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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
76,069 | 2.05699 | 1.56923 | 1.14245 | 2.9444 | 79.66 | -0.2452 | 0.0041 | 0.2493 | 1,146.1318 | 0.144132 | -401.922718 | -401.912845 | -401.9119 | -401.957544 | 35.474 | CC1C(C#C)N1C(C)=O | C#CC1C(C)N1C(C)=O | false | CCC1C(C)C1C(C)C | C1CN1 | 123.155 | 34.603 | 0.2388 | 1 | 0 |
118,264 | 4.13327 | 0.54718 | 0.50242 | 0.9236 | 96.5 | -0.2562 | 0.0595 | 0.3158 | 2,256.9646 | 0.225893 | -352.338208 | -352.326447 | -352.325503 | -352.376277 | 42.169 | CCCC(C)CCC#C | C#CCCC(C)CCC | false | CCCCC(C)CCC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
34,459 | 3.53325 | 1.49728 | 1.25194 | 5.2451 | 76.08 | -0.2588 | 0.0166 | 0.2753 | 1,007.1745 | 0.138919 | -380.856934 | -380.850007 | -380.849063 | -380.888141 | 27.655 | N#CC12CCC3CC1N23 | N#CC12CCC3CC1N32 | false | CCC12CCC3CC1C32 | C1CC2C3CC1N23 | 120.155 | 31.61 | 0.49908 | 2 | 0 |
81,140 | 2.44106 | 1.66106 | 1.22718 | 4.5273 | 79.73 | -0.2412 | 0.0216 | 0.2628 | 1,069.2073 | 0.161729 | -382.062368 | -382.054459 | -382.053515 | -382.094509 | 31.243 | CC1C2CC1(NC2)C#N | CC1C2CNC1(C#N)C2 | false | CCC12CCC(C1)C2C | C1NC2CC1C2 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
33,065 | 4.81556 | 0.79013 | 0.71026 | 4.7569 | 67.33 | -0.2156 | 0.0236 | 0.2392 | 1,516.1538 | 0.124286 | -475.070843 | -475.062121 | -475.061177 | -475.10517 | 31.112 | OCCC1=COC(=O)N1 | O=c1[nH]c(CCO)co1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 129.115 | 30.1185 | -0.4973 | 3 | 2 |
47,745 | 2.36837 | 1.82885 | 1.26968 | 4.1334 | 67.84 | -0.2573 | -0.0063 | 0.251 | 1,011.8044 | 0.136877 | -458.979698 | -458.971922 | -458.970978 | -459.012396 | 29.228 | O=C1OCCCC11CO1 | O=C1OCCCC12CO2 | false | CC1CCCCC12CC2 | O=C1OCCCC12CO2 | 128.127 | 28.876 | 0.0924 | 3 | 0 |
45,189 | 2.96218 | 1.93477 | 1.63901 | 3.8288 | 67.45 | -0.2384 | -0.0013 | 0.237 | 854.5675 | 0.127918 | -437.876046 | -437.869987 | -437.869042 | -437.906361 | 25.191 | O=C1OC2CC3C2NC13 | O=C1OC2CC3C1NC23 | false | CC1CC2CC3C1CC23 | O=C1OC2CC3C1NC23 | 125.127 | 28.6987 | -0.7279 | 3 | 1 |
12,251 | 3.21714 | 1.58085 | 1.23009 | 3.2657 | 69.18 | -0.2381 | -0.017 | 0.2211 | 1,031.4407 | 0.151406 | -384.940458 | -384.931679 | -384.930735 | -384.974086 | 31.288 | COC1CC(=O)C1C | COC1CC(=O)C1C | true | CCC1CC(C)C1C | O=C1CCC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
89,129 | 4.13219 | 0.68333 | 0.63956 | 2.6081 | 73.32 | -0.2463 | -0.0273 | 0.2191 | 1,734.4184 | 0.155801 | -460.133796 | -460.123827 | -460.122883 | -460.170567 | 34.833 | OC1CC1OCCC=O | O=CCCOC1CC1O | false | CCCCCC1CC1C | C1CC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
45,447 | 2.92894 | 1.62945 | 1.13777 | 4.3562 | 75.16 | -0.231 | -0.0625 | 0.1685 | 1,051.123 | 0.138081 | -418.020458 | -418.012985 | -418.012041 | -418.052919 | 28.497 | N=C1N2CCC2CC1=O | N=C1C(=O)CC2CCN12 | false | CC1CC2CCC2C1C | N=C1C(=O)CC2CCN12 | 124.143 | 32.4617 | 0.01077 | 2 | 1 |
94,016 | 4.12808 | 0.99873 | 0.851 | 2.485 | 78.25 | -0.2237 | -0.0136 | 0.2101 | 1,321.885 | 0.149266 | -439.123834 | -439.115598 | -439.114654 | -439.156762 | 31.301 | OC1CCN(C=O)C=C1 | O=CN1C=CC(O)CC1 | false | CCC1CCC(C)CC1 | C1=CNCCC1 | 127.143 | 32.5338 | -0.2769 | 2 | 1 |
19,413 | 3.22512 | 2.15639 | 1.65995 | 1.8872 | 64.23 | -0.2491 | 0.0795 | 0.3286 | 814.9198 | 0.130202 | -383.676922 | -383.669976 | -383.669032 | -383.707878 | 27.195 | OC1C2OC2C11CC1 | OC1C2OC2C12CC2 | false | CC1C2CC2C12CC2 | C1CC12CC1OC12 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
