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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
127,595 | 2.05151 | 1.93769 | 1.00398 | 1.9651 | 83.74 | -0.1951 | -0.0094 | 0.1857 | 1,134.0332 | 0.124365 | -396.917619 | -396.908517 | -396.907573 | -396.952528 | 32.821 | CN1N=CC(N)=C1C#C | C#Cc1c(N)cnn1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 121.143 | 35.5554 | -0.0164 | 3 | 1 |
63,410 | 3.13037 | 1.17392 | 1.03768 | 3.2469 | 72.36 | -0.2565 | -0.0323 | 0.2241 | 1,190.0559 | 0.134335 | -455.164735 | -455.155439 | -455.154495 | -455.19896 | 33.261 | CC1(O)CN(C=O)C1=N | CC1(O)CN(C=O)C1=N | true | CCC1CC(C)(C)C1C | N=C1CCN1 | 128.131 | 31.1205 | -0.81333 | 3 | 2 |
61,861 | 2.00337 | 1.16744 | 0.83229 | 5.2948 | 73.66 | -0.259 | -0.0253 | 0.2337 | 1,429.9879 | 0.154808 | -460.215985 | -460.205409 | -460.204465 | -460.252975 | 36.157 | CC(CC(C)=O)OC=O | CC(=O)CC(C)OC=O | false | CCCC(C)CC(C)C | 130.143 | 31.909 | 0.527 | 3 | 0 | |
3,626 | 5.74208 | 3.81153 | 3.58683 | 0.2026 | 50.7 | -0.2482 | 0.0568 | 0.3049 | 456.6318 | 0.092211 | -323.268818 | -323.264641 | -323.263697 | -323.296466 | 17.318 | O1C2C3C4C1C2N34 | O1C2C3C1C1C2N31 | false | C1C2C3C1C1C2C31 | O1C2C3C1C1C2N31 | 95.101 | 21.864 | -0.7976 | 2 | 0 |
128,040 | 6.55377 | 0.75153 | 0.69008 | 2.7878 | 72.56 | -0.2504 | -0.0248 | 0.2256 | 1,569.022 | 0.1117 | -453.916446 | -453.90824 | -453.907295 | -453.950417 | 28.816 | CN=COC1=CON=C1 | CN=COc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 126.115 | 31.547 | 0.7115 | 4 | 0 |
26,408 | 4.22573 | 0.90904 | 0.84449 | 2.7292 | 82.49 | -0.1761 | 0.0407 | 0.2168 | 1,440.2842 | 0.172027 | -399.369318 | -399.360092 | -399.359148 | -399.403661 | 34.679 | CC(C)NC1=CNC=N1 | CC(C)Nc1c[nH]cn1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 125.175 | 37.3464 | 1.23 | 2 | 2 |
17,807 | 4.49521 | 1.71636 | 1.53973 | 3.2407 | 65.67 | -0.2312 | 0.0434 | 0.2746 | 855.821 | 0.132104 | -379.88696 | -379.88007 | -379.879126 | -379.918119 | 26.814 | NC(=O)N1C2CC1C2 | NC(=O)N1C2CC1C2 | true | CC(C)C1C2CC1C2 | C1C2CC1N2 | 112.132 | 28.2324 | -0.0883 | 1 | 1 |
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 |
82,458 | 2.42281 | 1.78542 | 1.39655 | 3.5102 | 67.17 | -0.2287 | 0.0542 | 0.2829 | 966.2141 | 0.13502 | -458.898587 | -458.890544 | -458.8896 | -458.930449 | 32.224 | OC1C2CC3(O)C2C13O | OC1C2CC3(O)C2C13O | true | CC1C2CC3(C)C2C13C | C1C2CC3C1C23 | 128.127 | 27.5034 | -1.5272 | 3 | 3 |
117,476 | 3.02392 | 0.76944 | 0.67174 | 3.5365 | 71.08 | -0.2513 | -0.033 | 0.2183 | 1,663.9993 | 0.144864 | -476.245257 | -476.235008 | -476.234064 | -476.282327 | 34.484 | COCC(=O)NCC=O | COCC(=O)NCC=O | true | CCCCC(C)CCC | 131.131 | 30.9497 | -1.0521 | 3 | 1 | |
123,160 | 7.47912 | 0.45723 | 0.44616 | 2.3514 | 84.8 | -0.255 | 0.0861 | 0.3411 | 2,509.5915 | 0.203281 | -425.397602 | -425.386752 | -425.385808 | -425.435506 | 37.427 | CCCCOCC1CO1 | CCCCOCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
70,058 | 3.04722 | 1.58522 | 1.27821 | 1.2069 | 85.19 | -0.2204 | 0.0146 | 0.2349 | 1,059.4683 | 0.172766 | -365.971031 | -365.963452 | -365.962507 | -366.002557 | 31.137 | CC12NC1C=C1CCC21 | CC12NC1C=C1CCC12 | false | CC12CC1CC1CCC12 | C1=C2CCC2C2NC12 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
