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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
116,914 | 4.03686 | 0.58457 | 0.53744 | 1.6183 | 90.1 | -0.2281 | 0.0549 | 0.2829 | 2,080.7938 | 0.180695 | -387.051914 | -387.041248 | -387.040303 | -387.089544 | 37.558 | CC1CC1C#CCCO | CC1CC1C#CCCO | true | CCCCCC1CC1C | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
39,587 | 3.26007 | 1.45102 | 1.0646 | 0.1215 | 89.83 | -0.2216 | 0.0273 | 0.2489 | 1,164.3302 | 0.18612 | -349.989988 | -349.982579 | -349.981635 | -350.021582 | 30.579 | C1C=CC2CCCC=C12 | C1=CC2CCCC=C2C1 | false | C1CCC2CCCC2C1 | C1=CC2CCCC=C2C1 | 120.195 | 39.181 | 2.6728 | 0 | 0 |
112,319 | 2.98585 | 1.22155 | 0.94904 | 4.3139 | 71.93 | -0.2311 | -0.0154 | 0.2157 | 1,220.288 | 0.148332 | -439.080298 | -439.071993 | -439.071049 | -439.113498 | 31.336 | OCC1CC(=O)C2NC12 | O=C1CC(CO)C2NC12 | false | CCC1CC(C)C2CC12 | O=C1CCC2NC12 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
17,159 | 4.44356 | 2.01322 | 1.63487 | 3.7216 | 55.62 | -0.2789 | -0.0274 | 0.2515 | 735.715 | 0.070986 | -397.27804 | -397.272235 | -397.271291 | -397.308041 | 22.013 | N#CC12OC3C1OC23 | N#CC12OC3C1OC32 | false | CCC12CC3C1CC32 | O1C2C3OC2C13 | 109.084 | 21.878 | -0.57142 | 3 | 0 |
78,125 | 2.81316 | 1.35631 | 1.11345 | 5.8105 | 71.49 | -0.2691 | -0.0538 | 0.2153 | 1,100.5214 | 0.11172 | -416.782528 | -416.774445 | -416.773501 | -416.815404 | 29.579 | CC1C2N1C(C#N)C2=O | CC1C2C(=O)C(C#N)N12 | false | CCC1C(C)C2C(C)C12 | O=C1CN2CC12 | 122.127 | 29.497 | -0.46602 | 3 | 0 |
94,780 | 3.83805 | 1.13804 | 0.99938 | 1.2254 | 69.11 | -0.2628 | -0.0414 | 0.2214 | 1,175.4612 | 0.135322 | -458.964621 | -458.956456 | -458.955511 | -458.997533 | 30.693 | OC1CCC2(OC12)C=O | O=CC12CCC(O)C1O2 | false | CCC12CCC(C)C1C2 | C1CC2OC2C1 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
57,511 | 2.57379 | 1.16931 | 0.98263 | 4.4978 | 73.39 | -0.2838 | -0.0854 | 0.1983 | 1,259.5792 | 0.143788 | -439.111512 | -439.101307 | -439.100363 | -439.146895 | 36.664 | CC(C)(O)CC(=O)C#N | CC(C)(O)CC(=O)C#N | true | CCC(C)CC(C)(C)C | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
127,174 | 4.31327 | 1.06089 | 0.88698 | 1.4288 | 74.02 | -0.2283 | -0.0061 | 0.2222 | 1,251.7644 | 0.125947 | -434.105026 | -434.096697 | -434.095753 | -434.139004 | 29.673 | CN(C=O)C1=CC=NN1 | CN(C=O)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 125.131 | 33.0547 | 0.0023 | 2 | 1 |
81,481 | 3.05738 | 1.51687 | 1.41576 | 1.7271 | 80.91 | -0.2427 | 0.0857 | 0.3283 | 1,037.1621 | 0.185604 | -387.05784 | -387.050658 | -387.049714 | -387.089017 | 30.047 | CC1C2CC1C1OCC21 | CC1C2CC1C1OCC21 | true | CC1C2CC1C1CCC21 | C1C2CC1C1OCC21 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
104,771 | 2.64445 | 1.18257 | 0.94045 | 2.6257 | 73.42 | -0.2634 | -0.0476 | 0.2158 | 1,279.9297 | 0.156109 | -460.14545 | -460.135442 | -460.134498 | -460.181193 | 35.375 | CCC1(CO)OC1C=O | CCC1(CO)OC1C=O | true | CCC1CC1(CC)CC | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
66,836 | 2.66671 | 1.89827 | 1.42612 | 1.9857 | 78.08 | -0.2376 | 0.0843 | 0.3219 | 980.2712 | 0.158978 | -385.817622 | -385.809975 | -385.80903 | -385.84928 | 30.628 | CC12C3C4OC1C4C23C | CC12C3OC4C3C1(C)C42 | false | CC12C3CC4C3C1(C)C42 | O1C2C3C1C1C2C31 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
22,767 | 2.5148 | 1.26562 | 0.94151 | 0.8966 | 74.67 | -0.2545 | -0.0122 | 0.2423 | 1,228.0084 | 0.121514 | -437.786699 | -437.777583 | -437.776638 | -437.820683 | 33.807 | ON=C1C(O)CC1C#C | C#CC1CC(O)C1=NO | false | CCC1CC(C)C1CC | N=C1CCC1 | 125.127 | 32.1683 | -0.1694 | 3 | 2 |
