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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
71,017 | 3.59561 | 1.41259 | 1.27279 | 1.317 | 82.59 | -0.2503 | 0.0763 | 0.3266 | 1,064.9545 | 0.1847 | -387.04682 | -387.039443 | -387.038499 | -387.077887 | 31.772 | OC12CC3(CCC3C1)C2 | OC12CC3CCC3(C1)C2 | false | CC12CC3CCC3(C1)C2 | C1CC23CC(CC12)C3 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
130,955 | 6.51887 | 0.7219 | 0.68753 | 3.6121 | 67.61 | -0.2755 | -0.0508 | 0.2247 | 1,538.8524 | 0.112528 | -450.10965 | -450.101399 | -450.100455 | -450.144871 | 27.648 | O=CCCN1C=NN=N1 | O=CCCn1cnnn1 | false | CCCCC1CCCC1 | c1nnn[nH]1 | 126.119 | 28.498 | -0.7379 | 5 | 0 |
94,922 | 2.20453 | 1.41159 | 1.14413 | 3.6153 | 83.28 | -0.2394 | -0.017 | 0.2223 | 1,189.4592 | 0.183354 | -387.105991 | -387.09731 | -387.096365 | -387.139457 | 33.164 | CC1CCC2C(C=O)C12 | CC1CCC2C(C=O)C12 | true | CCC1C2CCC(C)C12 | C1CC2CC2C1 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
4,317 | 4.17832 | 2.04972 | 1.37513 | 4.0153 | 61.44 | -0.2344 | -0.0466 | 0.1878 | 815.3772 | 0.085843 | -410.888423 | -410.881663 | -410.880719 | -410.919513 | 24.661 | NC1=NC(=N)OC=N1 | N=c1nc(N)nco1 | false | CC1CCCC(C)C1 | N=c1ncnco1 | 112.092 | 24.5651 | -0.86873 | 5 | 2 |
133,294 | 4.07095 | 1.13922 | 0.89507 | 1.1291 | 68.22 | -0.2549 | -0.1046 | 0.1503 | 1,189.1642 | 0.08626 | -493.975444 | -493.967415 | -493.966471 | -494.009146 | 28.152 | CN=C1ON=NC(F)=C1 | CN=c1cc(F)nno1 | false | CCC1CCCC(C)C1 | N=c1ccnno1 | 129.094 | 25.743 | -0.2608 | 4 | 0 |
99,116 | 2.89205 | 1.09114 | 0.93749 | 2.0143 | 75.77 | -0.2432 | 0.0078 | 0.251 | 1,337.3949 | 0.169462 | -440.296145 | -440.28614 | -440.285196 | -440.331957 | 35.529 | COC(=O)CC1(C)CN1 | COC(=O)CC1(C)CN1 | true | CCC(C)CC1(C)CC1 | C1CN1 | 129.159 | 33.0407 | -0.0886 | 3 | 1 |
104,750 | 2.2026 | 1.29546 | 0.9583 | 3.0845 | 82.2 | -0.2362 | 0.0394 | 0.2755 | 1,296.9857 | 0.168534 | -403.084964 | -403.074684 | -403.07374 | -403.120105 | 37.669 | CCC1(CO)NC1C#C | C#CC1NC1(CC)CO | false | CCC1CC1(CC)CC | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
94,861 | 2.75551 | 1.76251 | 1.36582 | 1.715 | 82.09 | -0.2301 | 0.0789 | 0.309 | 1,027.5756 | 0.184096 | -387.024214 | -387.016656 | -387.015712 | -387.055782 | 31.363 | CC1CCC23CC(O2)C13 | CC1CCC23CC(O2)C13 | true | CC1CCC23CC(C2)C13 | C1CC2C3CC2(C1)O3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
122,648 | 2.73848 | 0.93509 | 0.87367 | 2.0553 | 75.37 | -0.2546 | 0.0629 | 0.3175 | 1,449.0973 | 0.181512 | -461.333864 | -461.324104 | -461.32316 | -461.369605 | 35.781 | OCCOC1CCC1O | OCCOC1CCC1O | true | CCCCC1CCC1C | C1CCC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
10,619 | 2.58158 | 1.72317 | 1.25965 | 3.5787 | 69.53 | -0.2795 | 0.0261 | 0.3056 | 1,013.6202 | 0.14128 | -363.863542 | -363.854782 | -363.853837 | -363.896887 | 31.487 | CC1CC1(CO)C#N | CC1CC1(C#N)CO | false | CCC1(CC)CC1C | C1CC1 | 111.144 | 28.9128 | 0.52848 | 2 | 1 |
50,386 | 4.80618 | 0.84639 | 0.74346 | 2.7662 | 78.88 | -0.2655 | -0.053 | 0.2125 | 1,431.5304 | 0.124371 | -400.789768 | -400.781445 | -400.780501 | -400.823769 | 29.691 | O=CC1CC=C(C1)C#N | N#CC1=CCC(C=O)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
116,998 | 4.3369 | 0.55243 | 0.50383 | 3.0848 | 83.12 | -0.2762 | -0.0814 | 0.1947 | 2,129.4729 | 0.13188 | -421.822027 | -421.811547 | -421.810603 | -421.859747 | 34.437 | CCCC(=O)C#CC=O | CCCC(=O)C#CC=O | true | CCCCC(C)CCC | 124.139 | 33.755 | 0.5579 | 2 | 0 | |