91,341 | 2.98835 | 1.39154 | 1.16319 | 1.1158 | 79.41 | -0.2359 | 0.026 | 0.2619 | 1,148.3799 | 0.171688 | -403.172428 | -403.16402 | -403.163076 | -403.205508 | 32.124 | CC1CC2OC(C)=NC12 | CC1=NC2C(C)CC2O1 | false | CC1CC2CC(C)C2C1 | C1=NC2CCC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
21,266 | 3.4422 | 1.90705 | 1.23869 | 2.7156 | 64.07 | -0.1859 | 0.039 | 0.2249 | 935.8905 | 0.12011 | -395.980703 | -395.972683 | -395.971739 | -396.013046 | 28.899 | COC1=CNN=C1N | COc1c[nH]nc1N | false | CCC1CCCC1C | c1cn[nH]c1 | 113.12 | 29.5521 | 0.0005 | 3 | 2 |
83,449 | 2.90148 | 1.18746 | 1.05994 | 4.172 | 79.92 | -0.2485 | 0.0317 | 0.2802 | 1,211.5004 | 0.159161 | -382.041502 | -382.032705 | -382.031761 | -382.075414 | 32.703 | CN1C2CCC12CC#N | CN1C2CCC21CC#N | false | CCCC12CCC1C2C | C1CC2NC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
89,392 | 2.6454 | 1.43303 | 1.17579 | 3.5743 | 79.25 | -0.2263 | -0.0159 | 0.2104 | 1,143.5202 | 0.171132 | -403.165514 | -403.156779 | -403.155834 | -403.198568 | 33.669 | CC1CC2(C)NC2C1=O | CC1CC2(C)NC2C1=O | true | CC1CC2(C)CC2C1C | O=C1CCC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
12,325 | 3.19608 | 2.34296 | 1.42597 | 1.9965 | 60.5 | -0.2433 | -0.045 | 0.1984 | 828.0618 | 0.109447 | -415.906226 | -415.899388 | -415.898444 | -415.937116 | 25.959 | NC1=NCCOC1=O | NC1=NCCOC1=O | true | CC1CCCCC1C | O=C1C=NCCO1 | 114.104 | 27.4484 | -1.0996 | 4 | 1 |
82,264 | 3.21969 | 1.40491 | 1.08228 | 3.2101 | 72.79 | -0.2544 | -0.0649 | 0.1895 | 1,065.4361 | 0.114172 | -416.799128 | -416.791531 | -416.790586 | -416.8313 | 28.752 | NC1C2OC2C=C1C#N | N#CC1=CC2OC2C1N | false | CCC1CC2CC2C1C | C1=CC2OC2C1 | 122.127 | 30.3324 | -0.45532 | 3 | 1 |
85,229 | 2.63943 | 1.46314 | 1.08333 | 3.0214 | 82.7 | -0.2331 | -0.0062 | 0.2269 | 1,188.7338 | 0.182327 | -387.127813 | -387.118855 | -387.117911 | -387.161071 | 34.602 | CC1CC(=O)C2(C)CC12 | CC1CC(=O)C2(C)CC12 | true | CC1CC(C)C2(C)CC12 | O=C1CCC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
87,202 | 3.77819 | 0.84053 | 0.8033 | 1.1985 | 85.9 | -0.2491 | 0.0797 | 0.3288 | 1,542.0002 | 0.204364 | -388.261281 | -388.251284 | -388.25034 | -388.296356 | 38.031 | CC1(CC2CC2)CC1O | CC1(CC2CC2)CC1O | true | CC1CC1(C)CC1CC1 | C1CC1CC1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
103,066 | 2.03805 | 1.38262 | 1.13049 | 2.2826 | 74.86 | -0.231 | 0.0457 | 0.2767 | 1,215.0242 | 0.179121 | -461.34032 | -461.329576 | -461.328632 | -461.375388 | 39.945 | CC1(C)C(O)C1(O)CO | CC1(C)C(O)C1(O)CO | true | CCC1(C)C(C)C1(C)C | C1CC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
44,282 | 3.55446 | 1.90235 | 1.50313 | 5.2389 | 67.44 | -0.2369 | 0.0335 | 0.2704 | 850.7779 | 0.114956 | -416.763729 | -416.757513 | -416.756569 | -416.794486 | 25.552 | O=C1NC2C3C2C2C3N12 | O=C1NC2C3C2C2C3N12 | true | CC1CC2C3C2C2C1C32 | O=C1NC2C3C2C2C3N12 | 122.127 | 28.7147 | -0.6094 | 1 | 1 |
84,395 | 2.23501 | 1.59896 | 1.15564 | 2.8321 | 76.16 | -0.246 | -0.018 | 0.228 | 1,111.6909 | 0.158301 | -423.041916 | -423.03293 | -423.031986 | -423.075669 | 33.537 | CC1C=CC(O)C1C=O | CC1C=CC(O)C1C=O | true | CCC1C(C)CCC1C | C1=CCCC1 | 126.155 | 33.8648 | 0.3683 | 2 | 1 |