54,179 | 2.70971 | 1.64481 | 1.19215 | 2.474 | 68.08 | -0.259 | 0.0038 | 0.2628 | 1,045.5031 | 0.136531 | -455.166131 | -455.157874 | -455.156929 | -455.19867 | 31.418 | CC1(CN1C=[NH2+])C([O-])=O | CC1(C(=O)[O-])CN1C=[NH2+] | false | CCC1CC1(C)C(C)C | C1CN1 | 128.131 | 28.1074 | -3.402 | 2 | 1 |
35,803 | 3.01934 | 1.42479 | 1.12562 | 2.2604 | 80.56 | -0.2426 | 0.0555 | 0.2981 | 1,116.8189 | 0.160416 | -385.852966 | -385.845057 | -385.844113 | -385.885426 | 30.98 | C#CC1CCC2COC12 | C#CC1CCC2COC12 | true | CCC1CCC2CCC12 | C1CC2COC2C1 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
9,421 | 3.76117 | 0.83774 | 0.71955 | 1.0314 | 83.09 | -0.2475 | 0.0865 | 0.334 | 1,682.3476 | 0.22094 | -351.411601 | -351.400711 | -351.399767 | -351.448161 | 38.209 | CCCCC(C)OC | CCCCC(C)OC | true | CCCCC(C)CC | 116.204 | 35.996 | 2.2115 | 1 | 0 | |
48,566 | 3.69861 | 1.52674 | 1.25668 | 3.6694 | 74.18 | -0.2433 | -0.0293 | 0.214 | 981.493 | 0.125202 | -400.708231 | -400.701406 | -400.700462 | -400.739431 | 27.148 | O=CC12C=CC3CN1C23 | O=CC12C=CC3CN1C32 | false | CCC12CCC3CC1C32 | C1=CC2C3C1CN23 | 121.139 | 31.919 | -0.1921 | 2 | 0 |
113,069 | 2.05007 | 1.11603 | 0.89434 | 2.6069 | 81.7 | -0.2574 | 0.0732 | 0.3306 | 1,427.9637 | 0.204534 | -425.401731 | -425.391225 | -425.390281 | -425.4373 | 38.601 | CC1C(CO)CC1CO | CC1C(CO)CC1CO | true | CCC1CC(CC)C1C | C1CCC1 | 130.187 | 34.9326 | 0.2432 | 2 | 2 |
44,759 | 2.69619 | 1.67287 | 1.2351 | 5.9119 | 73.68 | -0.2584 | -0.0294 | 0.2291 | 1,004.7419 | 0.126044 | -400.773 | -400.765825 | -400.76488 | -400.804634 | 28.084 | O=C1CC2CC1(C2)C#N | N#CC12CC(CC1=O)C2 | false | CCC12CC(CC1C)C2 | O=C1CC2CC1C2 | 121.139 | 30.394 | 0.87918 | 2 | 0 |
64,185 | 2.08662 | 1.53304 | 1.38275 | 2.963 | 78.18 | -0.2478 | -0.0268 | 0.221 | 1,103.733 | 0.179164 | -424.231814 | -424.22183 | -424.220886 | -424.265958 | 37.828 | CC1(C)CCC1(O)C=O | CC1(C)CCC1(O)C=O | true | CCC1(C)CCC1(C)C | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
21,575 | 5.48076 | 1.31172 | 1.0898 | 2.6936 | 61.18 | -0.2142 | 0.0135 | 0.2277 | 1,030.8763 | 0.107472 | -415.846631 | -415.838945 | -415.838001 | -415.878909 | 27.837 | NC1=CC(CO)=NO1 | Nc1cc(CO)no1 | false | CCC1CCC(C)C1 | c1cnoc1 | 114.104 | 26.8382 | -0.2509 | 4 | 2 |
117,645 | 1.95068 | 1.42964 | 1.19659 | 4.2744 | 70.68 | -0.246 | 0.0183 | 0.2643 | 1,181.858 | 0.169956 | -477.456139 | -477.446175 | -477.44523 | -477.491097 | 36.548 | C[NH2+]CC(C)(O)C([O-])=O | C[NH2+]CC(C)(O)C(=O)[O-] | false | CCCC(C)(C)C(C)C | 133.147 | 28.3472 | -3.3195 | 3 | 2 | |
80,078 | 2.47569 | 1.92968 | 1.5714 | 3.2037 | 76.23 | -0.2137 | 0.0093 | 0.2229 | 925.1999 | 0.151015 | -401.917382 | -401.910586 | -401.909642 | -401.948238 | 28.627 | OC1C2C=CC3NC3C12 | OC1C2C=CC3NC3C12 | true | CC1C2CCC3CC3C12 | C1=CC2NC2C2CC12 | 123.155 | 32.8385 | -0.4965 | 2 | 2 |
56,158 | 3.46277 | 0.74734 | 0.69638 | 2.5686 | 86.6 | -0.2412 | -0.0072 | 0.234 | 1,739.3162 | 0.202681 | -388.310318 | -388.299577 | -388.298633 | -388.347415 | 38.868 | CC(=O)CCC1(C)CC1 | CC(=O)CCC1(C)CC1 | true | CC(C)CCC1(C)CC1 | C1CC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
119,870 | 3.4468 | 0.98241 | 0.81434 | 3.5692 | 71.72 | -0.2629 | -0.0418 | 0.2211 | 1,376.9392 | 0.136162 | -459.009422 | -459.000786 | -458.999841 | -459.043594 | 30.983 | OCCC1=CCOC1=O | O=C1OCC=C1CCO | false | CCCC1CCCC1C | O=C1C=CCO1 | 128.127 | 30.7448 | -0.148 | 3 | 1 |
79,892 | 3.87655 | 1.34727 | 1.17238 | 1.4061 | 82.22 | -0.2348 | 0.0952 | 0.33 | 1,123.7548 | 0.185271 | -387.050029 | -387.042613 | -387.041668 | -387.081455 | 30.557 | CC1C2C3CCOC2C13 | CC1C2C3CCOC2C13 | true | CC1C2C3CCCC2C13 | C1CC2C3CC2C3O1 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