113,865 | 3.75713 | 0.81348 | 0.74358 | 2.2023 | 83.25 | -0.2448 | 0.0717 | 0.3165 | 1,598.2001 | 0.1953 | -404.304782 | -404.295469 | -404.294524 | -404.340106 | 34.691 | OCC1NC1C1CCC1 | OCC1NC1C1CCC1 | true | CCC1CC1C1CCC1 | C1CC(C2CN2)C1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
104,397 | 2.44063 | 1.38407 | 1.14994 | 2.2173 | 73.51 | -0.2422 | 0.0581 | 0.3003 | 1,168.2125 | 0.181666 | -461.364623 | -461.354898 | -461.353954 | -461.399029 | 36.428 | CC1OCCC1(O)CO | CC1OCCC1(O)CO | true | CCC1(C)CCCC1C | C1CCOC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
14,014 | 4.78366 | 1.28638 | 1.18812 | 1.1652 | 59.39 | -0.2664 | -0.0507 | 0.2157 | 993.5169 | 0.105041 | -419.63046 | -419.623105 | -419.622161 | -419.662751 | 25.844 | O=CC1OC11COC1 | O=CC1OC12COC2 | false | CCC1CC12CCC2 | C1OCC12CO2 | 114.1 | 24.487 | -0.6469 | 3 | 0 |
116,988 | 5.17122 | 0.592 | 0.55273 | 5.3964 | 84.93 | -0.2791 | -0.0822 | 0.1969 | 1,924.5231 | 0.111582 | -416.823356 | -416.813665 | -416.812721 | -416.860269 | 32.615 | CCNC(=O)C#CC#N | CCNC(=O)C#CC#N | true | CCCCC(C)CCC | 122.127 | 32.0727 | -0.35052 | 2 | 1 | |
11,995 | 2.61951 | 2.05925 | 1.73061 | 1.6051 | 77.45 | -0.2248 | 0.0809 | 0.3056 | 919.959 | 0.187865 | -329.090626 | -329.082084 | -329.08114 | -329.122649 | 33.382 | CC1N2CC2C1(C)C | CC1N2CC2C1(C)C | true | CC1C2CC2C1(C)C | C1CN2CC12 | 111.188 | 33.737 | 1.0989 | 1 | 0 |
87,355 | 2.11241 | 1.35822 | 0.96789 | 2.4426 | 70.54 | -0.2597 | -0.0495 | 0.2102 | 1,228.45 | 0.13183 | -458.96298 | -458.953497 | -458.952552 | -458.998084 | 33.161 | CC1OC1(CC=O)C=O | CC1OC1(C=O)CC=O | false | CCCC1(CC)CC1C | C1CO1 | 128.127 | 30.023 | -0.0682 | 3 | 0 |
8,437 | 2.68511 | 2.09144 | 1.75687 | 1.0503 | 74.78 | -0.2378 | 0.0749 | 0.3127 | 892.3058 | 0.175565 | -348.984822 | -348.976335 | -348.975391 | -349.016745 | 33.37 | CC12CC1CC2(C)O | CC1(O)CC2CC21C | false | CC1(C)CC2CC21C | C1CC2CC12 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
65,556 | 3.40906 | 1.37781 | 1.26244 | 1.8371 | 72.76 | -0.2339 | -0.0406 | 0.1933 | 1,033.6619 | 0.148913 | -439.054199 | -439.046799 | -439.045854 | -439.085872 | 29.757 | OC1(CN2CC1C2)C=O | O=CC1(O)CN2CC1C2 | false | CCC1(C)CC2CC1C2 | C1CN2CC1C2 | 127.143 | 30.9438 | -1.1382 | 3 | 1 |
16,602 | 3.35218 | 2.4113 | 1.56303 | 4.7345 | 60.44 | -0.2562 | -0.0681 | 0.1881 | 773.9623 | 0.096381 | -398.607301 | -398.601059 | -398.600115 | -398.637762 | 23.849 | N=C1OC2CC2C1=O | N=C1OC2CC2C1=O | true | CC1CC2CC2C1C | N=C1OC2CC2C1=O | 111.1 | 25.7137 | -0.04853 | 3 | 1 |
3,266 | 3.67442 | 3.59191 | 1.95586 | 1.4732 | 54.72 | -0.2473 | 0.0129 | 0.2602 | 640.4185 | 0.115789 | -361.709769 | -361.703805 | -361.70286 | -361.739673 | 21.891 | C1CN=COCO1 | C1=NCCOCO1 | false | C1CCCCCC1 | C1=NCCOCO1 | 101.105 | 25.263 | 0.019 | 3 | 0 |
30,271 | 2.86985 | 1.55951 | 1.06191 | 1.7774 | 86.14 | -0.1882 | 0.0497 | 0.2379 | 1,153.9058 | 0.174297 | -366.064078 | -366.056175 | -366.055231 | -366.09628 | 31.446 | CC1CCC2=C1C=CN2 | CC1CCc2[nH]ccc21 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)CCC2 | 121.183 | 37.5287 | 2.0644 | 0 | 1 |
26,321 | 3.86007 | 1.03061 | 0.86237 | 1.5856 | 78.36 | -0.203 | 0.0342 | 0.2372 | 1,370.3356 | 0.159666 | -419.25635 | -419.247218 | -419.246274 | -419.290221 | 34.339 | CC(C)C1=COC(N)=N1 | CC(C)c1coc(N)n1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 126.159 | 35.0044 | 1.3802 | 3 | 1 |
59,721 | 2.11899 | 1.33904 | 1.07114 | 0.2637 | 94.32 | -0.2236 | 0.0349 | 0.2585 | 1,325.0394 | 0.228673 | -352.387025 | -352.376765 | -352.375821 | -352.421996 | 38.902 | CC(C)C1CCC=C1C | CC1=CCCC1C(C)C | false | CC(C)C1CCCC1C | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