20,389 | 4.90468 | 2.06435 | 1.48824 | 4.1989 | 63.64 | -0.2036 | 0.0109 | 0.2145 | 793.9513 | 0.11082 | -378.706255 | -378.700313 | -378.699368 | -378.736277 | 22.941 | C1CC2=C(N1)ON=C2 | c1noc2c1CCN2 | false | C1CC2CCCC2C1 | c1noc2c1CCN2 | 110.116 | 28.6967 | 0.6426 | 3 | 1 |
34,440 | 3.06417 | 1.74901 | 1.27863 | 4.7001 | 69.06 | -0.2446 | 0.0128 | 0.2575 | 942.9609 | 0.114583 | -416.742267 | -416.735604 | -416.73466 | -416.77329 | 26.436 | N#CC12CNC3C1OC23 | N#CC12CNC3C1OC32 | false | CCC12CCC3C1CC32 | C1NC2C3OC2C13 | 122.127 | 28.4977 | -0.75082 | 3 | 1 |
66,136 | 2.56083 | 1.45046 | 1.42049 | 1.8149 | 71.57 | -0.2402 | -0.0293 | 0.2109 | 1,031.497 | 0.146754 | -439.071373 | -439.062946 | -439.062002 | -439.10467 | 31.484 | CC1(OCC2NC12)C=O | CC1(C=O)OCC2NC21 | false | CCC1(C)CCC2CC21 | C1OCC2NC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
35,866 | 2.34737 | 1.68263 | 1.12497 | 3.0014 | 75.56 | -0.2547 | 0.027 | 0.2817 | 1,091.8256 | 0.14866 | -401.953722 | -401.945491 | -401.944547 | -401.987643 | 30.683 | N#CC1CCOC11CC1 | N#CC1CCOC12CC2 | false | CCC1CCCC12CC2 | C1COC2(C1)CC2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
62,836 | 2.52478 | 1.74971 | 1.47252 | 1.8173 | 87.33 | -0.2036 | 0.0532 | 0.2569 | 1,034.7758 | 0.194198 | -367.053399 | -367.045214 | -367.04427 | -367.085186 | 34.29 | CC1(C)N2CC11CCC21 | CC1(C)N2CC13CCC23 | false | CC1(C)C2CC13CCC23 | C1CC23CN(C2)C13 | 123.199 | 36.24 | 1.243 | 1 | 0 |
126,357 | 5.59559 | 0.90659 | 0.82893 | 1.8871 | 76.72 | -0.2673 | -0.0437 | 0.2235 | 1,374.4839 | 0.111646 | -416.785464 | -416.777036 | -416.776092 | -416.819632 | 30.037 | CCC1=NC(=NO1)C#C | C#Cc1noc(CC)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 122.127 | 31.611 | 0.6133 | 3 | 0 |
18,776 | 4.19961 | 2.42093 | 2.1187 | 0.3206 | 62.39 | -0.2429 | 0.0606 | 0.3035 | 694.6136 | 0.119801 | -362.567109 | -362.56128 | -362.560336 | -362.596749 | 23.536 | CC12C3C4OC1C4N23 | CC12C3OC4C3N1C42 | false | CC12C3CC4C3C1C42 | O1C2C3C1C1C2N31 | 109.128 | 26.481 | -0.4075 | 2 | 0 |
78,792 | 2.17792 | 1.89221 | 1.64427 | 2.9937 | 67.58 | -0.2499 | -0.0012 | 0.2487 | 924.0329 | 0.123285 | -437.844582 | -437.836784 | -437.83584 | -437.876585 | 30.024 | CC1C2C3N2C(=O)C13O | CC1C2C3N2C(=O)C13O | true | CC1C2C3C(C)C1(C)C23 | O=C1C2CC3C2N13 | 125.127 | 28.5358 | -1.0398 | 2 | 1 |
23,843 | 5.97828 | 1.62718 | 1.27905 | 0.537 | 51.95 | -0.2609 | -0.1006 | 0.1603 | 815.3785 | 0.061672 | -454.765739 | -454.759957 | -454.759013 | -454.795892 | 21.287 | FC1=NNC(=O)C=N1 | O=c1cnc(F)n[nH]1 | false | CC1CCC(C)CC1 | O=c1cncn[nH]1 | 115.067 | 22.6107 | -0.696 | 3 | 1 |
95,129 | 2.53087 | 1.54147 | 1.13767 | 2.4004 | 72.49 | -0.2511 | -0.037 | 0.2141 | 1,092.0428 | 0.148635 | -439.085433 | -439.077296 | -439.076352 | -439.118139 | 31.047 | OC1CCC2NC12C=O | O=CC12NC1CCC2O | false | CCC12CC1CCC2C | C1CC2NC2C1 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
39,508 | 2.13737 | 1.80778 | 1.27348 | 1.2751 | 81.49 | -0.2333 | 0.0674 | 0.3007 | 1,094.5043 | 0.197751 | -404.318008 | -404.309949 | -404.309005 | -404.350215 | 32.472 | C1CCC2NC2COC1 | C1CCC2NC2COC1 | true | C1CCCC2CC2CC1 | C1CCC2NC2COC1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