88,673 | 2.882 | 1.08165 | 0.98456 | 3.0486 | 83.73 | -0.222 | 0.0782 | 0.3002 | 1,337.2969 | 0.191962 | -404.30484 | -404.29505 | -404.294106 | -404.339377 | 37.483 | CC1(C)CN1C1CC1O | CC1(C)CN1C1CC1O | true | CC1CC1C1CC1(C)C | C1CC1N1CC1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
36,234 | 3.72775 | 0.97483 | 0.8544 | 2.9881 | 78.65 | -0.2578 | -0.0016 | 0.2562 | 1,345.3202 | 0.148859 | -401.971659 | -401.963336 | -401.962392 | -402.00528 | 30.781 | N#CCC1=CCOCC1 | N#CCC1=CCOCC1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 123.155 | 33.749 | 1.24678 | 2 | 0 |
25,789 | 4.15477 | 1.11575 | 0.88051 | 2.3863 | 72.73 | -0.1967 | -0.0188 | 0.1778 | 1,236.7667 | 0.114977 | -450.208628 | -450.200168 | -450.199223 | -450.241709 | 31.314 | NC(=O)C1=NC(N)=CN1 | NC(=O)c1nc(N)c[nH]1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 126.119 | 31.518 | -0.9092 | 3 | 3 |
118,884 | 3.11835 | 1.08049 | 0.97757 | 1.5541 | 82.72 | -0.2302 | 0.0817 | 0.3119 | 1,335.2751 | 0.192999 | -404.291319 | -404.28181 | -404.280866 | -404.325737 | 35.669 | COCC1(C)CC2CN12 | COCC1(C)CC2CN21 | false | CCCC1(C)CC2CC21 | C1CN2CC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
102,016 | 1.96441 | 1.44642 | 0.96421 | 2.6796 | 64.45 | -0.253 | -0.1087 | 0.1443 | 1,207.0856 | 0.106952 | -494.895386 | -494.885242 | -494.884298 | -494.932378 | 32.716 | COC(C=O)C(=O)C=O | COC(C=O)C(=O)C=O | true | CCC(C)C(CC)CC | 130.099 | 27.932 | -1.0317 | 4 | 0 | |
126,701 | 2.00342 | 1.86317 | 1.04835 | 3.181 | 73.66 | -0.2143 | 0.0256 | 0.2399 | 1,151.7384 | 0.148294 | -435.327444 | -435.318283 | -435.317339 | -435.362075 | 32.838 | CCN1C(=O)NN=C1C | CCn1c(C)n[nH]c1=O | false | CCC1C(C)CCC1C | O=c1[nH]cn[nH]1 | 127.147 | 33.2587 | -0.10028 | 3 | 1 |
5,934 | 3.91375 | 1.02642 | 0.98244 | 2.7465 | 73 | -0.2472 | 0.0356 | 0.2828 | 1,281.2209 | 0.150172 | -384.91528 | -384.905067 | -384.904123 | -384.951126 | 35.686 | CC#CC(C)(O)CO | CC#CC(C)(O)CO | true | CCCC(C)(C)CC | 114.144 | 31.1596 | -0.247 | 2 | 2 | |
34,768 | 2.16077 | 1.85134 | 1.21494 | 5.0596 | 74.57 | -0.2406 | 0.0126 | 0.2533 | 1,017.8575 | 0.112411 | -379.588051 | -379.580147 | -379.579203 | -379.620591 | 29.92 | C#CC1C2NC(C#N)C12 | C#CC1C2NC(C#N)C12 | true | CCC1CC2C(CC)C12 | C1NC2CC12 | 118.139 | 32.1377 | -0.27042 | 2 | 1 |
90,980 | 2.65155 | 1.83129 | 1.33702 | 1.4059 | 81.63 | -0.2525 | 0.0735 | 0.326 | 1,028.2368 | 0.183882 | -387.061462 | -387.053599 | -387.052655 | -387.093224 | 32.359 | CC1CC2C3CC2C13O | CC1CC2C3CC2C13O | true | CC1CC2C3CC2C13C | C1CC2C3CC2C13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
48,528 | 2.75494 | 1.48792 | 1.25556 | 4.0755 | 71.97 | -0.2531 | -0.0439 | 0.2092 | 1,013.9992 | 0.112455 | -420.605004 | -420.597804 | -420.59686 | -420.637097 | 27.193 | O=CC12C3CC1C(=O)C23 | O=CC12C3CC1C2C3=O | false | CCC12C3CC1C2C3C | O=C1C2CC3C1C23 | 122.123 | 28.591 | 0.0203 | 2 | 0 |
44,950 | 2.53613 | 1.72522 | 1.53014 | 1.8419 | 73.58 | -0.2359 | -0.0182 | 0.2176 | 961.8388 | 0.162323 | -423.064611 | -423.057571 | -423.056627 | -423.095854 | 28.945 | O=C1CC2CC1CCO2 | O=C1CC2CC1CCO2 | true | CC1CC2CCCC1C2 | O=C1CC2CC1CCO2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
93,714 | 2.50549 | 1.24353 | 1.16015 | 4.0165 | 79.14 | -0.2774 | 0.0264 | 0.3038 | 1,210.911 | 0.170344 | -403.184864 | -403.175485 | -403.174541 | -403.219523 | 34.711 | CC1CCC(C)(O1)C#N | CC1CCC(C)(C#N)O1 | false | CCC1(C)CCC(C)C1 | C1CCOC1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
131,127 | 3.93008 | 1.08018 | 0.95324 | 2.8431 | 63.77 | -0.2567 | -0.0426 | 0.2141 | 1,179.5633 | 0.101405 | -470.0046 | -469.996858 | -469.995914 | -470.037848 | 27.738 | OC(C=O)C1=CNN=N1 | O=CC(O)c1c[nH]nn1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 127.103 | 27.4065 | -0.963 | 4 | 2 |