7,256 | 4.38453 | 1.16778 | 1.04268 | 5.5235 | 67.13 | -0.2476 | -0.0296 | 0.218 | 1,161.8839 | 0.140158 | -401.057491 | -401.048233 | -401.047288 | -401.092429 | 31.764 | CC(C)C(=O)NC=O | CC(C)C(=O)NC=O | true | CCCC(C)C(C)C | 115.132 | 29.0447 | -0.085 | 2 | 1 | |
78,328 | 2.85474 | 1.47424 | 1.25592 | 0.7901 | 79.25 | -0.213 | 0.074 | 0.287 | 1,093.9592 | 0.170256 | -403.071849 | -403.063642 | -403.062697 | -403.103918 | 33.159 | CN1C2C1C1(O)CCC21 | CN1C2C3CCC3(O)C21 | false | CC1C2C3CCC3(C)C12 | C1CC2C1C1NC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
28,552 | 2.33143 | 1.7638 | 1.01676 | 2.7702 | 78.04 | -0.2296 | -0.0452 | 0.1844 | 1,138.827 | 0.136091 | -418.080163 | -418.071573 | -418.070629 | -418.11323 | 31.322 | CC1=CN=C(C)N1C=O | Cc1cnc(C)n1C=O | false | CCC1C(C)CCC1C | c1c[nH]cn1 | 124.143 | 33.8495 | 0.53824 | 3 | 0 |
101,408 | 3.00894 | 1.08004 | 0.95507 | 2.496 | 75.69 | -0.2513 | 0.0256 | 0.2768 | 1,321.078 | 0.170531 | -440.311702 | -440.302104 | -440.30116 | -440.346447 | 35.14 | CCC(O)C1CNC1=O | CCC(O)C1CNC1=O | true | CCC(C)C1CCC1C | O=C1CCN1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
59,948 | 2.70803 | 0.95115 | 0.93379 | 6.258 | 76.03 | -0.2824 | 0.033 | 0.3155 | 1,395.6358 | 0.167892 | -440.302489 | -440.291991 | -440.291047 | -440.337976 | 38.746 | CC(O)CC(C)(O)C#N | CC(O)CC(C)(O)C#N | true | CCC(C)(C)CC(C)C | 129.159 | 32.5346 | 0.03188 | 3 | 2 | |
108,222 | 2.14392 | 1.31795 | 1.17227 | 1.652 | 79.09 | -0.2305 | 0.0668 | 0.2973 | 1,219.7021 | 0.180547 | -424.18751 | -424.177636 | -424.176692 | -424.222053 | 36.503 | CC1C2(CO)COC12C | CC1C2(CO)COC12C | true | CCC12CCC1(C)C2C | C1OC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
126,267 | 2.38999 | 1.36003 | 0.92719 | 3.2903 | 75.94 | -0.2145 | 0.0027 | 0.2172 | 1,285.8517 | 0.148018 | -435.264354 | -435.25515 | -435.254206 | -435.299777 | 32.247 | CCC1=C(OC)N=NN1 | CCc1[nH]nnc1OC | false | CCC1CCCC1CC | c1c[nH]nn1 | 127.147 | 32.3127 | 0.3757 | 3 | 1 |
86,090 | 2.6369 | 1.50014 | 1.08393 | 1.6096 | 77.78 | -0.2045 | 0.0589 | 0.2635 | 1,153.0134 | 0.159984 | -419.226856 | -419.218271 | -419.217327 | -419.260332 | 33.359 | CC1OC(N)=NC11CC1 | CC1OC(N)=NC12CC2 | false | CC1CC(C)C2(CC2)C1 | C1=NC2(CC2)CO1 | 126.159 | 34.1344 | 0.2524 | 3 | 1 |
121,806 | 3.10739 | 0.77726 | 0.72914 | 4.702 | 83.85 | -0.2716 | 0.0289 | 0.3005 | 1,693.3549 | 0.190562 | -404.36376 | -404.352478 | -404.351534 | -404.401544 | 39.813 | CCCOC(C)(C)C#N | CCCOC(C)(C)C#N | true | CCCCC(C)(C)CC | 127.187 | 35.935 | 1.71518 | 2 | 0 | |
23,009 | 2.39329 | 1.10877 | 0.96945 | 0.5857 | 85.9 | -0.2317 | 0.0159 | 0.2476 | 1,387.2342 | 0.192453 | -404.302591 | -404.292307 | -404.291363 | -404.337841 | 38.324 | CCC(=NO)C1CC1C | CCC(=NO)C1CC1C | true | CCC(CC)C1CC1C | C1CC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
83,287 | 2.79923 | 1.46216 | 1.31449 | 2.4594 | 70.9 | -0.2329 | 0.0748 | 0.3077 | 1,061.0338 | 0.159204 | -460.145691 | -460.137295 | -460.13635 | -460.178447 | 32.266 | CC1OCC2C(O)C2O1 | CC1OCC2C(O)C2O1 | true | CC1CCC2C(C)C2C1 | C1OCC2CC2O1 | 130.143 | 29.7838 | -0.2615 | 3 | 1 |
91,578 | 2.74134 | 1.26276 | 1.08534 | 3.5674 | 80.4 | -0.2386 | 0.0283 | 0.2669 | 1,204.3436 | 0.170857 | -403.149051 | -403.140088 | -403.139144 | -403.183291 | 33.657 | CC1CC2CC12NC=O | CC1CC2CC12NC=O | true | CCCC12CC1CC2C | C1CC2CC12 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