13,470 | 3.31528 | 1.90161 | 1.2365 | 3.4306 | 69.11 | -0.2491 | -0.0143 | 0.2348 | 951.6048 | 0.130379 | -379.958123 | -379.95004 | -379.949096 | -379.991095 | 28.607 | CC(=O)N1CCC1=N | CC(=O)N1CCC1=N | true | CC(C)C1CCC1C | N=C1CCN1 | 112.132 | 29.7307 | 0.21587 | 2 | 1 |
77,068 | 2.90487 | 1.17774 | 1.04356 | 4.046 | 79.82 | -0.247 | 0.0185 | 0.2655 | 1,235.6978 | 0.170665 | -399.322204 | -399.312491 | -399.311546 | -399.356485 | 36.542 | CC1(C)NC(C#N)C1N | CC1(C)NC(C#N)C1N | true | CCC1CC(C)(C)C1C | C1CNC1 | 125.175 | 34.5911 | -0.41232 | 3 | 2 |
21,701 | 3.53044 | 2.49126 | 1.46083 | 3.9104 | 54.27 | -0.2653 | -0.1059 | 0.1594 | 744.383 | 0.059052 | -446.699043 | -446.6923 | -446.691356 | -446.730294 | 24.021 | NC1=NON=NC1=O | Nc1nonnc1=O | false | CC1CCCCC1C | O=c1cnonn1 | 114.064 | 22.7754 | -1.593 | 6 | 1 |
12,042 | 3.97845 | 1.73762 | 1.53725 | 3.3107 | 65.23 | -0.252 | 0.0159 | 0.2679 | 848.1231 | 0.119967 | -358.795299 | -358.788053 | -358.787109 | -358.826552 | 27.356 | NC1(CN2CC12)C#N | N#CC1(N)CN2CC21 | false | CCC1(C)CC2CC21 | C1CN2CC12 | 109.132 | 27.8924 | -1.09472 | 3 | 1 |
10,512 | 2.75684 | 1.91435 | 1.3809 | 3.4742 | 64.66 | -0.2493 | -0.0379 | 0.2113 | 930.416 | 0.141407 | -400.977205 | -400.969042 | -400.968098 | -401.009977 | 29.807 | OCC1(CC=O)CN1 | O=CCC1(CO)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 115.132 | 28.5005 | -1.0903 | 3 | 2 |
108,334 | 2.72161 | 1.55757 | 1.27833 | 0.6143 | 77.65 | -0.2305 | 0.0493 | 0.2798 | 1,076.9531 | 0.17117 | -403.071807 | -403.063795 | -403.062851 | -403.104158 | 31.652 | CCC12COC1C1CN21 | CCC12COC1C1CN12 | false | CCC12CCC1C1CC12 | C1OC2C1N1CC21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
72,055 | 2.49789 | 1.65672 | 1.29444 | 4.0943 | 75.41 | -0.2275 | 0.0138 | 0.2413 | 1,005.1937 | 0.126649 | -396.86654 | -396.859102 | -396.858158 | -396.898318 | 29.248 | NC12CC3NC1C23C#N | N#CC12C3CC1(N)C2N3 | false | CCC12C3CC1C2(C)C3 | C1C2NC3C1C23 | 121.143 | 30.2931 | -1.04842 | 3 | 2 |
74,006 | 2.52655 | 1.58798 | 1.18592 | 1.502 | 86.73 | -0.2176 | 0.0145 | 0.2321 | 1,142.7191 | 0.181898 | -387.077417 | -387.068575 | -387.06763 | -387.110436 | 34.219 | CC1=C2CCC2(C)OC1 | CC1=C2CCC2(C)OC1 | true | CC1CCC2(C)CCC12 | C1=C2CCC2OC1 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
109,188 | 3.47052 | 0.90913 | 0.77911 | 4.3623 | 86.3 | -0.2472 | 0.0116 | 0.2589 | 1,498.2991 | 0.171788 | -366.054425 | -366.04533 | -366.044386 | -366.088869 | 33.509 | CCC1=CCC(C1)C#N | CCC1=CCC(C#N)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
99,561 | 2.20377 | 1.30418 | 0.86891 | 5.5969 | 73.61 | -0.3053 | -0.0047 | 0.3007 | 1,307.8566 | 0.133753 | -418.020818 | -418.010743 | -418.009799 | -418.056368 | 34.508 | COC(C#N)C(C)C#N | COC(C#N)C(C)C#N | true | CCC(C)C(CC)CC | 124.143 | 31.187 | 0.68466 | 3 | 0 | |
17,374 | 3.66915 | 1.49858 | 1.22986 | 0.2251 | 81.34 | -0.2485 | 0.0847 | 0.3332 | 1,084.8728 | 0.200431 | -313.048782 | -313.04031 | -313.039366 | -313.081403 | 32.926 | CC(C)C1CC2CC12 | CC(C)C1CC2CC21 | false | CC(C)C1CC2CC21 | C1CC2CC12 | 110.2 | 34.542 | 2.2984 | 0 | 0 |
46,207 | 3.00351 | 1.58602 | 1.24538 | 1.9055 | 77.52 | -0.2402 | -0.0312 | 0.2091 | 1,039.1092 | 0.147846 | -401.90906 | -401.901322 | -401.900377 | -401.941536 | 29.799 | O=C1CCC11C2CCN12 | O=C1CCC12C1CCN12 | false | CC1CCC12C1CCC12 | O=C1CCC12C1CCN12 | 123.155 | 32.083 | 0.176 | 2 | 0 |
