -0.2031 | -0.0266 | 0.1765 | 1,079.1134 | 0.159379 | -385.779516 | -385.771664 | -385.77072 | -385.811709 | 31.053 | OCC12CC3=CCC1C23 | OCC12CC3=CCC1C32 | false | CCC12CC3CCC1C32 | C1=C2CC3C(C1)C23 | 122.167 | 33.8158 | 0.9449 | 1 | 1 |
67,278 | 3.09336 | 1.87138 | 1.71187 | 1.704 | 77.35 | -0.2357 | 0.0589 | 0.2945 | 898.6113 | 0.161136 | -385.821769 | -385.815172 | -385.814228 | -385.852257 | 28.11 | CC12C3OC1C1CC3C21 | CC12C3OC1C1CC3C12 | false | CC12C3CC1C1CC3C12 | C1C2C3OC4C1C2C34 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
51,371 | 4.02572 | 1.09973 | 1.03797 | 3.9419 | 73.9 | -0.2331 | 0.0194 | 0.2526 | 1,173.6492 | 0.136695 | -417.925152 | -417.917494 | -417.91655 | -417.958053 | 29.272 | O=CNC1C2C3CN3C12 | O=CNC1C2C3CN3C12 | true | CCCC1C2C3CC3C12 | C1C2C1N1CC21 | 124.143 | 30.7597 | -1.2028 | 2 | 1 |
20,972 | 4.72123 | 1.61693 | 1.23647 | 4.2686 | 64.38 | -0.2125 | -0.0313 | 0.1813 | 943.0334 | 0.118383 | -395.942722 | -395.935057 | -395.934113 | -395.974971 | 27.208 | CN(C)C1=CON=N1 | CN(C)c1conn1 | false | CC(C)C1CCCC1 | c1conn1 | 113.12 | 28.625 | 0.1356 | 4 | 0 |
49,181 | 3.9657 | 1.25049 | 1.0495 | 4.0896 | 73.36 | -0.2488 | -0.0646 | 0.1842 | 1,118.2336 | 0.125254 | -437.889291 | -437.881796 | -437.880852 | -437.921595 | 28.065 | O=CC1=NC2CC2CO1 | O=CC1=NC2CC2CO1 | true | CCC1CCC2CC2C1 | C1=NC2CC2CO1 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
119,813 | 5.75815 | 0.83125 | 0.73638 | 3.5681 | 76.88 | -0.2247 | 0.0175 | 0.2422 | 1,534.7805 | 0.148167 | -435.301957 | -435.292914 | -435.29197 | -435.336592 | 32.48 | CCOC1=NCC(=N)N1 | CCOC1=NCC(=N)N1 | true | CCCC1CCC(C)C1 | N=C1CN=CN1 | 127.147 | 34.7904 | -0.04063 | 3 | 2 |
49,903 | 3.74332 | 1.0511 | 0.90464 | 4.9911 | 77.43 | -0.2501 | -0.028 | 0.2221 | 1,263.931 | 0.1115 | -416.787419 | -416.778743 | -416.777799 | -416.821406 | 30.785 | N=CN1CC(C#C)C1=O | C#CC1CN(C=N)C1=O | false | CCC1CC(CC)C1C | O=C1CCN1 | 122.127 | 32.8197 | -0.31493 | 2 | 1 |
29,953 | 3.40611 | 1.45491 | 1.02593 | 3.9798 | 71.85 | -0.2297 | -0.0412 | 0.1885 | 1,093.1305 | 0.115719 | -450.186693 | -450.179129 | -450.178185 | -450.218836 | 28.348 | CN1C=NC(O)=NC1=N | Cn1cnc(O)nc1=N | false | CC1CCC(C)C(C)C1 | N=c1ncnc[nH]1 | 126.119 | 28.5225 | -0.99983 | 5 | 2 |
6,002 | 2.46476 | 1.75394 | 1.63197 | 2.6775 | 67.08 | -0.2452 | -0.026 | 0.2192 | 924.0109 | 0.125155 | -383.722836 | -383.713194 | -383.71225 | -383.757008 | 34.343 | CC(=O)C(C)(O)C#C | C#CC(C)(O)C(C)=O | false | CCC(C)(C)C(C)C | 112.128 | 30.1378 | -0.0404 | 2 | 1 | |