15,655 | 3.37644 | 1.56841 | 1.21502 | 1.3535 | 76.18 | -0.2443 | 0.0187 | 0.263 | 1,060.9314 | 0.177397 | -349.018568 | -349.010231 | -349.009287 | -349.051282 | 31.769 | CCC1C=CCC1O | CCC1C=CCC1O | true | CCC1CCCC1C | C1=CCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
25,252 | 3.16553 | 1.69464 | 1.11894 | 2.3052 | 69.82 | -0.2514 | -0.0583 | 0.1931 | 999.011 | 0.103702 | -436.742119 | -436.735545 | -436.734601 | -436.773449 | 24.815 | O=C1CCC2=C1OC=N2 | O=C1CCc2ncoc21 | false | CC1CCC2CCCC12 | O=C1CCc2ncoc21 | 123.111 | 29.1545 | 0.8035 | 3 | 0 |
108,842 | 3.04946 | 1.20331 | 0.96765 | 1.3754 | 69 | -0.2489 | -0.01 | 0.2389 | 1,208.7425 | 0.135714 | -458.933049 | -458.9248 | -458.923856 | -458.966117 | 31.18 | OCC1=CC(O)C2OC12 | OCC1=CC(O)C2OC12 | true | CCC1CC(C)C2CC12 | C1=CC2OC2C1 | 128.127 | 29.8366 | -0.953 | 3 | 2 |
82,193 | 2.48007 | 1.77952 | 1.37772 | 1.2795 | 77.37 | -0.2244 | 0.059 | 0.2834 | 1,020.4748 | 0.171557 | -403.103797 | -403.095642 | -403.094698 | -403.135886 | 32.79 | CC12CC1N1CC1C2O | CC12CC1N1CC1C2O | true | CC1C2CC2C2CC12C | C1C2CC2N2CC12 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
94,260 | 2.21575 | 1.49021 | 1.32634 | 2.5283 | 63.18 | -0.2778 | -0.0831 | 0.1947 | 1,018.1324 | 0.099006 | -473.804232 | -473.795815 | -473.794871 | -473.837638 | 29.851 | OC1COC1(C=O)C#N | N#CC1(C=O)OCC1O | false | CCC1(CC)CCC1C | C1COC1 | 127.099 | 26.3668 | -1.16122 | 4 | 1 |
52,409 | 8.15339 | 0.44172 | 0.43555 | 2.7169 | 81.37 | -0.2493 | -0.0204 | 0.2289 | 2,426.8827 | 0.179958 | -424.216364 | -424.206054 | -424.20511 | -424.253912 | 35.299 | O=CCCCCC1CO1 | O=CCCCCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
105,395 | 2.54137 | 1.07713 | 0.86436 | 3.6102 | 79.29 | -0.2436 | -0.0204 | 0.2233 | 1,385.4461 | 0.179302 | -424.219716 | -424.209302 | -424.208358 | -424.256004 | 37.498 | CCC1(CC=O)CC1O | CCC1(CC=O)CC1O | true | CCCC1(CC)CC1C | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
99,878 | 1.96888 | 1.31494 | 1.23651 | 3.1172 | 82.38 | -0.2776 | 0.0226 | 0.3002 | 1,243.5799 | 0.1906 | -404.362791 | -404.351605 | -404.350661 | -404.398662 | 40.332 | COC(C)(C#N)C(C)C | COC(C)(C#N)C(C)C | true | CCC(C)(CC)C(C)C | 127.187 | 35.865 | 1.57108 | 2 | 0 | |
90,092 | 2.68954 | 1.47507 | 1.29294 | 1.2834 | 88.52 | -0.2008 | 0.0813 | 0.282 | 1,128.8172 | 0.193808 | -367.078012 | -367.069521 | -367.068577 | -367.110465 | 34.318 | CC1CC23CC(C2C)N13 | CC1CC23CC(C2C)N13 | true | CC1CC23CC(C2C)C13 | C1CC23CC(C2)N13 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
71,247 | 2.22658 | 2.09726 | 1.68592 | 2.1292 | 74.6 | -0.2359 | 0.0709 | 0.3068 | 924.8713 | 0.159415 | -422.991401 | -422.983821 | -422.982877 | -423.022716 | 31.373 | CC12CC3C(CC13O)O2 | CC12CC3C(CC31O)O2 | false | CC12CC3CC1(C)C3C2 | C1C2OC3CC2C13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
28,220 | 4.70871 | 1.2318 | 0.99523 | 2.188 | 76.44 | -0.178 | 0.0441 | 0.2221 | 1,176.8026 | 0.138112 | -418.039209 | -418.031204 | -418.03026 | -418.07223 | 29.402 | CC1=NC2=C(N1)OCC2 | Cc1nc2c([nH]1)OCC2 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)OCC2 | 124.143 | 32.5237 | 0.65302 | 2 | 1 |
70,004 | 3.0622 | 1.74541 | 1.6299 | 1.9319 | 65.4 | -0.2471 | 0.0766 | 0.3237 | 886.2866 | 0.137972 | -458.933496 | -458.926888 | -458.925944 | -458.964038 | 27.842 | OC12CC1C1COC2O1 | OC12CC1C1COC2O1 | true | CC12CC1C1CCC2C1 | C1OC2OC1C1CC21 | 128.127 | 27.6698 | -0.5075 | 3 | 1 |
30,686 | 3.94675 | 0.96235 | 0.79923 | 2.6507 | 81.72 | -0.2049 | 0.0442 | 0.2491 | 1,445.9815 | 0.171659 | -403.186614 | -403.177382 | -403.176438 | -403.221122 | 34.725 | CCC(O)C1=CNC=C1 | CCC(O)c1cc[nH]c1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 125.171 | 36.0435 | 1.4581 | 1 | 2 |