93,970 | 2.76206 | 1.23743 | 0.91083 | 3.872 | 82.4 | -0.2428 | -0.0593 | 0.1835 | 1,290.1962 | 0.157341 | -423.056312 | -423.046857 | -423.045913 | -423.09091 | 33.777 | CC1OCC(C=O)=C1C | CC1=C(C=O)COC1C | false | CCC1CCC(C)C1C | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
7,128 | 7.3267 | 0.86374 | 0.7801 | 3.2126 | 63.72 | -0.2534 | -0.0215 | 0.2318 | 1,375.3176 | 0.130034 | -417.084339 | -417.075441 | -417.074497 | -417.118679 | 30.476 | OCCC(=N)NC=O | N=C(CCO)NC=O | false | CCCC(C)CCC | 116.12 | 28.6292 | -0.90793 | 3 | 3 | |
36,239 | 4.30183 | 1.1464 | 1.07501 | 2.1359 | 80.31 | -0.2259 | 0.054 | 0.2799 | 1,156.3377 | 0.147769 | -364.693549 | -364.685891 | -364.684946 | -364.726127 | 30.277 | C#CCC1C2C3CN1C23 | C#CCC1C2C3CN1C32 | false | CCCC1C2CC3C1C23 | C1C2C3CN1C23 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
49,304 | 3.37522 | 1.1811 | 0.90056 | 3.1741 | 81.07 | -0.238 | -0.0648 | 0.1732 | 1,246.2188 | 0.136345 | -421.839287 | -421.83127 | -421.830326 | -421.872891 | 29.643 | O=CC1=CCOCC=C1 | O=CC1=CCOCC=C1 | true | CCC1CCCCCC1 | C1=CCOCC=C1 | 124.139 | 34.106 | 0.6981 | 2 | 0 |
59,015 | 3.65145 | 1.08597 | 0.86566 | 2.8899 | 70.23 | -0.2448 | -0.0158 | 0.229 | 1,298.4311 | 0.135914 | -455.199732 | -455.191009 | -455.190065 | -455.23353 | 32.178 | CC(O)C1=NCC(=O)N1 | CC(O)C1=NCC(=O)N1 | true | CC1CCC(C(C)C)C1 | O=C1CN=CN1 | 128.131 | 32.1255 | -1.1045 | 3 | 2 |
50,054 | 3.47866 | 0.80527 | 0.69517 | 2.9036 | 87.4 | -0.25 | -0.0374 | 0.2125 | 1,544.8301 | 0.098595 | -399.480716 | -399.471941 | -399.470997 | -399.515055 | 31.062 | O=CN1CC1C#CC#C | C#CC#CC1CN1C=O | false | CCCCC1CC1CC | C1CN1 | 119.123 | 33.167 | -0.5364 | 1 | 0 |
28,463 | 3.04566 | 1.40418 | 0.97309 | 1.1098 | 83.87 | -0.2142 | -0.0187 | 0.1955 | 1,206.5809 | 0.148863 | -398.215228 | -398.206491 | -398.205546 | -398.248281 | 32.978 | CC1=CN=C(N)N=C1C | Cc1cnc(N)nc1C | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 123.159 | 35.9184 | 0.67564 | 3 | 1 |
40,753 | 3.68747 | 1.138 | 1.00737 | 1.6889 | 74.98 | -0.2441 | 0.0704 | 0.3145 | 1,211.4089 | 0.159908 | -422.959204 | -422.951376 | -422.950432 | -422.992626 | 29.592 | C1OC1C1CC2OCC12 | C1OC1C1CC2OCC21 | false | C1CC2C1CC2C1CC1 | C1OC1C1CC2OCC21 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
60,424 | 4.25774 | 0.60222 | 0.55132 | 1.9737 | 83.9 | -0.2645 | 0.0203 | 0.2847 | 2,081.8696 | 0.202449 | -425.479961 | -425.468449 | -425.467505 | -425.518729 | 39.667 | CC(C)CCOC(C)=O | CC(=O)OCCC(C)C | false | CC(C)CCCC(C)C | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
27,151 | 2.88512 | 1.33464 | 0.98951 | 0.6314 | 84.58 | -0.1982 | 0.0256 | 0.2238 | 1,233.2265 | 0.159739 | -385.915388 | -385.906864 | -385.90592 | -385.949204 | 31.915 | CC1=C(OC=C1)C1CC1 | Cc1ccoc1C1CC1 | false | CC1CCCC1C1CC1 | c1coc(C2CC2)c1 | 122.167 | 35.42 | 2.46542 | 1 | 0 |
78,648 | 2.92501 | 1.51924 | 1.16044 | 3.6248 | 72.59 | -0.2309 | 0.0059 | 0.2368 | 1,069.8104 | 0.134739 | -421.790412 | -421.78239 | -421.781446 | -421.822593 | 31.078 | CC1C2C3C1C(=O)C23O | CC1C2C(=O)C3(O)C1C23 | false | CC1C2C(C)C3(C)C1C23 | O=C1C2CC3C1C23 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
65,010 | 1.82394 | 1.68326 | 1.00867 | 2.3302 | 81.77 | -0.2479 | -0.0313 | 0.2166 | 1,215.409 | 0.155623 | -385.852169 | -385.842304 | -385.841359 | -385.887371 | 36.129 | CC1(CC1)C(C=O)C#C | C#CC(C=O)C1(C)CC1 | false | CCC(CC)C1(C)CC1 | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