94,014 | 3.1721 | 1.08103 | 1.01859 | 3.0557 | 79.23 | -0.2389 | -0.0299 | 0.209 | 1,258.7029 | 0.158738 | -423.043425 | -423.034723 | -423.033779 | -423.077225 | 32.338 | CC1OCC(C=O)C=C1 | CC1C=CC(C=O)CO1 | false | CCC1CCC(C)CC1 | C1=CCOCC1 | 126.155 | 34.108 | 0.7764 | 2 | 0 |
122,980 | 2.78522 | 0.73323 | 0.66128 | 2.8018 | 80.36 | -0.2516 | 0.0805 | 0.3322 | 1,830.1571 | 0.202553 | -462.539166 | -462.527748 | -462.526803 | -462.57769 | 39.498 | COCCOC(C)CO | COCCOC(C)CO | true | CCCCCC(C)CC | 134.175 | 34.3758 | 0.0302 | 3 | 1 | |
83,064 | 2.90129 | 1.52772 | 1.27596 | 4.3822 | 66.93 | -0.2499 | -0.0191 | 0.2308 | 978.9324 | 0.102319 | -432.857974 | -432.85046 | -432.849516 | -432.889924 | 28.165 | NC1C2OC=NC12C#N | N#CC12N=COC1C2N | false | CCC12CCCC1C2C | C1=NC2CC2O1 | 123.115 | 29.6844 | -0.98322 | 4 | 1 |
19,672 | 4.77516 | 1.84527 | 1.7255 | 1.8508 | 69.73 | -0.2399 | 0.0282 | 0.2681 | 787.6804 | 0.119499 | -325.417605 | -325.411308 | -325.410363 | -325.447806 | 25.232 | C#CC1C2CC3C2N13 | C#CC1C2CC3C2N13 | true | CCC1C2CC3C1C23 | C1C2CN3C1C23 | 105.14 | 30.143 | 0.0745 | 1 | 0 |
67,314 | 3.18231 | 1.43956 | 1.2033 | 3.1179 | 72.95 | -0.253 | 0.0217 | 0.2747 | 1,032.2652 | 0.123687 | -400.6727 | -400.665194 | -400.66425 | -400.704675 | 28.821 | CC12C3OC1C3C2C#N | CC12C(C#N)C3C1OC32 | false | CCC1C2C3CC2C13C | C1C2C3OC2C13 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
58,418 | 1.91432 | 1.30917 | 1.16903 | 1.3424 | 88.72 | -0.2403 | 0.0699 | 0.3103 | 1,313.7728 | 0.225742 | -389.489381 | -389.477953 | -389.477009 | -389.524981 | 42.79 | CC(C)C1(O)C(C)C1C | CC(C)C1(O)C(C)C1C | true | CC(C)C1(C)C(C)C1C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
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 |
92,032 | 2.83702 | 1.59671 | 1.2129 | 1.3964 | 77.86 | -0.2193 | 0.072 | 0.2913 | 1,061.704 | 0.173203 | -403.105651 | -403.098032 | -403.097087 | -403.13728 | 31.405 | OC1CC2CN2C2CC12 | OC1CC2CN2C2CC12 | true | CC1CC2CC2C2CC12 | C1CC2CN2C2CC12 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
51,467 | 3.12923 | 1.22 | 1.14388 | 4.3421 | 73.82 | -0.2451 | 0.0204 | 0.2656 | 1,145.4023 | 0.148512 | -439.060622 | -439.052492 | -439.051548 | -439.09415 | 29.753 | N=COC1C2COCC12 | N=COC1C2COCC21 | false | CCCC1C2CCCC12 | C1OCC2CC12 | 127.143 | 31.4557 | 0.25487 | 3 | 1 |
97,836 | 4.28584 | 0.68038 | 0.61867 | 3.4655 | 71.67 | -0.2608 | -0.002 | 0.2588 | 1,726.9668 | 0.111131 | -457.741249 | -457.732134 | -457.731189 | -457.77751 | 30.797 | OCC#CC1COC1=O | O=C1OCC1C#CCO | false | CCCCC1CCC1C | O=C1CCO1 | 126.111 | 29.3108 | -0.8449 | 3 | 1 |