60,331 | 3.61071 | 0.81211 | 0.75019 | 1.3584 | 73.74 | -0.2438 | -0.0981 | 0.1457 | 1,564.0838 | 0.15431 | -460.172624 | -460.162135 | -460.161191 | -460.209298 | 36.286 | CC(C)OCC(=O)C=O | CC(C)OCC(=O)C=O | true | CCC(C)CCC(C)C | 130.143 | 32.159 | 0.1794 | 3 | 0 | |
10,876 | 2.71157 | 1.99524 | 1.71436 | 1.9379 | 68.23 | -0.2485 | 0.0777 | 0.3262 | 872.6908 | 0.153015 | -384.889004 | -384.880941 | -384.879997 | -384.920715 | 31.185 | CC12CC(C1O)C2O | CC12CC(C1O)C2O | true | CC1C2CC1(C)C2C | C1C2CC1C2 | 114.144 | 28.2276 | -0.252 | 2 | 2 |
72,215 | 3.24865 | 1.59007 | 1.31649 | 0.9518 | 79.86 | -0.2166 | 0.0231 | 0.2397 | 1,006.5543 | 0.161406 | -385.873775 | -385.866557 | -385.865613 | -385.904815 | 30.235 | OC12CC3CC=CC1C23 | OC12CC3CC=CC1C32 | false | CC12CC3CCCC1C32 | C1=CC2C3CC(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
36,486 | 4.23656 | 1.0678 | 0.93154 | 2.4376 | 73.92 | -0.2521 | 0.0572 | 0.3092 | 1,241.9701 | 0.134928 | -421.77109 | -421.762956 | -421.762012 | -421.804253 | 30.542 | C#CCC1OCC2OC12 | C#CCC1OCC2OC12 | true | CCCC1CCC2CC12 | C1OCC2OC12 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
54,880 | 2.70082 | 1.5064 | 1.14126 | 3.3552 | 67.15 | -0.2464 | -0.0337 | 0.2127 | 1,066.8437 | 0.111996 | -454.006981 | -453.99859 | -453.997646 | -454.040947 | 29.698 | CC(=O)C1N=CNC1=O | CC(=O)C1N=CNC1=O | true | CC(C)C1CCCC1C | O=C1CN=CN1 | 126.115 | 31.1037 | -0.8979 | 3 | 1 |
39,385 | 2.39407 | 2.13576 | 1.4497 | 0.442 | 78.47 | -0.2377 | 0.081 | 0.3187 | 956.3944 | 0.174144 | -403.084734 | -403.077763 | -403.076818 | -403.115539 | 29.768 | C1C2CC11NC1CCO2 | C1CC2NC23CC(C3)O1 | false | C1CC2CC3(C2)CC3C1 | C1CC2NC23CC(C3)O1 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
28,298 | 5.1067 | 1.28672 | 1.03568 | 2.5108 | 79.35 | -0.1768 | -0.007 | 0.1698 | 1,105.6805 | 0.127425 | -396.97279 | -396.965593 | -396.964648 | -397.004106 | 28.556 | NC1=CN2C=CCC2=N1 | Nc1cn2c(n1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cn2ccnc2C1 | 121.143 | 35.6734 | 0.4921 | 3 | 1 |
61,426 | 2.45845 | 1.23964 | 1.03082 | 1.9542 | 69.09 | -0.2419 | -0.0119 | 0.23 | 1,240.2255 | 0.144606 | -476.292978 | -476.282692 | -476.281748 | -476.328909 | 36.199 | CC(OC(N)=O)C(C)=O | CC(=O)C(C)OC(N)=O | false | CC(C)CC(C)C(C)C | 131.131 | 30.8114 | 0.0592 | 3 | 1 | |
101,811 | 3.75101 | 0.64388 | 0.57518 | 2.2106 | 86.93 | -0.2471 | 0.0764 | 0.3235 | 2,012.5273 | 0.225212 | -426.626092 | -426.614056 | -426.613112 | -426.66443 | 42.557 | CC(C)OCC(C)CO | CC(CO)COC(C)C | false | CCC(C)CCC(C)C | 132.203 | 37.3378 | 1.0398 | 2 | 1 | |
52,428 | 2.44294 | 0.86898 | 0.67301 | 3.6532 | 76.9 | -0.2559 | 0.0213 | 0.2772 | 1,632.1023 | 0.144432 | -439.025882 | -439.01569 | -439.014745 | -439.062881 | 34.839 | N=COCCOCC#C | C#CCOCCOC=N | false | CCCCCCCCC | 127.143 | 34.3877 | 0.25987 | 3 | 1 | |
128,796 | 3.42338 | 1.00982 | 0.78751 | 2.8043 | 67.57 | -0.2525 | 0.0012 | 0.2536 | 1,392.2299 | 0.123583 | -475.001981 | -474.993318 | -474.992374 | -475.036503 | 30.484 | COCC1=CON=C1O | COCc1conc1O | false | CCCC1CCCC1C | c1cnoc1 | 129.115 | 28.8808 | 0.5266 | 4 | 1 |
39,900 | 2.73229 | 1.7922 | 1.58758 | 1.7165 | 70.67 | -0.2402 | 0.0659 | 0.3061 | 922.6606 | 0.150307 | -439.043084 | -439.036179 | -439.035235 | -439.074154 | 27.959 | C1NC11C2COC1CO2 | C1OC2COC1C21CN1 | false | C1CC2CCC1C21CC1 | C1OC2COC1C21CN1 | 127.143 | 30.2137 | -0.874 | 3 | 1 |