91,163 | 2.72109 | 1.6158 | 1.51721 | 2.812 | 72.12 | -0.2423 | -0.0048 | 0.2375 | 947.9651 | 0.137474 | -421.84343 | -421.836108 | -421.835164 | -421.874998 | 29.142 | OC1CC2C=CC1C2=O | O=C1C2C=CC1C(O)C2 | false | CC1CC2CCC1C2C | O=C1C2C=CC1CC2 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
87,440 | 4.25106 | 1.26941 | 1.15502 | 1.1543 | 84.64 | -0.2204 | 0.0964 | 0.3168 | 1,133.6232 | 0.171296 | -365.897315 | -365.889761 | -365.888816 | -365.929079 | 30.567 | CN1CC11C2C3CC2C13 | CN1CC12C1C3CC1C32 | false | CC1CC12C1C3CC1C32 | C1C2C3C1C2C31CN1 | 121.183 | 33.938 | 0.5663 | 1 | 0 |
90,943 | 2.83831 | 1.71408 | 1.54582 | 1.3646 | 79.78 | -0.2207 | 0.0811 | 0.3017 | 985.0867 | 0.186296 | -387.102388 | -387.095192 | -387.094247 | -387.133752 | 30.048 | CC1CC2C3CC1OC23 | CC1CC2C3CC1OC23 | true | CC1CC2C3CC1CC23 | C1CC2C3CC1OC23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
50,210 | 3.9375 | 1.30711 | 1.17764 | 3.7027 | 71.13 | -0.2382 | -0.0208 | 0.2174 | 1,049.6588 | 0.136912 | -421.796619 | -421.789571 | -421.788627 | -421.828573 | 27.496 | O=CC1CC2C3OC1C23 | O=CC1CC2C3OC1C23 | true | CCC1CC2C3CC1C23 | C1CC2C3OC1C23 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
96,580 | 2.04442 | 1.35614 | 0.95943 | 0.1311 | 95.24 | -0.2853 | 0.0813 | 0.3666 | 1,399.0678 | 0.255444 | -353.577508 | -353.568065 | -353.567121 | -353.611032 | 38.099 | CC1CCCCCCC1 | CC1CCCCCCC1 | true | CC1CCCCCCC1 | C1CCCCCCC1 | 126.243 | 41.483 | 3.3668 | 0 | 0 |
128,485 | 3.2688 | 1.27027 | 0.93084 | 3.3332 | 76.85 | -0.2105 | 0.007 | 0.2176 | 1,260.6993 | 0.146985 | -435.26663 | -435.257085 | -435.256141 | -435.301421 | 32.938 | COC1=C(C)N(C)N=N1 | COc1nnn(C)c1C | false | CCC1CCC(C)C1C | c1c[nH]nn1 | 127.147 | 32.292 | 0.13212 | 4 | 0 |
89,121 | 4.1462 | 0.68566 | 0.62744 | 3.901 | 81.19 | -0.2277 | 0.0297 | 0.2574 | 1,787.0004 | 0.181833 | -420.397959 | -420.387811 | -420.386867 | -420.435103 | 35.811 | CN1CC1CCNC=O | CN1CC1CCNC=O | true | CCCCCC1CC1C | C1CN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
133,511 | 3.07332 | 1.10147 | 1.02137 | 2.9478 | 56.05 | -0.2755 | -0.0499 | 0.2256 | 1,164.7346 | 0.096288 | -568.192926 | -568.184484 | -568.18354 | -568.227788 | 29.594 | FC(F)(F)C(=O)C1CC1 | O=C(C1CC1)C(F)(F)F | false | CC(C1CC1)C(C)(C)C | C1CC1 | 138.088 | 23.786 | 1.5278 | 1 | 0 |
4,132 | 4.00606 | 1.20241 | 1.1415 | 1.2258 | 72.86 | -0.2303 | 0.0098 | 0.2401 | 1,120.3946 | 0.152324 | -381.060489 | -381.05156 | -381.050616 | -381.094008 | 32.667 | CC1NC1C(C)=NO | CC(=NO)C1NC1C | false | CCC(C)C1CC1C | C1CN1 | 114.148 | 31.2812 | 0.1968 | 3 | 2 |
39,480 | 2.29705 | 1.73684 | 1.20539 | 1.1495 | 84.35 | -0.2229 | 0.015 | 0.2379 | 1,104.4995 | 0.185232 | -387.064412 | -387.05644 | -387.055496 | -387.096744 | 31.927 | C1C2COCCC=CC12 | C1=CC2CC2COCC1 | false | C1CCCC2CC2CC1 | C1=CC2CC2COCC1 | 124.183 | 36.173 | 1.599 | 1 | 0 |
26,050 | 3.27618 | 1.14955 | 1.05399 | 1.576 | 73.65 | -0.2272 | -0.0007 | 0.2265 | 1,167.3643 | 0.111682 | -420.606546 | -420.598236 | -420.597292 | -420.640097 | 30.615 | OC(C#C)C1=CC=CO1 | C#CC(O)c1ccco1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 122.123 | 32.5008 | 0.9462 | 2 | 1 |
10,840 | 4.3159 | 1.4952 | 1.20005 | 2.9239 | 72.47 | -0.2242 | -0.0122 | 0.212 | 1,025.0312 | 0.166703 | -365.086728 | -365.078945 | -365.078001 | -365.118765 | 29.544 | CN1CCC(=O)CC1 | CN1CCC(=O)CC1 | true | CC1CCC(C)CC1 | O=C1CCNCC1 | 113.16 | 31.738 | 0.2811 | 2 | 0 |
66,166 | 3.90429 | 0.86036 | 0.82839 | 1.8428 | 75.38 | -0.2388 | -0.0276 | 0.2112 | 1,432.7406 | 0.168748 | -440.254504 | -440.244828 | -440.243884 | -440.290119 | 34.687 | CC1(COC1)NCC=O | CC1(NCC=O)COC1 | false | CCCCC1(C)CCC1 | C1COC1 | 129.159 | 33.2907 | -0.4362 | 3 | 1 |