31,286 | 1.883 | 1.67498 | 0.95788 | 2.3191 | 67.01 | -0.2419 | -0.0088 | 0.2331 | 1,189.7833 | 0.124596 | -475.038557 | -475.029825 | -475.028881 | -475.072954 | 30.84 | OCC1=C(CO)N=CO1 | OCc1ncoc1CO | false | CCC1CCCC1CC | c1cocn1 | 129.115 | 28.3486 | -0.3408 | 4 | 2 |
76,820 | 2.58769 | 1.46351 | 1.14933 | 0.4904 | 91.96 | -0.219 | 0.0281 | 0.2471 | 1,195.6158 | 0.206782 | -351.150625 | -351.141782 | -351.140838 | -351.183702 | 34.944 | CC1C(C)C2=CCCC12 | CC1C2=CCCC2C1C | false | CC1C(C)C2CCCC12 | C1=C2CCC2CC1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
118,099 | 2.67122 | 1.0253 | 0.84256 | 1.5485 | 82.66 | -0.2475 | 0.0739 | 0.3213 | 1,483.2274 | 0.202544 | -425.408408 | -425.397603 | -425.396659 | -425.444617 | 39.798 | CCOC(C)C1(O)CC1 | CCOC(C)C1(O)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
95,392 | 2.20009 | 1.72553 | 1.154 | 1.0772 | 78.25 | -0.2264 | -0.0558 | 0.1706 | 1,111.8811 | 0.160726 | -419.253564 | -419.244843 | -419.243899 | -419.286669 | 33.525 | CC1CCN=C(N)C1=O | CC1CCN=C(N)C1=O | true | CC1CCCC(C)C1C | O=C1C=NCCC1 | 126.159 | 35.2774 | -0.0475 | 3 | 1 |
26,424 | 2.89251 | 1.34157 | 0.94685 | 1.8446 | 79.57 | -0.1976 | -0.0353 | 0.1623 | 1,219.9892 | 0.148021 | -401.999925 | -401.99138 | -401.990436 | -402.034208 | 31.672 | CC(C=O)C1=CC=CN1 | CC(C=O)c1ccc[nH]1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 123.155 | 35.2717 | 1.3171 | 1 | 1 |
104,640 | 2.57559 | 1.22357 | 0.98279 | 1.4013 | 82.84 | -0.2131 | 0.0356 | 0.2487 | 1,296.96 | 0.167742 | -403.070598 | -403.060701 | -403.059757 | -403.105155 | 36.433 | COC1(CN(C)C1)C#C | C#CC1(OC)CN(C)C1 | false | CCC1(CC)CC(C)C1 | C1CNC1 | 125.171 | 36.07 | -0.0498 | 2 | 0 |
47,480 | 2.80645 | 1.40708 | 1.08747 | 3.1552 | 80.52 | -0.2538 | 0.0254 | 0.2792 | 1,159.863 | 0.172958 | -403.159201 | -403.151159 | -403.150215 | -403.191842 | 31.736 | N=C1CC2(CC2)CCO1 | N=C1CC2(CCO1)CC2 | false | CC1CCCC2(CC2)C1 | N=C1CC2(CCO1)CC2 | 125.171 | 34.5797 | 1.55427 | 2 | 1 |
125,542 | 5.13787 | 1.31421 | 1.06035 | 3.1445 | 78.28 | -0.2285 | -0.0365 | 0.192 | 1,102.9416 | 0.127241 | -396.9735 | -396.966335 | -396.965391 | -397.005249 | 27.085 | CC1=NN2CC=CC2=N1 | Cc1nc2n(n1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cc2ncnn2C1 | 121.143 | 33.793 | 0.61332 | 3 | 0 |
61,873 | 4.01855 | 0.70505 | 0.68435 | 1.191 | 77.26 | -0.2379 | -0.038 | 0.1999 | 1,670.316 | 0.166254 | -440.292126 | -440.281285 | -440.280341 | -440.32963 | 36.976 | CN(CC=O)CC(C)=O | CC(=O)CN(C)CC=O | false | CCCC(C)CC(C)C | 129.159 | 34.242 | -0.2939 | 3 | 0 | |
88,120 | 2.57771 | 1.43834 | 1.09343 | 2.3235 | 76.66 | -0.24 | -0.0217 | 0.2183 | 1,159.1973 | 0.158902 | -423.039772 | -423.031154 | -423.03021 | -423.0732 | 32.139 | CC1CC11COCC1=O | CC1CC12COCC2=O | false | CC1CCCC12CC2C | O=C1COCC12CC2 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
55,672 | 3.055 | 1.00041 | 0.86596 | 7.47 | 68.33 | -0.2529 | -0.0445 | 0.2084 | 1,347.5992 | 0.120339 | -475.074298 | -475.064421 | -475.063477 | -475.110748 | 32.881 | CC(=O)CN(C=O)C=O | CC(=O)CN(C=O)C=O | true | CCC(CC)CC(C)C | 129.115 | 29.515 | -0.8098 | 3 | 0 | |
115,268 | 3.29455 | 0.88866 | 0.85431 | 1.2568 | 88.65 | -0.2617 | 0.0791 | 0.3409 | 1,524.9285 | 0.22883 | -389.512127 | -389.501895 | -389.500951 | -389.547638 | 39.255 | CC1(C)CCC(CO)C1 | CC1(C)CCC(CO)C1 | true | CCC1CCC(C)(C)C1 | C1CCCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