99,676 | 2.57343 | 1.20427 | 0.87405 | 4.7509 | 72.85 | -0.2644 | 0.0104 | 0.2748 | 1,323.5912 | 0.146289 | -439.058868 | -439.049403 | -439.048458 | -439.094276 | 32.556 | COC(C#N)C1CCO1 | COC(C#N)C1CCO1 | true | CCC(CC)C1CCC1 | C1COC1 | 127.143 | 30.767 | 0.31388 | 3 | 0 |
91,477 | 2.58518 | 1.64449 | 1.23847 | 5.1536 | 76.25 | -0.2779 | 0.0313 | 0.3092 | 1,035.7152 | 0.149543 | -401.954688 | -401.946921 | -401.945976 | -401.986731 | 30.567 | OC1CC2CC1(C2)C#N | N#CC12CC(CC1O)C2 | false | CCC12CC(CC1C)C2 | C1CC2CC1C2 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
43,499 | 1.91569 | 1.86878 | 0.99563 | 2.0801 | 69.75 | -0.2583 | -0.0385 | 0.2197 | 1,119.7309 | 0.113594 | -454.018536 | -454.01076 | -454.009816 | -454.051607 | 28.827 | N=C1CC(=O)CC(=O)N1 | N=C1CC(=O)CC(=O)N1 | true | CC1CC(C)CC(C)C1 | N=C1CC(=O)CC(=O)N1 | 126.115 | 30.1104 | -0.55723 | 3 | 2 |
102,394 | 1.83085 | 1.5333 | 1.11462 | 4.0693 | 68.28 | -0.2733 | 0.0127 | 0.286 | 1,171.9294 | 0.144937 | -476.200936 | -476.190683 | -476.189739 | -476.235982 | 36.434 | COC(CO)(CO)C#N | COC(C#N)(CO)CO | false | CCC(CC)(CC)CC | 131.131 | 29.5246 | -1.12022 | 4 | 2 | |
85,440 | 2.55035 | 1.43583 | 1.08942 | 3.84 | 79.23 | -0.2358 | 0.038 | 0.2737 | 1,168.7202 | 0.171947 | -403.190389 | -403.181887 | -403.180943 | -403.223455 | 33.232 | CC1NC(=O)CC11CC1 | CC1NC(=O)CC12CC2 | false | CC1CC(C)C2(CC2)C1 | O=C1CC2(CC2)CN1 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
47,832 | 2.60696 | 1.79585 | 1.18447 | 4.6816 | 61.95 | -0.2734 | -0.0255 | 0.2479 | 991.627 | 0.113427 | -494.89473 | -494.887414 | -494.886469 | -494.927286 | 26.924 | O=C1OCOCC2OC12 | O=C1OCOCC2OC12 | true | CC1CCCCC2CC12 | O=C1OCOCC2OC12 | 130.099 | 25.572 | -0.7153 | 4 | 0 |
85,159 | 2.08167 | 1.76067 | 1.05714 | 1.9501 | 69.27 | -0.2477 | 0.0141 | 0.2618 | 1,116.1131 | 0.13598 | -455.209428 | -455.200471 | -455.199527 | -455.243437 | 32.998 | CC1NC(=O)C1C(N)=O | CC1NC(=O)C1C(N)=O | true | CC(C)C1C(C)CC1C | O=C1CCN1 | 128.131 | 30.2891 | -1.3938 | 2 | 2 |
1,941 | 8.25538 | 1.68472 | 1.59494 | 3.8907 | 53.22 | -0.2784 | 0.0006 | 0.279 | 741.7742 | 0.077382 | -343.240623 | -343.23439 | -343.233446 | -343.270891 | 22.38 | O=C1CC(O1)C#C | C#CC1CC(=O)O1 | false | CCC1CC(C)C1 | O=C1CCO1 | 96.085 | 23.33 | -0.0649 | 2 | 0 |
22,001 | 3.51089 | 1.23681 | 0.91461 | 1.237 | 90.77 | -0.1925 | -0.0664 | 0.1261 | 1,212.7176 | 0.126654 | -400.735151 | -400.727601 | -400.726657 | -400.767432 | 29.239 | ON=C1C=CC=CC=C1 | ON=c1cccccc1 | false | CCC1CCCCCC1 | N=c1cccccc1 | 121.139 | 33.7915 | 0.9765 | 2 | 1 |
9,885 | 4.49677 | 1.11515 | 1.05081 | 3.6597 | 73.18 | -0.2478 | 0.0331 | 0.2809 | 1,180.8223 | 0.164897 | -365.082004 | -365.073098 | -365.072154 | -365.116439 | 32.191 | CC1(CNC=O)CC1 | CC1(CNC=O)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 113.16 | 31.4077 | 0.5325 | 1 | 1 |
63,348 | 2.60235 | 1.45149 | 1.15718 | 1.3141 | 65.81 | -0.2613 | -0.0273 | 0.234 | 1,072.857 | 0.123867 | -475.110014 | -475.101602 | -475.100658 | -475.143245 | 31.564 | CC1(O)CC(=O)NC1=O | CC1(O)CC(=O)NC1=O | true | CC1CC(C)C(C)(C)C1 | O=C1CCC(=O)N1 | 129.115 | 28.3905 | -1.2161 | 3 | 2 |