128,169 | 2.59215 | 1.35476 | 0.92619 | 4.6477 | 71.47 | -0.2053 | -0.0147 | 0.1906 | 1,243.5421 | 0.122297 | -471.162609 | -471.153175 | -471.152231 | -471.19791 | 32.146 | CNC1=C(OC)N=NO1 | CNc1onnc1OC | false | CCC1CCCC1CC | c1conn1 | 129.119 | 30.3967 | 0.1199 | 5 | 1 |
60,298 | 5.70469 | 0.52248 | 0.49545 | 1.6732 | 95.98 | -0.2422 | -0.0208 | 0.2214 | 2,203.2356 | 0.154936 | -385.830537 | -385.819843 | -385.818899 | -385.86737 | 37.817 | CC(C)OCC#CC#C | C#CC#CCOC(C)C | false | CCCCCCC(C)C | 122.167 | 37.697 | 1.048 | 1 | 0 | |
103,672 | 3.85863 | 0.8756 | 0.83177 | 5.1885 | 80.27 | -0.2737 | 0.0315 | 0.3051 | 1,445.9048 | 0.169903 | -403.161413 | -403.151885 | -403.150941 | -403.195738 | 35.693 | CCC1(O)CC(C1)C#N | CCC1(O)CC(C#N)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
34,445 | 3.02631 | 1.78027 | 1.29593 | 5.7467 | 73.19 | -0.2433 | 0.02 | 0.2633 | 952.5505 | 0.127631 | -396.864446 | -396.857768 | -396.856824 | -396.895411 | 26.846 | N#CC12NCC3C1NC23 | N#CC12NCC3C1NC32 | false | CCC12CCC3C1CC32 | C1NC2C3NC2C13 | 121.143 | 30.5484 | -1.17782 | 3 | 2 |
69,213 | 2.68717 | 1.6243 | 1.17179 | 2.0371 | 69.43 | -0.2515 | -0.0437 | 0.2079 | 1,038.2305 | 0.122912 | -437.915201 | -437.907052 | -437.906108 | -437.948292 | 30.274 | CC12CN1C(=O)CC2=O | CC12CN1C(=O)CC2=O | true | CC1CC(C)C2(C)CC12 | O=C1CC(=O)N2CC12 | 125.127 | 29.742 | -0.4399 | 2 | 0 |
59,419 | 3.11565 | 0.93232 | 0.88578 | 2.9539 | 73.83 | -0.256 | -0.0357 | 0.2203 | 1,399.9118 | 0.154641 | -460.155014 | -460.144581 | -460.143637 | -460.191138 | 36.772 | CC(O)C1OC1(C)C=O | CC(O)C1OC1(C)C=O | true | CCC1(C)CC1C(C)C | C1CO1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
86,456 | 1.78989 | 1.64796 | 0.9088 | 3.111 | 83.68 | -0.2177 | -0.0121 | 0.2056 | 1,333.0462 | 0.194188 | -404.37512 | -404.365835 | -404.364891 | -404.408961 | 35.312 | CC1CN(C)CC(=O)C1 | CC1CC(=O)CN(C)C1 | false | CC1CC(C)CC(C)C1 | O=C1CCCNC1 | 127.187 | 36.285 | 0.5271 | 2 | 0 |
15,866 | 2.51669 | 2.04563 | 1.2579 | 4.2706 | 73.13 | -0.2368 | 0.0153 | 0.2521 | 996.7713 | 0.153448 | -343.977958 | -343.969496 | -343.968552 | -344.010756 | 30.68 | CC1CN(C)C1C#N | CC1CN(C)C1C#N | true | CCC1C(C)CC1C | C1CNC1 | 110.16 | 31.195 | 0.46008 | 2 | 0 |
49,624 | 3.35348 | 1.22748 | 1.06786 | 3.452 | 74.19 | -0.2353 | -0.0203 | 0.215 | 1,146.7105 | 0.134339 | -421.768311 | -421.760428 | -421.759484 | -421.800971 | 30.122 | O=CC1C2OC3(CC3)C12 | O=CC1C2OC3(CC3)C12 | true | CCC1C2CC3(CC3)C12 | C1C2OC3(CC3)C12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
70,508 | 2.83933 | 1.61996 | 1.17326 | 5.6045 | 75.38 | -0.2119 | -0.0395 | 0.1724 | 1,024.2502 | 0.124342 | -437.891754 | -437.883885 | -437.882941 | -437.923879 | 30.4 | OC12CC1NC=C2C=O | O=CC1=CNC2CC12O | false | CCC1CCC2CC12C | C1=CC2CC2N1 | 125.127 | 30.6375 | -0.8242 | 3 | 2 |
1,610 | 3.86878 | 2.22582 | 1.58242 | 0.9633 | 51.49 | -0.2681 | -0.1102 | 0.1579 | 756.6399 | 0.098581 | -381.606362 | -381.598596 | -381.597651 | -381.638553 | 26.482 | CC(O)C(=O)C=O | CC(O)C(=O)C=O | true | CCC(C)C(C)C | 102.089 | 22.7518 | -0.8648 | 3 | 1 | |
75,727 | 2.25976 | 1.72006 | 1.35228 | 2.616 | 61.36 | -0.242 | -0.0488 | 0.1932 | 973.9134 | 0.109944 | -494.855191 | -494.846674 | -494.84573 | -494.888444 | 30.83 | OC1C(=O)C2OCC12O | O=C1C(O)C2(O)COC12 | false | CC1C(C)C2(C)CCC12 | O=C1CC2COC12 | 130.099 | 25.7036 | -1.9401 | 4 | 2 |