89,759 | 2.45045 | 1.56115 | 1.14837 | 0.8765 | 75.63 | -0.2575 | 0.0614 | 0.3189 | 1,109.411 | 0.15812 | -422.974542 | -422.966085 | -422.965141 | -423.007566 | 32.889 | OC1CC2(CO2)C11CC1 | OC1CC2(CO2)C12CC2 | false | CC1CC2(CC2)C12CC2 | C1CC12CCC21CO1 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
43,685 | 3.36511 | 1.19223 | 0.90279 | 4.0788 | 74.45 | -0.2407 | -0.0498 | 0.1909 | 1,197.3211 | 0.114442 | -416.852147 | -416.844416 | -416.843471 | -416.884654 | 28.881 | O=C1CC(NC=C1)C#N | N#CC1CC(=O)C=CN1 | false | CCC1CCCC(C)C1 | O=C1C=CNCC1 | 122.127 | 31.3007 | -0.04532 | 3 | 1 |
16,255 | 3.09916 | 2.06711 | 1.56014 | 0.6157 | 63.48 | -0.2406 | 0.0729 | 0.3134 | 853.2251 | 0.143487 | -400.964417 | -400.957077 | -400.956133 | -400.996387 | 27.905 | OC1COCC11CN1 | OC1COCC12CN2 | false | CC1CCCC12CC2 | C1CC2(CN2)CO1 | 115.132 | 27.5595 | -1.2805 | 3 | 2 |
122,452 | 4.35596 | 0.64113 | 0.61499 | 0.7004 | 88.28 | -0.2229 | 0.0869 | 0.3098 | 1,953.0798 | 0.214286 | -405.513542 | -405.502348 | -405.501404 | -405.550483 | 39.951 | COCCN1CC1(C)C | COCCN1CC1(C)C | true | CCCCC1CC1(C)C | C1CN1 | 129.203 | 37.528 | 0.727 | 2 | 0 |
28,577 | 4.8971 | 0.96832 | 0.85366 | 3.6652 | 80.14 | -0.2138 | 0.0257 | 0.2395 | 1,363.4428 | 0.149764 | -398.146643 | -398.138159 | -398.137215 | -398.180902 | 30.868 | CC1=NC=C(N1)C1CN1 | Cc1ncc(C2CN2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1ncc(C2CN2)[nH]1 | 123.159 | 34.0684 | 0.36242 | 2 | 2 |
91,077 | 3.3462 | 1.37599 | 1.20339 | 0.4244 | 88.41 | -0.2164 | 0.021 | 0.2374 | 1,127.8426 | 0.184411 | -349.928917 | -349.921243 | -349.920299 | -349.960717 | 31.603 | CC1CC2C3CC3C=C12 | CC1CC2C1=CC1CC12 | false | CC1CC2C1CC1CC12 | C1=C2CCC2C2CC12 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
118,780 | 2.77503 | 1.04903 | 0.88702 | 1.5615 | 83.48 | -0.2383 | 0.0775 | 0.3157 | 1,440.5206 | 0.201456 | -425.413023 | -425.40193 | -425.400985 | -425.448788 | 41.05 | CCOC1(C)CC1(C)O | CCOC1(C)CC1(C)O | true | CCCC1(C)CC1(C)C | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
3,439 | 4.52042 | 3.00906 | 2.17264 | 1.7843 | 60.76 | -0.2448 | 0.0008 | 0.2456 | 637.9812 | 0.125974 | -308.505718 | -308.499699 | -308.498755 | -308.535243 | 23.372 | CC1C=CC2OC12 | CC1C=CC2OC12 | true | CC1CCC2CC12 | C1=CC2OC2C1 | 96.129 | 26.965 | 0.9597 | 1 | 0 |
96,723 | 2.41455 | 1.20055 | 0.81888 | 3.1348 | 71.67 | -0.2538 | -0.0494 | 0.2043 | 1,341.8389 | 0.121975 | -471.227958 | -471.218072 | -471.217128 | -471.264023 | 34.148 | CN=C(OC=O)C(N)=N | CN=C(OC=O)C(=N)N | false | CCCC(CC)C(C)C | 129.119 | 32.4221 | -0.87633 | 4 | 2 | |
48,187 | 7.50823 | 0.58917 | 0.55004 | 3.3783 | 64.81 | -0.2813 | -0.0994 | 0.1819 | 1,826.7397 | 0.098207 | -473.860258 | -473.850878 | -473.849934 | -473.896692 | 30.501 | O=CC(=O)OCCC#N | N#CCCOC(=O)C=O | false | CCCCCC(C)CC | 127.099 | 27.253 | -0.35782 | 4 | 0 | |
9,399 | 4.71628 | 0.75254 | 0.68231 | 2.8374 | 72.82 | -0.246 | -0.0191 | 0.2269 | 1,622.4382 | 0.174089 | -386.148748 | -386.138482 | -386.137538 | -386.185307 | 34.845 | CC(CCCO)C=O | CC(C=O)CCCO | false | CCCCC(C)CC | 116.16 | 31.5478 | 0.5939 | 2 | 1 | |
75,016 | 3.21428 | 1.44204 | 1.24676 | 1.4191 | 75.43 | -0.219 | 0.06 | 0.2791 | 1,066.3721 | 0.16323 | -419.258231 | -419.250719 | -419.249775 | -419.290224 | 30.068 | NC1=NC2CCCC2O1 | NC1=NC2CCCC2O1 | true | CC1CC2CCCC2C1 | C1=NC2CCCC2O1 | 126.159 | 34.1344 | 0.2524 | 3 | 1 |
108,110 | 3.51806 | 1.36499 | 1.31478 | 2.4838 | 73.73 | -0.2248 | 0.0711 | 0.2959 | 1,041.4238 | 0.161468 | -423.019003 | -423.011612 | -423.010668 | -423.050816 | 29.697 | OCC12CC3CC1C2O3 | OCC12CC3CC1C2O3 | true | CCC12CC3CC1C2C3 | C1C2CC3C1C3O2 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