83,812 | 2.19511 | 1.77462 | 1.3988 | 2.1349 | 76.74 | -0.2214 | 0.0084 | 0.2299 | 1,031.1337 | 0.159274 | -423.007778 | -422.999476 | -422.998532 | -423.040145 | 32.582 | CC12C=CCOC1C2O | CC12C=CCOC1C2O | true | CC1C2CCCCC12C | C1=CC2CC2OC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
30,104 | 3.7022 | 1.06159 | 1.05566 | 4.9498 | 79.07 | -0.2111 | 0.0289 | 0.24 | 1,222.4599 | 0.150156 | -398.143102 | -398.134993 | -398.134049 | -398.176422 | 30.439 | CC1NC1C1=CN=CN1 | CC1NC1c1cnc[nH]1 | false | CC1CC1C1CCCC1 | c1ncc(C2CN2)[nH]1 | 123.159 | 33.9264 | 0.4425 | 2 | 2 |
61,763 | 2.53197 | 1.06845 | 0.96388 | 4.179 | 79.74 | -0.2432 | 0.0383 | 0.2815 | 1,360.2064 | 0.19115 | -441.52441 | -441.513421 | -441.512477 | -441.560576 | 40.428 | CC(NC=O)C(C)(C)O | CC(NC=O)C(C)(C)O | true | CCCC(C)C(C)(C)C | 131.175 | 34.9595 | -0.1082 | 2 | 2 | |
51,828 | 2.86189 | 1.22189 | 0.98572 | 4.5823 | 67.45 | -0.2752 | -0.0103 | 0.2648 | 1,189.6853 | 0.124712 | -475.059768 | -475.051528 | -475.050583 | -475.093618 | 29.174 | N=C1OCCC1OC=O | N=C1OCCC1OC=O | true | CCCC1CCCC1C | N=C1CCCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
75,639 | 2.01086 | 1.87545 | 1.19095 | 2.877 | 78.79 | -0.2202 | 0.0173 | 0.2375 | 1,104.0125 | 0.157382 | -419.173664 | -419.164129 | -419.163185 | -419.20754 | 35.321 | CN1C(=N)C2(O)CC12C | CN1C(=N)C2(O)CC12C | true | CC1C(C)C2(C)CC12C | N=C1NC2CC12 | 126.159 | 33.4615 | -0.19743 | 2 | 2 |
9,579 | 4.23819 | 1.29218 | 1.2067 | 2.5331 | 73.8 | -0.2498 | -0.0271 | 0.2227 | 1,029.7853 | 0.127579 | -346.575641 | -346.567143 | -346.566199 | -346.608421 | 31.091 | CC1(CC1C#C)C=O | C#CC1CC1(C)C=O | false | CCC1CC1(C)CC | C1CC1 | 108.14 | 31.111 | 0.8447 | 1 | 0 |
116,817 | 6.49809 | 0.42774 | 0.41809 | 3.8019 | 83.37 | -0.2463 | -0.0193 | 0.227 | 2,546.7886 | 0.167319 | -440.286437 | -440.275434 | -440.27449 | -440.325252 | 36.062 | COC=NCCCC=O | COC=NCCCC=O | true | CCCCCCCCC | 129.159 | 35.666 | 0.6402 | 3 | 0 | |
58,392 | 2.08366 | 1.19153 | 0.79728 | 4.4571 | 74.43 | -0.2983 | -0.0195 | 0.2788 | 1,412.6738 | 0.144499 | -439.122239 | -439.11205 | -439.111106 | -439.158366 | 35.135 | CC(C)C(OC=O)C#N | CC(C)C(C#N)OC=O | false | CCCC(CC)C(C)C | 127.143 | 31.388 | 0.70758 | 3 | 0 | |
93,282 | 2.18337 | 1.80556 | 1.11066 | 4.2773 | 79.19 | -0.2294 | -0.0193 | 0.2101 | 1,128.6574 | 0.171677 | -403.159483 | -403.151001 | -403.150057 | -403.192505 | 32.888 | CC1CCC(=O)C11CN1 | CC1CCC(=O)C12CN2 | false | CC1CCC(C)C12CC2 | O=C1CCCC12CN2 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
11,905 | 4.26847 | 1.53729 | 1.37336 | 1.7612 | 74.39 | -0.2336 | 0.0123 | 0.246 | 955.6683 | 0.154646 | -347.799774 | -347.792346 | -347.791402 | -347.83156 | 29.187 | OC1CC2(CC2)C=C1 | OC1C=CC2(CC2)C1 | false | CC1CCC2(CC2)C1 | C1=CC2(CC1)CC2 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
77,312 | 2.83418 | 1.15494 | 0.88447 | 2.9588 | 85.88 | -0.2375 | -0.0182 | 0.2193 | 1,350.4886 | 0.181238 | -387.126443 | -387.116873 | -387.115929 | -387.161379 | 35.21 | CC1C(CC=C1C)C=O | CC1=CCC(C=O)C1C | false | CCC1CCC(C)C1C | C1=CCCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
130,101 | 5.63821 | 1.40843 | 1.12797 | 1.4546 | 62.77 | -0.2212 | -0.0247 | 0.1965 | 968.0146 | 0.081169 | -464.982659 | -464.976374 | -464.97543 | -465.013247 | 24.123 | NC1=NN2N=COC2=N1 | Nc1nc2ocnn2n1 | false | CC1CC2CCCC2C1 | c1nc2ocnn2n1 | 125.091 | 27.4604 | -0.7005 | 6 | 1 |