61,539 | 2.97797 | 1.00459 | 0.83218 | 2.839 | 79.72 | -0.2454 | -0.0278 | 0.2177 | 1,436.6655 | 0.178172 | -424.217476 | -424.207123 | -424.206179 | -424.253654 | 37.49 | CC(OC1(C)CC1)C=O | CC(C=O)OC1(C)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
55,749 | 4.02606 | 1.07699 | 0.98671 | 3.366 | 76.92 | -0.2414 | 0.0548 | 0.2962 | 1,247.0086 | 0.160959 | -419.200416 | -419.192106 | -419.191162 | -419.233808 | 32.375 | NC(=O)NC12CC(C1)C2 | NC(=O)NC12CC(C1)C2 | true | CC(C)CC12CC(C1)C2 | C1C2CC1C2 | 126.159 | 32.7911 | 0.2072 | 1 | 2 |
112,951 | 4.76277 | 0.837 | 0.73984 | 3.0273 | 74.31 | -0.2338 | 0.0541 | 0.2878 | 1,523.3478 | 0.158989 | -456.354068 | -456.344514 | -456.34357 | -456.389273 | 34.075 | COC1CN(C1)C(N)=O | COC1CN(C(N)=O)C1 | false | CCC1CC(C(C)C)C1 | C1CNC1 | 130.147 | 31.9534 | -0.6043 | 2 | 1 |
10,278 | 2.65509 | 1.69087 | 1.09139 | 1.6031 | 61.86 | -0.2705 | -0.0421 | 0.2284 | 1,041.8644 | 0.116114 | -399.825893 | -399.816797 | -399.815853 | -399.860683 | 30.85 | CC(=O)C(CO)C#N | CC(=O)C(C#N)CO | false | CCC(CC)C(C)C | 113.116 | 26.8698 | -0.29252 | 3 | 1 | |
29,530 | 3.04476 | 1.57968 | 1.06137 | 0.9755 | 75.54 | -0.1809 | 0.0343 | 0.2152 | 1,097.2043 | 0.139441 | -418.01212 | -418.004464 | -418.00352 | -418.044151 | 29.695 | NC1=COC2=C1NCC2 | Nc1coc2c1NCC2 | false | CC1CCC2CCCC12 | c1cc2c(o1)CCN2 | 124.143 | 35.3141 | 0.8298 | 3 | 2 |
13,358 | 7.71003 | 0.99983 | 0.89999 | 1.1069 | 75.32 | -0.236 | -0.0186 | 0.2174 | 1,275.402 | 0.118753 | -362.655752 | -362.647501 | -362.646557 | -362.691356 | 27.366 | CC#CC1=NCCO1 | CC#CC1=NCCO1 | true | CCCC1CCCC1 | C1=NCCO1 | 109.128 | 31.704 | 0.4384 | 2 | 0 |
102,456 | 2.10801 | 1.274 | 0.89437 | 1.7372 | 70.97 | -0.229 | -0.0874 | 0.1416 | 1,305.1582 | 0.144175 | -476.212 | -476.201306 | -476.200362 | -476.250102 | 35.953 | CNC(CO)C(=O)C=O | CNC(CO)C(=O)C=O | true | CCC(C)C(CC)CC | 131.131 | 31.0045 | -1.6653 | 4 | 2 | |
97,758 | 4.60653 | 0.64184 | 0.62386 | 3.9445 | 77.78 | -0.2616 | 0.0087 | 0.2703 | 1,782.6976 | 0.122784 | -437.839664 | -437.830431 | -437.829486 | -437.875627 | 31.992 | OCC#CC1CC(=N)O1 | N=C1CC(C#CCO)O1 | false | CCCCC1CC(C)C1 | N=C1CCO1 | 125.127 | 32.0785 | -0.25173 | 3 | 2 |
37,621 | 2.97743 | 2.37816 | 2.10026 | 0.3758 | 69.39 | -0.2316 | -0.0027 | 0.2289 | 751.0761 | 0.128496 | -400.704419 | -400.699114 | -400.69817 | -400.733679 | 23.735 | O1C2C3C4C1C=CC2N34 | C1=CC2C3OC1C1C3N21 | false | C1CC2C3CC1C1C2C31 | C1=CC2C3OC1C1C3N21 | 121.139 | 31.004 | -0.2414 | 2 | 0 |
23,506 | 4.67536 | 1.28103 | 1.13239 | 2.2249 | 80.24 | -0.2092 | -0.064 | 0.1452 | 1,046.6063 | 0.113198 | -416.661517 | -416.654704 | -416.65376 | -416.692597 | 27.187 | ON=C1C=C2CC3C1N23 | ON=C1C=C2CC3C1N23 | true | CCC1CC2CC3C1C23 | N=C1C=C2CC3C1N23 | 122.127 | 31.3365 | 0.1706 | 3 | 1 |
35,719 | 2.34081 | 1.39497 | 0.97056 | 2.9171 | 76.5 | -0.2661 | 0.0197 | 0.2858 | 1,223.8456 | 0.147977 | -401.927396 | -401.918868 | -401.917924 | -401.961683 | 30.897 | N#CC1COC1C1CC1 | N#CC1COC1C1CC1 | true | CCC1CCC1C1CC1 | C1CC(C2CC2)O1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
19,572 | 3.98133 | 2.07709 | 1.90413 | 2.7857 | 64.05 | -0.2364 | 0.0794 | 0.3158 | 760.1324 | 0.131957 | -383.68517 | -383.679055 | -383.678111 | -383.715152 | 24.664 | C1OC11C2CC1OC2 | C1OC2CC1C21CO1 | false | C1CC2CC1C21CC1 | C1OC2CC1C21CO1 | 112.128 | 26.53 | 0.1741 | 2 | 0 |
47,146 | 3.38838 | 1.33048 | 1.03949 | 4.1348 | 76.91 | -0.2518 | -0.0355 | 0.2163 | 1,146.391 | 0.137297 | -421.867301 | -421.859686 | -421.858742 | -421.89972 | 29.014 | O=C1OCC=C1C1CC1 | O=C1OCC=C1C1CC1 | true | CC1CCCC1C1CC1 | O=C1OCC=C1C1CC1 | 124.139 | 31.766 | 0.8796 | 2 | 0 |