113,714 | 2.44023 | 1.02748 | 0.79919 | 2.9424 | 79.81 | -0.2691 | 0.0343 | 0.3033 | 1,460.7986 | 0.16964 | -403.146041 | -403.135912 | -403.134968 | -403.18187 | 36.189 | CC(C#N)C1CC1CO | CC(C#N)C1CC1CO | true | CCC(C)C1CC1CC | C1CC1 | 125.171 | 33.4598 | 0.77448 | 2 | 1 |
43,728 | 4.36656 | 1.04531 | 0.99854 | 2.9586 | 81.87 | -0.2329 | -0.0175 | 0.2154 | 1,234.345 | 0.159287 | -385.912762 | -385.904797 | -385.903853 | -385.945855 | 31.095 | O=C1CC2(C1)CCC=C2 | O=C1CC2(C=CCC2)C1 | false | CC1CC2(CCCC2)C1 | O=C1CC2(C=CCC2)C1 | 122.167 | 35.048 | 1.6857 | 1 | 0 |
42,688 | 3.15268 | 1.77553 | 1.76357 | 2.1972 | 67.21 | -0.2231 | -0.0392 | 0.1839 | 846.1802 | 0.127232 | -437.856953 | -437.85088 | -437.849935 | -437.887227 | 25.233 | O=C1C2C3CN2CC1O3 | O=C1C2CN3CC(O2)C13 | false | CC1C2CC3CC(C2)C31 | O=C1C2CN3CC(O2)C13 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
93,386 | 3.25146 | 1.38468 | 1.08686 | 3.4492 | 68.65 | -0.2366 | 0.0189 | 0.2555 | 1,085.8281 | 0.138559 | -455.154334 | -455.146529 | -455.145584 | -455.186524 | 30.276 | OC1CNC(=O)C2NC12 | O=C1NCC(O)C2NC12 | false | CC1CCC(C)C2CC12 | O=C1NCCC2NC12 | 128.131 | 29.7282 | -2.1825 | 3 | 3 |
91,678 | 4.19376 | 1.13351 | 1.07803 | 4.2475 | 80.49 | -0.2234 | 0.0305 | 0.2539 | 1,173.6532 | 0.1614 | -382.055502 | -382.047706 | -382.046762 | -382.087594 | 30.577 | CN1CC2CC1C2C#N | CN1CC2CC1C2C#N | true | CCC1C2CC(C)C1C2 | C1NC2CC1C2 | 122.171 | 33.628 | 0.46008 | 2 | 0 |
1,641 | 4.95658 | 2.02275 | 1.45089 | 1.7515 | 56.91 | -0.2363 | -0.0194 | 0.2169 | 807.0653 | 0.113148 | -357.942023 | -357.93399 | -357.933046 | -357.974006 | 28.436 | CN=C(N)C(N)=O | CN=C(N)C(N)=O | true | CCC(C)C(C)C | 101.109 | 26.7408 | -1.5413 | 2 | 2 | |
121,524 | 5.81223 | 0.47387 | 0.44299 | 2.5381 | 85.15 | -0.2547 | -0.0461 | 0.2086 | 2,428.072 | 0.155306 | -423.008415 | -422.997332 | -422.996388 | -423.047668 | 36.5 | COCCC#CC(C)=O | COCCC#CC(C)=O | true | CCCCCCC(C)C | 126.155 | 34.95 | 0.6153 | 2 | 0 | |
105,138 | 2.3875 | 1.22764 | 0.96981 | 3.1759 | 75.29 | -0.2631 | -0.0113 | 0.2518 | 1,224.0492 | 0.124505 | -396.93385 | -396.924693 | -396.923749 | -396.968042 | 32.631 | NCC1(CC1C#N)C#N | N#CC1CC1(C#N)CN | false | CCC1CC1(CC)CC | C1CC1 | 121.143 | 30.8204 | -0.00144 | 3 | 1 |
57,610 | 3.49055 | 0.96065 | 0.91844 | 1.7266 | 84.36 | -0.252 | 0.0483 | 0.3004 | 1,376.4387 | 0.179057 | -387.042419 | -387.032072 | -387.031128 | -387.077838 | 38.932 | CC(O)(CC#C)C1CC1 | C#CCC(C)(O)C1CC1 | false | CCCC(C)(C)C1CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
55,798 | 4.24851 | 0.92791 | 0.84113 | 3.4438 | 82.45 | -0.2402 | 0.0343 | 0.2745 | 1,428.9816 | 0.171337 | -403.133389 | -403.124502 | -403.123558 | -403.170006 | 32.622 | CC(=O)NC1C2CC1C2 | CC(=O)NC1C2CC1C2 | true | CC(C)CC1C2CC1C2 | C1C2CC1C2 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
19,291 | 3.16522 | 1.81653 | 1.41373 | 1.0878 | 74.88 | -0.2407 | 0.0815 | 0.3222 | 971.2043 | 0.176585 | -348.966458 | -348.958048 | -348.957103 | -348.999168 | 31.387 | COC1C2CC2C1C | COC1C(C)C2CC21 | false | CCC1C(C)C2CC12 | C1CC2CC12 | 112.172 | 31.558 | 1.2872 | 1 | 0 |
104,628 | 2.39384 | 1.27493 | 1.00155 | 4.2582 | 79.79 | -0.2727 | 0.0139 | 0.2867 | 1,283.5266 | 0.169182 | -403.159921 | -403.150178 | -403.149234 | -403.194773 | 35.509 | CCC1(CC(C)O1)C#N | CCC1(C#N)CC(C)O1 | false | CCC1(CC)CC(C)C1 | C1COC1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
125,419 | 3.05236 | 1.46772 | 0.99868 | 4.824 | 78.8 | -0.2002 | -0.0596 | 0.1406 | 1,139.1936 | 0.125752 | -430.258618 | -430.250303 | -430.249359 | -430.291533 | 31.619 | CC1=NC(=N)NN=C1N | Cc1nc(=N)[nH]nc1N | false | CC1CCC(C)C(C)C1 | N=c1nccn[nH]1 | 125.135 | 31.3868 | -0.82521 | 4 | 3 |