126,451 | 4.56358 | 1.04181 | 0.85709 | 3.6602 | 81.41 | -0.2361 | -0.0689 | 0.1673 | 1,330.0127 | 0.135831 | -418.000933 | -417.992614 | -417.99167 | -418.034239 | 30.98 | CCC1=NOC(=N)C=C1 | CCc1ccc(=N)on1 | false | CCC1CCC(C)CC1 | N=c1cccno1 | 124.143 | 31.7357 | 0.71647 | 3 | 1 |
86,378 | 2.61025 | 1.46308 | 1.10996 | 1.0755 | 69.99 | -0.2551 | 0.0708 | 0.326 | 1,129.7584 | 0.158474 | -460.157619 | -460.148759 | -460.147815 | -460.190933 | 34.001 | CC12OC1C(O)CC2O | CC12OC1C(O)CC2O | true | CC1CC(C)C2(C)CC12 | C1CC2OC2C1 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
103,728 | 2.0324 | 1.47769 | 1.02844 | 3.3472 | 73.25 | -0.2378 | -0.0142 | 0.2235 | 1,204.3798 | 0.155851 | -460.151762 | -460.141645 | -460.140701 | -460.186519 | 37.053 | CC1(CC1(O)CO)C=O | CC1(C=O)CC1(O)CO | false | CCC1(C)CC1(C)CC | C1CC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
119,963 | 2.89085 | 0.76677 | 0.716 | 0.8313 | 82.7 | -0.254 | 0.0733 | 0.3273 | 1,688.415 | 0.203848 | -425.399459 | -425.388299 | -425.387355 | -425.436589 | 39.56 | CC1C(CO)C1CCO | CC1C(CO)C1CCO | true | CCCC1C(C)C1CC | C1CC1 | 130.187 | 34.9326 | 0.2432 | 2 | 2 |
33,916 | 4.11426 | 1.31079 | 1.18522 | 5.2746 | 70.89 | -0.2388 | -0.0078 | 0.231 | 1,028.6889 | 0.113453 | -416.732348 | -416.725318 | -416.724374 | -416.763827 | 27.325 | N#CC12OC1C1CNC21 | N#CC12OC1C1CNC12 | false | CCC12CC1C1CCC12 | C1NC2C1C1OC21 | 122.127 | 28.4977 | -0.75082 | 3 | 1 |
71,600 | 2.09063 | 1.97934 | 1.67719 | 1.4454 | 78.49 | -0.2364 | 0.0747 | 0.3111 | 969.8835 | 0.171845 | -403.10144 | -403.093426 | -403.092482 | -403.133325 | 32.288 | CC12CCC3N1CC23O | CC12CCC3N1CC32O | false | CC12CCC3C1CC32C | C1CC2C3CN2C13 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
34,764 | 2.11839 | 1.79394 | 1.19389 | 1.2059 | 83.05 | -0.2399 | 0.0399 | 0.2798 | 1,068.596 | 0.134406 | -347.451707 | -347.443347 | -347.442403 | -347.484453 | 32.565 | C#CC1C2CC(C#C)C12 | C#CC1CC2C(C#C)C12 | false | CCC1CC2C(CC)C12 | C1CC2CC12 | 116.163 | 36.243 | 1.1349 | 0 | 0 |
117,029 | 4.37973 | 0.78337 | 0.66996 | 1.667 | 69.84 | -0.2556 | -0.1041 | 0.1515 | 1,574.0214 | 0.107982 | -457.739608 | -457.729562 | -457.728618 | -457.776104 | 33.897 | OCCC(=O)C(=O)C#C | C#CC(=O)C(=O)CCO | false | CCCC(C)C(C)CC | 126.111 | 30.5498 | -0.8598 | 3 | 1 | |
3,769 | 4.04827 | 3.40886 | 1.87903 | 5.3839 | 55.99 | -0.2197 | 0.017 | 0.2368 | 646.0584 | 0.103569 | -336.811099 | -336.80446 | -336.803515 | -336.841556 | 23.554 | CN1N=NC=C1N | Cn1nncc1N | false | CC1CCCC1C | c1c[nH]nn1 | 98.109 | 25.4154 | -0.6027 | 4 | 1 |