88,278 | 2.91777 | 1.07231 | 1.02994 | 2.1819 | 77.36 | -0.2468 | -0.0287 | 0.2181 | 1,277.786 | 0.157909 | -423.010936 | -423.001907 | -423.000963 | -423.04528 | 33.142 | CC1CC1C(=O)C1CO1 | CC1CC1C(=O)C1CO1 | true | CC1CC1C(C)C1CC1 | O=C(C1CC1)C1CO1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
119,984 | 1.96501 | 1.10041 | 0.84919 | 0.9983 | 90.32 | -0.2325 | 0.0801 | 0.3125 | 1,557.0679 | 0.226637 | -389.480055 | -389.468777 | -389.467832 | -389.517147 | 40.493 | CCOC1C(C)C1CC | CCOC1C(C)C1CC | true | CCCC1C(C)C1CC | C1CC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
72,301 | 3.1636 | 1.85776 | 1.37992 | 1.7215 | 79.7 | -0.1894 | -0.0148 | 0.1746 | 928.147 | 0.136626 | -384.621024 | -384.614097 | -384.613152 | -384.651706 | 29.059 | OC12CC=C3C=CC1C23 | OC12CC=C3C=CC1C32 | false | CC12CCC3CCC1C32 | C1=CC2C3CC=C1C23 | 120.151 | 33.7698 | 0.8634 | 1 | 1 |
45,628 | 5.07485 | 0.99978 | 0.89861 | 2.7654 | 71.41 | -0.2677 | -0.0218 | 0.2459 | 1,274.1282 | 0.125049 | -437.930054 | -437.922384 | -437.92144 | -437.963282 | 28.329 | O=C1CN=C(O1)C1CC1 | O=C1CN=C(C2CC2)O1 | false | CC1CCC(C2CC2)C1 | O=C1CN=C(C2CC2)O1 | 125.127 | 31.118 | 0.3517 | 3 | 0 |
80,513 | 2.26767 | 1.47805 | 1.27647 | 3.7687 | 74.65 | -0.2542 | 0.0046 | 0.2589 | 1,075.399 | 0.135304 | -417.96658 | -417.957933 | -417.956989 | -417.999663 | 32.214 | CN1C2CC(O)C12C#N | CN1C2CC(O)C21C#N | false | CCC12C(C)CC1C2C | C1CC2NC12 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
53,042 | 3.71031 | 0.89788 | 0.81125 | 1.8043 | 80.05 | -0.2256 | 0.0321 | 0.2577 | 1,452.4237 | 0.134137 | -421.751192 | -421.742103 | -421.741159 | -421.786775 | 32.585 | CC#CC12COC1C2O | CC#CC12COC1C2O | true | CCCC12CCC1C2C | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
89,432 | 2.81169 | 1.65534 | 1.3973 | 3.093 | 77.38 | -0.2225 | 0.0666 | 0.2892 | 1,012.2333 | 0.172326 | -403.11015 | -403.102364 | -403.10142 | -403.141793 | 31.807 | CC12CN3C(C13)C(O)C2 | CC12CC(O)C3C1N3C2 | false | CC1CC2(C)CC3C1C32 | C1CC2C3C1CN23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
111,203 | 2.74977 | 1.27604 | 1.00456 | 1.917 | 69.92 | -0.2438 | -0.0431 | 0.2007 | 1,196.421 | 0.133224 | -458.872211 | -458.863602 | -458.862658 | -458.906447 | 30.667 | COC1C2OC1C2C=O | COC1C2OC1C2C=O | true | CCC1C2CC1C2CC | C1C2CC1O2 | 128.127 | 29.012 | -0.4025 | 3 | 0 |
32,200 | 2.75361 | 1.48604 | 1.03601 | 0.7941 | 77.98 | -0.2432 | -0.045 | 0.1982 | 1,137.0649 | 0.137203 | -418.056659 | -418.04837 | -418.047426 | -418.089777 | 30.584 | CC1=NC=CN=C1CO | Cc1nccnc1CO | false | CCC1CCCCC1C | c1cnccn1 | 124.143 | 32.6918 | 0.27732 | 3 | 1 |
23,730 | 5.78307 | 1.60811 | 1.25823 | 1.9234 | 58.5 | -0.2339 | -0.0838 | 0.1502 | 844.8743 | 0.072406 | -438.693486 | -438.687441 | -438.686497 | -438.72391 | 22.577 | FC1=COC(=N)C=N1 | N=c1cnc(F)co1 | false | CC1CCC(C)CC1 | N=c1cncco1 | 114.079 | 22.3157 | 0.29317 | 3 | 1 |
107,301 | 3.57822 | 1.27782 | 1.17307 | 3.2836 | 67.61 | -0.2419 | 0.0488 | 0.2907 | 1,080.7974 | 0.135125 | -458.875896 | -458.868078 | -458.867133 | -458.908477 | 29.623 | OCC12OC1C1OCC21 | OCC12OC1C1OCC12 | false | CCC12CC1C1CCC12 | C1OC2C1C1OC21 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
11,617 | 5.05835 | 0.83612 | 0.75884 | 1.684 | 79.18 | -0.2619 | 0.0848 | 0.3468 | 1,555.373 | 0.198549 | -350.193682 | -350.184013 | -350.183069 | -350.228843 | 34.824 | CC(C)CCC1CO1 | CC(C)CCC1CO1 | true | CC(C)CCC1CC1 | C1CO1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
48,768 | 3.01147 | 1.45687 | 1.10492 | 4.554 | 63.73 | -0.2652 | -0.0494 | 0.2158 | 1,040.8982 | 0.100814 | -473.861032 | -473.853687 | -473.852742 | -473.893044 | 27.613 | O=CC12CC1OC(=O)N2 | O=CC12CC1OC(=O)N2 | true | CCC12CC(C)CC1C2 | O=C1NC2CC2O1 | 127.099 | 26.8167 | -0.5638 | 3 | 1 |