45,049 | 2.53187 | 1.81333 | 1.26079 | 3.8151 | 76.29 | -0.2397 | -0.0132 | 0.2265 | 1,018.7264 | 0.14892 | -401.944951 | -401.937437 | -401.936493 | -401.976998 | 29.805 | O=C1CC2NC2C11CC1 | O=C1CC2NC2C12CC2 | false | CC1CC2CC2C12CC2 | O=C1CC2NC2C12CC2 | 123.155 | 32.0027 | 0.0798 | 2 | 1 |
67,573 | 2.89507 | 2.05021 | 1.51094 | 0.8722 | 74.26 | -0.2256 | 0.0629 | 0.2885 | 900.2757 | 0.149224 | -401.855822 | -401.849198 | -401.848254 | -401.886227 | 28.572 | OC12C3CC3N3C1CC23 | OC12C3CC3N3C1CC32 | false | CC12C3CC3C3C1CC32 | C1C2C3C4CC3N4C12 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
80,680 | 3.12921 | 1.14289 | 1.04398 | 1.2923 | 82.49 | -0.2436 | 0.0737 | 0.3173 | 1,255.4982 | 0.183383 | -387.038775 | -387.030349 | -387.029405 | -387.071926 | 33.225 | OC1C2CC(C3CC3)C12 | OC1C2CC(C3CC3)C12 | true | CC1C2CC(C3CC3)C12 | C1CC1C1CC2CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
131,942 | 4.59563 | 1.10513 | 0.89595 | 7.8182 | 69.42 | -0.2608 | -0.0673 | 0.1934 | 1,216.0729 | 0.10172 | -469.959213 | -469.95141 | -469.950466 | -469.992645 | 27.189 | CN1C=NC(=C1)N(=O)=O | Cn1cnc([N+](=O)[O-])c1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 127.103 | 29.8624 | 0.3283 | 4 | 0 |
124,987 | 3.10061 | 0.96778 | 0.78246 | 2.9914 | 74.69 | -0.2443 | -0.0059 | 0.2385 | 1,436.4947 | 0.14679 | -439.084667 | -439.075336 | -439.074392 | -439.120091 | 32.679 | CC1=C(CCO)C=NO1 | Cc1oncc1CCO | false | CCCC1CCCC1C | c1cnoc1 | 127.143 | 32.0298 | 0.51782 | 3 | 1 |
6,174 | 3.29537 | 1.28868 | 1.18618 | 1.7313 | 78.69 | -0.2536 | 0.0842 | 0.3377 | 1,181.4947 | 0.197018 | -350.208721 | -350.198686 | -350.197742 | -350.24313 | 36.891 | CC(C)C1OC1(C)C | CC(C)C1OC1(C)C | true | CC(C)C1CC1(C)C | C1CO1 | 114.188 | 33.79 | 1.8198 | 1 | 0 |
8,373 | 4.86783 | 1.29231 | 1.18027 | 2.6756 | 69.43 | -0.2407 | -0.0245 | 0.2162 | 1,044.018 | 0.140678 | -363.846816 | -363.83895 | -363.838006 | -363.879323 | 29.556 | CC1NC11CC(=O)C1 | CC1NC12CC(=O)C2 | false | CC1CC2(C1)CC2C | O=C1CC2(CN2)C1 | 111.144 | 29.5697 | 0.0798 | 2 | 1 |
54,380 | 3.77978 | 1.06681 | 0.9716 | 2.902 | 84.41 | -0.2351 | -0.0133 | 0.2217 | 1,309.7812 | 0.180887 | -387.073179 | -387.063826 | -387.062882 | -387.108245 | 34.956 | CC(=O)C12CC(C)(C1)C2 | CC(=O)C12CC(C)(C1)C2 | true | CC(C)C12CC(C)(C1)C2 | C1C2CC1C2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
125,516 | 4.3918 | 0.90834 | 0.79423 | 1.4384 | 72.29 | -0.2566 | -0.0442 | 0.2124 | 1,403.1994 | 0.123864 | -434.103876 | -434.095115 | -434.094171 | -434.139395 | 29.778 | CC1=NN(CC=O)C=N1 | Cc1ncn(CC=O)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 125.131 | 30.823 | -0.21458 | 4 | 0 |
60,380 | 3.18028 | 0.82363 | 0.73203 | 0.9052 | 90.51 | -0.2469 | 0.0818 | 0.3287 | 1,706.3015 | 0.226087 | -389.485063 | -389.473979 | -389.473035 | -389.521933 | 40.881 | CC(C)OCC1(C)CC1 | CC(C)OCC1(C)CC1 | true | CC(C)CCC1(C)CC1 | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
110,520 | 2.71325 | 1.45044 | 1.19846 | 1.8424 | 70.51 | -0.2446 | 0.0571 | 0.3016 | 1,074.7152 | 0.14788 | -439.004974 | -438.997048 | -438.996104 | -439.037387 | 31.219 | OCC1N2C3CC1(O)C23 | OCC1N2C3CC1(O)C32 | false | CCC1C2C3CC1(C)C32 | C1C2CN3C1C23 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