108,553 | 3.22037 | 1.3814 | 1.20772 | 1.6885 | 81.02 | -0.2346 | 0.0872 | 0.3218 | 1,126.6699 | 0.183994 | -387.0677 | -387.059763 | -387.058819 | -387.100042 | 31.665 | CCC12COC3CC1C23 | CCC12COC3CC1C32 | false | CCC12CCC3CC1C32 | C1OC2CC3C1C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
70,990 | 3.30722 | 1.63016 | 1.47496 | 0.6112 | 73.47 | -0.2416 | -0.016 | 0.2257 | 946.8728 | 0.133968 | -421.668531 | -421.661194 | -421.660249 | -421.699681 | 30.051 | CC12OC3(COC13)C=C2 | CC12C=CC3(COC13)O2 | false | CC12CCC3(CCC13)C2 | C1=CC23COC2C1O3 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
42,445 | 2.94506 | 0.95935 | 0.81437 | 2.9306 | 67.06 | -0.2722 | -0.009 | 0.2632 | 1,373.8152 | 0.112116 | -453.957948 | -453.949189 | -453.948245 | -453.992945 | 30.298 | O=C(NCC#N)C1CO1 | N#CCNC(=O)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 126.115 | 28.3627 | -0.97502 | 3 | 1 |
112,626 | 2.71421 | 1.04857 | 0.90959 | 2.3378 | 82.63 | -0.2443 | 0.0704 | 0.3147 | 1,416.5167 | 0.203655 | -425.404391 | -425.394026 | -425.393082 | -425.439605 | 38.551 | COC1CC(C)(CO)C1 | COC1CC(C)(CO)C1 | true | CCC1CC(C)(CC)C1 | C1CCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
66,134 | 2.35523 | 1.63491 | 1.43394 | 1.6077 | 71.98 | -0.2277 | -0.0301 | 0.1977 | 1,006.8407 | 0.146531 | -439.070948 | -439.062517 | -439.061573 | -439.103988 | 31.772 | CC1(NCC2OC12)C=O | CC1(C=O)NCC2OC21 | false | CCC1(C)CCC2CC21 | C1NCC2OC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
1,279 | 7.77081 | 1.15858 | 1.03409 | 2.0071 | 61.83 | -0.265 | 0.02 | 0.285 | 1,145.5681 | 0.146096 | -346.903261 | -346.894413 | -346.893469 | -346.937865 | 29.339 | CCCOC(C)=O | CCCOC(C)=O | true | CCCCC(C)C | 102.133 | 26.924 | 0.9595 | 2 | 0 | |
37,729 | 3.22968 | 2.05388 | 1.67328 | 0.5173 | 69.06 | -0.2325 | 0.0819 | 0.3144 | 832.4722 | 0.139746 | -421.775806 | -421.769988 | -421.769044 | -421.80588 | 24.823 | C1OC2C3C2C2OC3C12 | C1OC2C3C4OC(C14)C23 | false | C1CC2C3C4CC(C14)C23 | C1OC2C3C4OC(C14)C23 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
77,154 | 3.23466 | 1.01252 | 0.81943 | 2.8934 | 83.67 | -0.2338 | -0.0136 | 0.2202 | 1,429.5649 | 0.181169 | -387.092083 | -387.082766 | -387.081822 | -387.126715 | 34.768 | CC1C(CC1=O)C1CC1 | CC1C(=O)CC1C1CC1 | false | CC1CC(C2CC2)C1C | O=C1CC(C2CC2)C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
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