77,861 | 2.07057 | 1.51807 | 1.47919 | 1.473 | 84.82 | -0.2257 | 0.03 | 0.2557 | 1,083.9052 | 0.169484 | -365.930922 | -365.921746 | -365.920802 | -365.964155 | 35.284 | CC1C2C(C#C)N2C1C | C#CC1C2C(C)C(C)N12 | false | CCC1C2C(C)C(C)C12 | C1CN2CC12 | 121.183 | 36.874 | 0.7106 | 1 | 0 |
87,150 | 2.54166 | 1.33318 | 1.17072 | 2.7378 | 85.84 | -0.2232 | 0.0794 | 0.3026 | 1,218.7972 | 0.204345 | -384.423002 | -384.412905 | -384.411961 | -384.45741 | 38.365 | CN1CC1(C)C1(C)CN1 | CN1CC1(C)C1(C)CN1 | true | CC1CC1(C)C1(C)CC1 | C1NC1C1CN1 | 126.203 | 37.4427 | 0.0524 | 2 | 1 |
19,398 | 3.04649 | 2.15569 | 1.60946 | 1.4121 | 71.71 | -0.2253 | 0.0774 | 0.3027 | 862.8301 | 0.154818 | -343.906911 | -343.899616 | -343.898672 | -343.938073 | 28.709 | CC1C2NC2C11CN1 | CC1C2NC2C12CN2 | false | CC1C2CC2C12CC2 | C1NC12CC1NC12 | 110.16 | 30.6094 | -0.6815 | 2 | 2 |
57,030 | 2.23929 | 1.45236 | 1.24482 | 3.1343 | 69.36 | -0.2699 | 0.0049 | 0.2748 | 1,074.5123 | 0.12543 | -434.065547 | -434.057023 | -434.056079 | -434.09912 | 30.906 | NC(C#N)C1COC1=N | N#CC(N)C1COC1=N | false | CCC(C)C1CCC1C | N=C1CCO1 | 125.131 | 30.7571 | -0.53905 | 4 | 2 |
96,213 | 2.60098 | 1.33183 | 0.95713 | 3.4301 | 87.41 | -0.2437 | -0.0473 | 0.1963 | 1,271.19 | 0.183609 | -387.134829 | -387.126117 | -387.125173 | -387.168096 | 33.541 | CC1CCCC=C1C=O | CC1CCCC=C1C=O | true | CCC1CCCCC1C | C1=CCCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
45,381 | 2.26582 | 1.82556 | 1.29698 | 6.7364 | 69.05 | -0.2596 | -0.0284 | 0.2312 | 976.9996 | 0.101611 | -432.830828 | -432.823354 | -432.82241 | -432.86289 | 27.903 | N=C1NC2COC12C#N | N#CC12OCC1NC2=N | false | CCC12CCC1CC2C | N=C1NC2COC12 | 123.115 | 28.9464 | -0.77195 | 3 | 2 |
102,428 | 3.92709 | 0.6589 | 0.57808 | 3.0443 | 87.76 | -0.2428 | -0.0163 | 0.2265 | 1,827.9543 | 0.133384 | -421.761561 | -421.751488 | -421.750543 | -421.796984 | 36.154 | OCC(CO)C#CC#C | C#CC#CC(CO)CO | false | CCCCC(CC)CC | 124.139 | 34.2706 | -0.7762 | 2 | 2 | |
10,465 | 3.01364 | 1.65582 | 1.20621 | 3.9264 | 65.18 | -0.2629 | -0.0016 | 0.2613 | 978.3711 | 0.104153 | -382.506584 | -382.498553 | -382.497609 | -382.53937 | 28.785 | O=COC1(CC1)C#C | C#CC1(OC=O)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 110.112 | 27.947 | 0.3252 | 2 | 0 |
11,073 | 2.62204 | 2.2453 | 1.69036 | 2.5659 | 61.18 | -0.2211 | 0.0442 | 0.2653 | 833.1316 | 0.128403 | -420.819529 | -420.81153 | -420.810585 | -420.851256 | 30.224 | CC12OCC1(O)C2O | CC12OCC1(O)C2O | true | CC1C2(C)CCC12C | C1OC2CC12 | 116.116 | 25.3136 | -1.1191 | 3 | 2 |
99,879 | 2.00984 | 1.47258 | 1.08513 | 3.792 | 75.67 | -0.2797 | 0.0255 | 0.3052 | 1,216.1176 | 0.166758 | -440.28746 | -440.276379 | -440.275435 | -440.323183 | 39.352 | COC(C)(C#N)C(C)O | COC(C)(C#N)C(C)O | true | CCC(C)(CC)C(C)C | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
940 | 5.63915 | 2.59726 | 1.78123 | 1.6318 | 67.3 | -0.1991 | 0.0086 | 0.2077 | 683.6836 | 0.116849 | -287.509315 | -287.503525 | -287.502581 | -287.538453 | 23.173 | NC1=CC=CC=C1 | Nc1ccccc1 | false | CC1CCCCC1 | c1ccccc1 | 93.129 | 30.8544 | 1.2688 | 1 | 1 |
38,063 | 3.52601 | 1.37112 | 1.21929 | 1.9823 | 79.97 | -0.2336 | 0.0092 | 0.2428 | 1,070.9534 | 0.160995 | -385.860639 | -385.853241 | -385.852296 | -385.892938 | 29.267 | C1C2C=CC3(COC3)C12 | C1=CC2(COC2)C2CC12 | false | C1CC2(C1)CCC1CC12 | C1=CC2(COC2)C2CC12 | 122.167 | 33.989 | 1.2089 | 1 | 0 |
106,712 | 2.47937 | 1.50195 | 1.1705 | 1.2022 | 78.82 | -0.234 | 0.08 | 0.314 | 1,153.9447 | 0.169564 | -403.086277 | -403.077371 | -403.076426 | -403.119775 | 33.95 | CCC12OC1(C)C1NC21 | CCC12OC1(C)C1NC12 | false | CCC12CC1(C)C1CC12 | N1C2C1C1OC21 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