130,937 | 6.52927 | 0.69426 | 0.66145 | 2.2995 | 69.43 | -0.2657 | -0.0493 | 0.2164 | 1,590.2559 | 0.110974 | -453.932547 | -453.924144 | -453.9232 | -453.967578 | 28.633 | O=CCCC1=CN=NO1 | O=CCCc1cnno1 | false | CCCCC1CCCC1 | c1conn1 | 126.115 | 28.683 | 0.2011 | 4 | 0 |
38,142 | 2.84609 | 1.882 | 1.37019 | 2.6212 | 71.75 | -0.2458 | -0.0138 | 0.232 | 940.4834 | 0.13834 | -421.791536 | -421.784739 | -421.783794 | -421.82309 | 26.835 | C1OC2C=CC3OC3C12 | C1=CC2OC2C2COC12 | false | C1CC2CC2C2CCC12 | C1=CC2OC2C2COC12 | 124.139 | 31.031 | 0.3386 | 2 | 0 |
114,284 | 3.65034 | 1.17058 | 1.0531 | 3.1202 | 72.28 | -0.2498 | 0.0131 | 0.2629 | 1,174.9571 | 0.149225 | -439.057412 | -439.049597 | -439.048653 | -439.089993 | 29.982 | OCC1OC2=NCCC12 | OCC1OC2=NCCC21 | false | CCC1CC2CCCC12 | C1CC2COC2=N1 | 127.143 | 32.3678 | -0.2041 | 3 | 1 |
122,044 | 2.53852 | 0.9131 | 0.77452 | 2.1264 | 76.15 | -0.224 | -0.0302 | 0.1938 | 1,507.7385 | 0.144005 | -439.030688 | -439.020236 | -439.019292 | -439.067226 | 36.27 | OCCNC(C=O)C#C | C#CC(C=O)NCCO | false | CCCCC(CC)CC | 127.143 | 33.7735 | -1.231 | 3 | 2 | |
73,956 | 2.54379 | 1.41196 | 0.94393 | 1.4315 | 88.3 | -0.2235 | -0.0142 | 0.2092 | 1,243.5004 | 0.158593 | -385.876111 | -385.867164 | -385.86622 | -385.909495 | 33.869 | CC1=C(COCC1)C#C | C#CC1=C(C)CCOC1 | false | CCC1CCCCC1C | C1=CCOCC1 | 122.167 | 36.969 | 1.3564 | 1 | 0 |
119,824 | 4.81752 | 0.74377 | 0.6745 | 2.8857 | 75.87 | -0.2103 | -0.0007 | 0.2096 | 1,613.038 | 0.147336 | -439.12785 | -439.118672 | -439.117728 | -439.162653 | 33.109 | OCCC1=CNC(=O)C1 | O=C1CC(CCO)=CN1 | false | CCCC1CCC(C)C1 | O=C1CC=CN1 | 127.143 | 32.5455 | -0.2274 | 2 | 2 |
40,821 | 3.59952 | 1.00465 | 0.84313 | 1.3528 | 85.8 | -0.239 | 0.0921 | 0.3311 | 1,433.1133 | 0.208077 | -388.290191 | -388.281637 | -388.280693 | -388.323557 | 33.681 | C1CC1C1CCCOC1 | C1COCC(C2CC2)C1 | false | C1CCC(C2CC2)CC1 | C1COCC(C2CC2)C1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
93,978 | 4.47448 | 1.0021 | 0.84696 | 4.142 | 75.82 | -0.2547 | -0.0607 | 0.194 | 1,346.0721 | 0.14772 | -439.112812 | -439.104217 | -439.103273 | -439.146297 | 31.352 | CC1COC(C=O)=NC1 | CC1CN=C(C=O)OC1 | false | CCC1CCC(C)CC1 | C1=NCCCO1 | 127.143 | 33.482 | 0.2501 | 3 | 0 |
41,593 | 2.99704 | 1.56334 | 1.40685 | 1.6728 | 80.45 | -0.2408 | 0.0692 | 0.31 | 1,026.9028 | 0.186261 | -387.066866 | -387.059773 | -387.058829 | -387.098598 | 29.176 | C1OC2C1C1CCCC21 | C1CC2C(C1)C1OCC21 | false | C1CC2C(C1)C1CCC21 | C1CC2C(C1)C1OCC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
81,475 | 3.29334 | 1.52019 | 1.4528 | 1.5694 | 80.45 | -0.2427 | 0.0755 | 0.3182 | 1,001.9965 | 0.186662 | -387.026678 | -387.019777 | -387.018833 | -387.057426 | 30.142 | OC1C2CC1C1CC2C1 | OC1C2CC1C1CC2C1 | true | CC1C2CC1C1CC2C1 | C1C2CC1C1CC2C1 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
78,925 | 4.39281 | 1.37848 | 1.35418 | 0.27 | 74.16 | -0.216 | 0.0716 | 0.2877 | 1,000.0099 | 0.148046 | -401.849287 | -401.842064 | -401.84112 | -401.880439 | 29.637 | CC1C2C3C4N1C2C34O | CC1C2C3C4N1C2C34O | true | CC1C2C3C1C1C2C31C | C1C2C3C4C2N1C34 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
117,112 | 2.90636 | 0.984 | 0.82292 | 1.5656 | 78.44 | -0.2577 | 0.0058 | 0.2635 | 1,466.68 | 0.155717 | -423.033503 | -423.022959 | -423.022014 | -423.070419 | 36.927 | CCOC(=O)C(C)C#C | C#CC(C)C(=O)OCC | false | CCCC(C)C(C)CC | 126.155 | 34.63 | 0.8188 | 2 | 0 |
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