64,098 | 3.29025 | 1.24106 | 1.14507 | 5.8474 | 71.56 | -0.2779 | 0.0394 | 0.3172 | 1,144.8929 | 0.158818 | -460.216736 | -460.207856 | -460.206912 | -460.250256 | 33.036 | CC1(C)COC(=O)OC1 | CC1(C)COC(=O)OC1 | true | CC1CCC(C)(C)CC1 | O=C1OCCCO1 | 130.143 | 31.081 | 1.1794 | 3 | 0 |
123,156 | 7.38925 | 0.42965 | 0.42093 | 1.0392 | 95.13 | -0.2292 | 0.0893 | 0.3185 | 2,698.4441 | 0.239634 | -369.592984 | -369.581894 | -369.58095 | -369.630589 | 39.717 | CCCCCCN1CC1 | CCCCCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 127.231 | 40.582 | 1.8823 | 1 | 0 |
41,769 | 2.46321 | 1.86564 | 1.39074 | 1.4736 | 80.54 | -0.2336 | -0.0033 | 0.2303 | 995.6186 | 0.1619 | -385.868038 | -385.860604 | -385.859659 | -385.899909 | 29.467 | C1OC2C=CCC=CC12 | C1=CC2COC2C=CC1 | false | C1CCC2CCC2CC1 | C1=CC2COC2C=CC1 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
131,444 | 3.26919 | 1.55539 | 1.07313 | 2.713 | 67.79 | -0.2018 | 0.0035 | 0.2053 | 1,052.615 | 0.115531 | -453.922272 | -453.915258 | -453.914314 | -453.953733 | 27.147 | OC1=NOC2=C1NCC2 | Oc1noc2c1NCC2 | false | CC1CCC2CCCC12 | c1noc2c1NCC2 | 126.115 | 30.3615 | 0.3482 | 4 | 2 |
74,415 | 2.71956 | 1.3921 | 1.06917 | 1.883 | 84.87 | -0.229 | 0.0131 | 0.2421 | 1,227.2289 | 0.180224 | -387.107021 | -387.097595 | -387.096651 | -387.140446 | 36.201 | CC1=CC2(C)OC2(C)C1 | CC1=CC2(C)OC2(C)C1 | true | CC1CC2(C)CC2(C)C1 | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
46,840 | 2.76333 | 1.81519 | 1.47291 | 3.3653 | 71.75 | -0.224 | -0.0291 | 0.195 | 928.0648 | 0.138278 | -421.851306 | -421.844453 | -421.843508 | -421.882536 | 27.59 | O=C1CCC2OC1C=C2 | O=C1CCC2C=CC1O2 | false | CC1CCC2CCC1C2 | O=C1CCC2C=CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
92,265 | 2.24573 | 1.59673 | 1.43268 | 1.6704 | 82.85 | -0.2367 | 0.0136 | 0.2504 | 1,069.2416 | 0.183391 | -387.09752 | -387.089124 | -387.08818 | -387.130023 | 33.641 | CC12C=CCC1CC2O | CC12C=CCC1CC2O | true | CC1CC2CCCC12C | C1=CC2CCC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
25,329 | 4.12065 | 1.18794 | 0.92211 | 0.4061 | 73.27 | -0.2597 | -0.0953 | 0.1644 | 1,155.6916 | 0.090303 | -452.777925 | -452.770727 | -452.769783 | -452.810092 | 26.114 | N=C1C=C(OC=N1)C=O | N=c1cc(C=O)ocn1 | false | CCC1CCCC(C)C1 | N=c1ccocn1 | 124.099 | 27.7452 | -0.03343 | 4 | 1 |
4,660 | 6.7742 | 1.35993 | 1.13257 | 6.3308 | 59.54 | -0.2352 | -0.0187 | 0.2165 | 936.2925 | 0.074543 | -393.639005 | -393.63258 | -393.631635 | -393.669582 | 23.769 | OC1=NC(=CN1)C#N | N#Cc1c[nH]c(O)n1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 109.088 | 24.9675 | -0.01302 | 3 | 2 |
81,238 | 2.84679 | 1.52104 | 1.39595 | 1.3884 | 82.45 | -0.237 | 0.088 | 0.325 | 1,060.3017 | 0.184382 | -387.021124 | -387.0134 | -387.012455 | -387.053247 | 31.292 | CC1C2CC11OCCC21 | CC1C2CC13OCCC23 | false | CC1C2CC13CCCC23 | C1CC2C3CC2(C3)O1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
64,556 | 3.00998 | 1.49007 | 1.13125 | 0.514 | 63.94 | -0.2585 | -0.061 | 0.1975 | 1,018.8312 | 0.099444 | -473.75787 | -473.750327 | -473.749383 | -473.789936 | 28.585 | OC1(C=O)C2NC1C2=O | O=CC1(O)C2NC1C2=O | false | CCC1(C)C2CC1C2C | O=C1C2CC1N2 | 127.099 | 26.7325 | -2.1605 | 4 | 2 |
30,109 | 3.88231 | 1.15957 | 1.0086 | 2.0101 | 77.03 | -0.2189 | 0.0033 | 0.2222 | 1,196.6037 | 0.136063 | -421.83597 | -421.827995 | -421.827051 | -421.869155 | 29.728 | CC1OC1C1=CC=CO1 | CC1OC1c1ccco1 | false | CC1CC1C1CCCC1 | c1coc(C2CO2)c1 | 124.139 | 31.996 | 1.7394 | 2 | 0 |
127,597 | 2.41707 | 1.70779 | 1.008 | 1.4489 | 78.32 | -0.2065 | -0.0494 | 0.1571 | 1,120.094 | 0.125463 | -434.101208 | -434.092767 | -434.091823 | -434.134192 | 30.969 | CN1N=CC(N)=C1C=O | Cn1ncc(N)c1C=O | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 125.131 | 33.0079 | -0.1852 | 4 | 1 |