105,058 | 2.66596 | 1.26966 | 1.10515 | 1.5318 | 77.76 | -0.2539 | 0.0707 | 0.3245 | 1,222.6237 | 0.180134 | -424.191818 | -424.182112 | -424.181168 | -424.226275 | 36.812 | CCC1(CO1)C1(O)CC1 | CCC1(C2(O)CC2)CO1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CO1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
122,702 | 9.64287 | 0.46276 | 0.46155 | 2.7842 | 92.04 | -0.2256 | 0.0257 | 0.2514 | 2,470.7617 | 0.19214 | -404.335946 | -404.325432 | -404.324488 | -404.373209 | 36.872 | CCCOC=NC1CC1 | CCCOC=NC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
94,926 | 2.30171 | 1.43406 | 1.16778 | 3.7422 | 76.16 | -0.2382 | -0.0203 | 0.2178 | 1,137.171 | 0.159178 | -423.021454 | -423.012959 | -423.012015 | -423.054912 | 31.651 | CC1COC2C(C=O)C12 | CC1COC2C(C=O)C12 | true | CCC1C2CCC(C)C12 | C1CC2CC2O1 | 126.155 | 31.948 | 0.4662 | 2 | 0 |
36,317 | 3.34871 | 1.27604 | 1.11678 | 2.7758 | 77.67 | -0.2088 | 0.02 | 0.2288 | 1,116.5628 | 0.136398 | -380.817823 | -380.809813 | -380.808869 | -380.851102 | 30.37 | C#CCN1C=NC2CC12 | C#CCN1C=NC2CC21 | false | CCCC1CCC2CC12 | C1=NC2CC2N1 | 120.155 | 36.224 | 0.1044 | 2 | 0 |
86,130 | 2.32928 | 1.59908 | 1.01481 | 3.0809 | 69.75 | -0.2317 | -0.0992 | 0.1325 | 1,162.4689 | 0.133236 | -458.995015 | -458.985927 | -458.984983 | -459.029182 | 32.568 | CC1OC(C)C(=O)C1=O | CC1OC(C)C(=O)C1=O | true | CC1CC(C)C(C)C1C | O=C1COCC1=O | 128.127 | 30.023 | -0.0682 | 3 | 0 |
101,599 | 4.52116 | 0.67362 | 0.64508 | 2.7216 | 76.2 | -0.2664 | 0.017 | 0.2834 | 1,790.7352 | 0.17944 | -461.39681 | -461.38566 | -461.384716 | -461.434491 | 38.278 | COC(=O)CC(C)CO | COC(=O)CC(C)CO | true | CCC(C)CC(C)CC | 132.159 | 32.8828 | 0.1779 | 3 | 1 | |
18,430 | 4.30701 | 1.54564 | 1.38419 | 3.7322 | 55.55 | -0.2646 | -0.0483 | 0.2163 | 863.2066 | 0.08267 | -418.471563 | -418.464955 | -418.464011 | -418.502884 | 23.703 | O=CC1C2OC(=O)C12 | O=CC1C2OC(=O)C12 | true | CCC1C2CC(C)C12 | O=C1OC2CC12 | 112.084 | 22.924 | -0.6433 | 3 | 0 |
20,572 | 4.54501 | 1.54669 | 1.22672 | 3.9067 | 66.2 | -0.2419 | 0.0154 | 0.2573 | 969.0327 | 0.131755 | -379.944084 | -379.936311 | -379.935367 | -379.976743 | 28.497 | CC(O)C1=NNC=C1 | CC(O)c1cc[nH]n1 | false | CC(C)C1CCCC1 | c1cn[nH]c1 | 112.132 | 29.2215 | 0.463 | 2 | 2 |
2,385 | 4.80871 | 2.14696 | 1.79744 | 4.414 | 54.82 | -0.2359 | 0.0182 | 0.2541 | 717.4239 | 0.113348 | -361.73529 | -361.728149 | -361.727204 | -361.766418 | 26.216 | NC(=O)C1CC1O | NC(=O)C1CC1O | true | CC(C)C1CC1C | C1CC1 | 101.105 | 23.3082 | -1.1475 | 2 | 2 |
52,087 | 3.84175 | 1.04517 | 0.97149 | 3.6931 | 74.53 | -0.2479 | 0.0266 | 0.2745 | 1,256.7865 | 0.14706 | -439.007673 | -438.999391 | -438.998447 | -439.041546 | 30.677 | N=COCC12CC(C1)O2 | N=COCC12CC(C1)O2 | true | CCCCC12CC(C1)C2 | C1C2CC1O2 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
118,228 | 3.61647 | 0.62269 | 0.60901 | 2.3004 | 86.98 | -0.2508 | 0.0706 | 0.3214 | 2,000.1452 | 0.225509 | -426.623314 | -426.611381 | -426.610436 | -426.661404 | 42.297 | COCC(C)CC(C)O | COCC(C)CC(C)O | true | CCCC(C)CC(C)C | 132.203 | 37.3378 | 1.0398 | 2 | 1 | |
63,009 | 2.46255 | 1.74594 | 1.52538 | 0.8941 | 73.26 | -0.2508 | 0.0709 | 0.3216 | 974.6064 | 0.158974 | -422.999825 | -422.99189 | -422.990946 | -423.031593 | 32.246 | CC1(O)C2CC2C2OC12 | CC1(O)C2CC2C2OC21 | false | CC1(C)C2CC2C2CC21 | C1C2CC2C2OC12 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
65,685 | 3.6656 | 0.93524 | 0.87129 | 2.4746 | 70.1 | -0.2602 | -0.0384 | 0.2217 | 1,330.3617 | 0.132324 | -458.994537 | -458.985547 | -458.984603 | -459.02871 | 32.785 | CC1(CC(=O)C1)OC=O | CC1(OC=O)CC(=O)C1 | false | CCCC1(C)CC(C)C1 | O=C1CCC1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
98,110 | 5.01893 | 0.77641 | 0.68071 | 4.333 | 70.9 | -0.2641 | -0.1053 | 0.1588 | 1,588.4212 | 0.120493 | -437.931753 | -437.921729 | -437.920785 | -437.968679 | 33.53 | CCC(=O)C(=O)CC#N | CCC(=O)C(=O)CC#N | true | CCCC(C)C(C)CC | 125.127 | 30.535 | 0.44828 | 3 | 0 | |
86,571 | 2.79215 | 1.18701 | 0.90544 | 5.7847 | 75.38 | -0.2488 | 0.0238 | 0.2726 | 1,303.0423 | 0.171639 | -440.313038 | -440.303832 | -440.302888 | -440.347043 | 34.697 | CC1CC(C1[NH3+])C([O-])=O | CC1CC(C(=O)[O-])C1[NH3+] | false | CC(C)C1CC(C)C1C | C1CCC1 | 129.159 | 28.9541 | -1.9972 | 2 | 1 |
109,647 | 2.94881 | 1.0784 | 0.99592 | 4.4859 | 66.68 | -0.2618 | 0.0007 | 0.2625 | 1,217.2064 | 0.122517 | -474.99548 | -474.986172 | -474.985227 | -475.029546 | 33.972 | OCC1C(O)C1(O)C#N | N#CC1(O)C(O)C1CO | false | CCC1C(C)C1(C)CC | C1CC1 | 129.115 | 27.1454 | -1.77592 | 4 | 3 |
124,810 | 2.45195 | 1.40144 | 1.00185 | 3.5982 | 73.58 | -0.2587 | -0.0119 | 0.2467 | 1,206.9299 | 0.1463 | -439.087348 | -439.078036 | -439.077092 | -439.121969 | 33.45 | CC(O)C1=NOC=C1C | Cc1conc1C(C)O | false | CC(C)C1CCCC1C | c1cnoc1 | 127.143 | 31.8738 | 1.03632 | 3 | 1 |
105,895 | 2.29708 | 1.74534 | 1.21252 | 2.9142 | 79.38 | -0.2229 | 0.0644 | 0.2873 | 1,090.7268 | 0.170397 | -403.046072 | -403.037528 | -403.036583 | -403.07913 | 32.82 | CC1N2C3CC2C13CO | CC1N2C3CC2C13CO | true | CCC12C(C)C3C1CC32 | C1C2C3CN2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
2,785 | 4.30035 | 2.30349 | 1.60696 | 2.1314 | 58.19 | -0.2268 | -0.026 | 0.2009 | 771.7741 | 0.123559 | -345.646864 | -345.639549 | -345.638604 | -345.678501 | 25.703 | COC1CCC1=O | COC1CCC1=O | true | CCC1CCC1C | O=C1CCC1 | 100.117 | 25.038 | 0.3643 | 2 | 0 |
75,845 | 2.66622 | 1.65381 | 1.24405 | 2.8059 | 60.34 | -0.2719 | -0.0099 | 0.2621 | 984.5145 | 0.111769 | -494.910877 | -494.903073 | -494.902129 | -494.943069 | 29.958 | OC1C(=O)OC2CC12O | O=C1OC2CC2(O)C1O | false | CC1CC2CC2(C)C1C | O=C1CC2CC2O1 | 130.099 | 25.4536 | -1.5925 | 4 | 2 |
65,165 | 2.61574 | 1.32021 | 1.16192 | 3.0111 | 80.8 | -0.2457 | 0.0137 | 0.2594 | 1,150.8245 | 0.158471 | -382.03667 | -382.02783 | -382.026885 | -382.070198 | 33.683 | CC1(CC1)N1CC1C#N | CC1(N2CC2C#N)CC1 | false | CCC1CC1C1(C)CC1 | C1CC1N1CC1 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
67,988 | 2.87252 | 1.66355 | 1.26127 | 3.1004 | 78.53 | -0.2319 | -0.0081 | 0.2238 | 1,034.4627 | 0.16034 | -385.89681 | -385.889328 | -385.888383 | -385.92842 | 30.365 | CC12CC(=O)C3CC1C23 | CC12CC(=O)C3CC1C32 | false | CC1CC2(C)C3CC1C32 | O=C1CC2C3CC1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
107,580 | 2.61341 | 1.54004 | 1.12358 | 2.0577 | 78.98 | -0.2384 | -0.0218 | 0.2166 | 1,145.1926 | 0.171234 | -403.160206 | -403.151575 | -403.150631 | -403.193468 | 32.932 | CCC12CN1CCC2=O | CCC12CN1CCC2=O | true | CCC12CC1CCC2C | O=C1CCN2CC12 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
118,287 | 4.06281 | 0.51899 | 0.48053 | 2.9279 | 91.7 | -0.2469 | -0.0176 | 0.2293 | 2,332.1372 | 0.225867 | -389.515891 | -389.504144 | -389.5032 | -389.554579 | 40.907 | CCCC(C)CCC=O | CCCC(C)CCC=O | true | CCCCC(C)CCC | 128.215 | 39.37 | 2.4017 | 1 | 0 | |
75,149 | 3.23135 | 1.07422 | 1.04056 | 4.7582 | 82 | -0.2506 | 0.0105 | 0.2612 | 1,255.1766 | 0.159589 | -382.099008 | -382.089951 | -382.089007 | -382.132491 | 34.324 | CC1=CCC(N)(C1)C#N | CC1=CCC(N)(C#N)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 122.171 | 35.5224 | 0.94758 | 2 | 1 |