41,850 | 2.32697 | 1.95451 | 1.56762 | 1.2989 | 81.78 | -0.2376 | 0.0246 | 0.2622 | 978.7466 | 0.186867 | -387.118718 | -387.111599 | -387.110655 | -387.149808 | 30.023 | C1CC2CC=CC(C1)O2 | C1=CC2CCCC(C1)O2 | false | C1CC2CCCC(C1)C2 | C1=CC2CCCC(C1)O2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
83,124 | 2.03128 | 1.82636 | 1.47411 | 4.86 | 72.07 | -0.2363 | 0.0359 | 0.2722 | 1,005.9971 | 0.148135 | -439.116234 | -439.107645 | -439.106701 | -439.149009 | 32.552 | CC12C(O)C1CNC2=O | CC12C(=O)NCC1C2O | false | CC1CCC2C(C)C12C | O=C1NCC2CC12 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
5,954 | 3.94447 | 1.21773 | 1.18097 | 3.6955 | 75.45 | -0.245 | 0.0324 | 0.2775 | 1,140.3731 | 0.187 | -366.302619 | -366.292818 | -366.291874 | -366.336528 | 36.169 | CCC(C)(C)NC=O | CCC(C)(C)NC=O | true | CCCC(C)(C)CC | 115.176 | 33.5697 | 0.921 | 1 | 1 | |
79,861 | 2.85693 | 1.72166 | 1.25021 | 2.7227 | 67.17 | -0.2402 | 0.0604 | 0.3006 | 986.2351 | 0.136326 | -458.905084 | -458.897715 | -458.896771 | -458.936414 | 29.807 | OC1C2C3OCC2(O)C13 | OC1C2C3OCC2(O)C13 | true | CC1C2C3CCC2(C)C13 | C1OC2C3CC2C13 | 128.127 | 27.6766 | -1.2632 | 3 | 2 |
57,838 | 2.52042 | 1.09799 | 1.03685 | 2.0619 | 69.97 | -0.2449 | -0.111 | 0.1339 | 1,269.5314 | 0.130906 | -458.990577 | -458.98013 | -458.979186 | -459.027447 | 34.977 | CC(C)C(=O)C(=O)C=O | CC(C)C(=O)C(=O)C=O | true | CCC(C)C(C)C(C)C | 128.127 | 30.916 | -0.0205 | 3 | 0 | |
32,070 | 4.01552 | 1.19155 | 0.92414 | 2.386 | 62.77 | -0.2932 | -0.0954 | 0.1977 | 1,153.8211 | 0.088995 | -489.933284 | -489.925482 | -489.924538 | -489.966618 | 27.215 | OCC1=NC=NC(=O)O1 | O=c1ncnc(CO)o1 | false | CCC1CCCC(C)C1 | O=c1ncnco1 | 128.087 | 26.4908 | -1.0779 | 5 | 1 |
101 | 7.36997 | 4.78662 | 3.53123 | 1.3092 | 45.84 | -0.2518 | 0.0822 | 0.334 | 418.298 | 0.113827 | -232.32907 | -232.323327 | -232.322383 | -232.357426 | 20.702 | CC1CC1O | CC1CC1O | true | CC1CC1C | C1CC1 | 72.107 | 19.7878 | 0.3871 | 1 | 1 |
109,312 | 2.20972 | 1.5715 | 1.07729 | 1.611 | 86.12 | -0.2055 | 0.0202 | 0.2257 | 1,208.7979 | 0.181953 | -387.0855 | -387.076485 | -387.075541 | -387.119462 | 34.227 | CCC1=CCOC11CC1 | CCC1=CCOC12CC2 | false | CCC1CCCC12CC2 | C1=CC2(CC2)OC1 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
83,053 | 2.71247 | 1.51847 | 1.25456 | 3.2931 | 80.05 | -0.2274 | 0.0168 | 0.2442 | 1,054.7895 | 0.135553 | -380.83163 | -380.823219 | -380.822275 | -380.864301 | 32.295 | CC1C2NC=NC12C#C | C#CC12N=CNC1C2C | false | CCC12CCCC1C2C | C1=NC2CC2N1 | 120.155 | 36.1437 | 0.0082 | 2 | 1 |
31,294 | 2.16845 | 1.75651 | 0.98213 | 2.9029 | 74.39 | -0.2626 | -0.0507 | 0.2118 | 1,137.1714 | 0.113522 | -416.859716 | -416.851631 | -416.850687 | -416.893488 | 28.773 | CCC1=C(OC=N1)C#N | CCc1ncoc1C#N | false | CCC1CCCC1CC | c1cocn1 | 122.127 | 30.596 | 1.10868 | 3 | 0 |
47,676 | 2.21691 | 1.68519 | 1.10423 | 3.4139 | 73.67 | -0.2696 | -0.0204 | 0.2492 | 1,111.167 | 0.149083 | -439.137677 | -439.12955 | -439.128606 | -439.171014 | 30.589 | N=C1CCCCC(=O)O1 | N=C1CCCCC(=O)O1 | true | CC1CCCCC(C)C1 | N=C1CCCCC(=O)O1 | 127.143 | 32.2867 | 1.08087 | 3 | 1 |
63,295 | 1.92491 | 1.67506 | 1.11413 | 5.5693 | 70.12 | -0.265 | -0.0452 | 0.2198 | 1,108.4946 | 0.121324 | -437.906033 | -437.896994 | -437.896049 | -437.939882 | 33.162 | CC1(O)CC(=O)C1C#N | CC1(O)CC(=O)C1C#N | true | CCC1C(C)CC1(C)C | O=C1CCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
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