98,741 | 3.27772 | 0.95651 | 0.83866 | 5.3423 | 69.13 | -0.2504 | -0.0395 | 0.2109 | 1,381.9826 | 0.121706 | -475.030684 | -475.021129 | -475.020185 | -475.067 | 32.293 | CNC(=O)C1OC1C=O | CNC(=O)C1OC1C=O | true | CCC(C)C1CC1CC | C1CO1 | 129.115 | 28.7917 | -1.3013 | 3 | 1 |
65,046 | 2.27564 | 1.53359 | 1.22073 | 1.6558 | 81.17 | -0.2596 | 0.0249 | 0.2845 | 1,118.8691 | 0.156332 | -385.822311 | -385.813079 | -385.812135 | -385.855993 | 35.337 | CC1(CC1)C1(CO1)C#C | C#CC1(C2(C)CC2)CO1 | false | CCC1(C2(C)CC2)CC1 | C1CC1C1CO1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
110,202 | 2.02093 | 1.47966 | 1.02378 | 0.1083 | 94.13 | -0.2763 | 0.0863 | 0.3626 | 1,332.0493 | 0.228085 | -352.327825 | -352.317848 | -352.316903 | -352.362076 | 38.841 | CCC1C2(C)CC1(C)C2 | CCC1C2(C)CC1(C)C2 | true | CCC1C2(C)CC1(C)C2 | C1C2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
12,699 | 3.10054 | 1.62305 | 1.27881 | 0.1582 | 84.16 | -0.2902 | 0.0734 | 0.3636 | 1,095.6343 | 0.224126 | -314.299616 | -314.290378 | -314.289434 | -314.332844 | 35.518 | CC1CCC(C)C1C | CC1CCC(C)C1C | true | CC1CCC(C)C1C | C1CCCC1 | 112.216 | 36.726 | 2.6885 | 0 | 0 |
97,765 | 4.52085 | 0.61758 | 0.6037 | 1.645 | 89.96 | -0.2406 | 0.0334 | 0.274 | 1,983.8759 | 0.180659 | -387.056465 | -387.046171 | -387.045227 | -387.09462 | 36.263 | CCC#CC1CC(C)O1 | CCC#CC1CC(C)O1 | true | CCCCC1CC(C)C1 | C1COC1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
45,923 | 2.86677 | 1.45583 | 0.99842 | 1.8655 | 69.68 | -0.2654 | -0.0743 | 0.1911 | 1,109.3386 | 0.114054 | -454.010282 | -454.002591 | -454.001647 | -454.043075 | 28.635 | N=C1NC(=O)CCC1=O | N=C1NC(=O)CCC1=O | true | CC1CCC(C)C(C)C1 | N=C1NC(=O)CCC1=O | 126.115 | 30.1104 | -0.55723 | 3 | 2 |
9,760 | 3.47017 | 1.74257 | 1.61871 | 0.7881 | 69.38 | -0.2495 | 0.0132 | 0.2627 | 904.6323 | 0.152315 | -384.941654 | -384.933417 | -384.932473 | -384.974085 | 30.573 | COC1(C)OCC=C1 | COC1(C)C=CCO1 | false | CCC1(C)CCCC1 | C1=CCOC1 | 114.144 | 30.506 | 0.9354 | 2 | 0 |
7,570 | 3.34736 | 1.79954 | 1.43805 | 4.102 | 60.67 | -0.2403 | 0.0222 | 0.2625 | 888.2534 | 0.13113 | -417.060582 | -417.052449 | -417.051505 | -417.093583 | 29.753 | NC(=O)C1(N)COC1 | NC(=O)C1(N)COC1 | true | CC(C)C1(C)CCC1 | C1COC1 | 116.12 | 26.9318 | -1.8006 | 3 | 2 |
94,769 | 3.92602 | 1.17908 | 1.04632 | 4.9755 | 69.54 | -0.2583 | 0.0092 | 0.2675 | 1,127.1275 | 0.124562 | -437.873819 | -437.865827 | -437.864883 | -437.906387 | 30.096 | OC1COC2(CC12)C#N | N#CC12CC1C(O)CO2 | false | CCC12CCC(C)C1C2 | C1CC2CC2O1 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
74,143 | 2.58223 | 1.40255 | 1.1186 | 5.2186 | 76.98 | -0.2181 | -0.0148 | 0.2033 | 1,128.1676 | 0.147268 | -439.135888 | -439.127034 | -439.12609 | -439.168877 | 34.571 | CC1(O)CC(=O)C=C1N | CC1(O)CC(=O)C=C1N | true | CC1CC(C)C(C)(C)C1 | O=C1C=CCC1 | 127.143 | 32.5182 | -0.4472 | 3 | 2 |
31,516 | 3.17159 | 1.04135 | 0.83627 | 0.7584 | 80.55 | -0.1736 | 0.0525 | 0.2262 | 1,408.3439 | 0.159218 | -419.240225 | -419.230187 | -419.229243 | -419.2757 | 36.254 | CCC1=CC(O)=C(N)N1 | CCc1cc(O)c(N)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 126.159 | 36.2479 | 0.8649 | 2 | 3 |
85,869 | 2.14785 | 1.55441 | 1.23048 | 1.9584 | 78.53 | -0.2505 | 0.0663 | 0.3168 | 1,149.521 | 0.179782 | -424.202978 | -424.1933 | -424.192355 | -424.236821 | 36.958 | CC1CC(C)(O)C11CO1 | CC1CC(C)(O)C12CO2 | false | CC1CC(C)(C)C12CC2 | C1CC2(C1)CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
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