38,927 | 2.7963 | 1.93025 | 1.41027 | 2.0075 | 76.83 | -0.2087 | 0.0646 | 0.2732 | 963.5216 | 0.174857 | -403.09934 | -403.092496 | -403.091552 | -403.130466 | 28.291 | C1C2CC3COCC1N23 | C1OCC2CC3CC1N23 | false | C1CC2CC3CC(C1)C23 | C1OCC2CC3CC1N23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
58,049 | 2.10314 | 1.30657 | 1.00313 | 4.1912 | 83.42 | -0.2561 | 0.0267 | 0.2829 | 1,305.2281 | 0.18102 | -383.25824 | -383.24821 | -383.247266 | -383.29332 | 36.531 | CC(C)C(C#N)N1CC1 | CC(C)C(C#N)N1CC1 | true | CCC(C(C)C)C1CC1 | C1CN1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
29,841 | 3.98436 | 1.10656 | 0.87265 | 4.2831 | 83.54 | -0.1951 | 0.0117 | 0.2067 | 1,282.7291 | 0.124681 | -396.938338 | -396.9295 | -396.928556 | -396.971664 | 32.664 | CN1C=C(N=C1N)C#C | C#Cc1cn(C)c(N)n1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 121.143 | 35.5554 | -0.0164 | 3 | 1 |
56,564 | 3.14706 | 1.06852 | 0.93695 | 4.5974 | 67.41 | -0.2542 | 0.0073 | 0.2615 | 1,244.7028 | 0.122937 | -475.010004 | -475.000668 | -474.999724 | -475.044435 | 33.968 | [NH3+]C(C#C)C(O)C([O-])=O | C#CC([NH3+])C(O)C(=O)[O-] | false | CCC(C)C(C)C(C)C | 129.115 | 26.5229 | -3.6591 | 3 | 2 | |
40,942 | 3.19541 | 1.29592 | 1.15152 | 1.8856 | 82.57 | -0.2421 | 0.0233 | 0.2655 | 1,149.9274 | 0.18465 | -387.08704 | -387.078999 | -387.078055 | -387.12018 | 31.304 | C1OCC11CCC=CC1 | C1=CCC2(CC1)COC2 | false | C1CCC2(CC1)CCC2 | C1=CCC2(CC1)COC2 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
117,062 | 4.18426 | 0.80435 | 0.72355 | 1.3159 | 73.75 | -0.2487 | -0.0667 | 0.1819 | 1,632.6429 | 0.155772 | -460.21692 | -460.206366 | -460.205422 | -460.254224 | 35.914 | CCOC(=O)C(=O)CC | CCOC(=O)C(=O)CC | true | CCCC(C)C(C)CC | 130.143 | 31.931 | 0.5286 | 3 | 0 | |
116,125 | 2.52681 | 1.30418 | 0.90456 | 3.3321 | 68.4 | -0.2337 | 0.005 | 0.2387 | 1,254.8805 | 0.148924 | -476.243894 | -476.235344 | -476.2344 | -476.277674 | 31.631 | OCC1CNCC(=O)O1 | O=C1CNCC(CO)O1 | false | CCC1CCCC(C)C1 | O=C1CNCCO1 | 131.131 | 29.8355 | -1.5063 | 4 | 2 |
84,992 | 2.36589 | 1.54875 | 1.24908 | 1.8497 | 76.08 | -0.2584 | 0.022 | 0.2803 | 1,112.4688 | 0.170492 | -440.32078 | -440.311621 | -440.310677 | -440.354174 | 35.289 | CC1CC(C)(O)C(=N)O1 | CC1CC(C)(O)C(=N)O1 | true | CC1CC(C)C(C)(C)C1 | N=C1CCCO1 | 129.159 | 33.5145 | 0.52347 | 3 | 2 |
1,619 | 3.66299 | 2.13966 | 1.43516 | 4.0257 | 60.87 | -0.2381 | 0.0205 | 0.2587 | 839.9784 | 0.136902 | -321.958301 | -321.949936 | -321.948992 | -321.990593 | 30.065 | CC(N)C(N)C#N | CC(N)C(N)C#N | true | CCC(C)C(C)C | 99.137 | 27.2378 | -0.81552 | 3 | 2 | |
50,533 | 2.5937 | 1.30635 | 1.00775 | 2.538 | 72.14 | -0.2514 | -0.0358 | 0.2157 | 1,194.0116 | 0.147487 | -439.036809 | -439.028228 | -439.027284 | -439.071222 | 30.625 | O=CC1COC1C1CN1 | O=CC1COC1C1CN1 | true | CCC1CCC1C1CC1 | C1CC(C2CN2)O1 | 127.143 | 31.0847 | -0.8279 | 3 | 1 |
79,370 | 3.20706 | 1.39101 | 1.10905 | 4.5235 | 77.9 | -0.2504 | 0.0034 | 0.2538 | 1,103.9094 | 0.136768 | -380.789761 | -380.782208 | -380.781264 | -380.821747 | 29.323 | CC1C2C3NC2(C#N)C13 | CC1C2C3NC2(C#N)C13 | true | CCC12CC3C1C(C)C32 | C1C2C3NC2C13 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
127,136 | 4.11184 | 1.11034 | 0.89168 | 6.7082 | 68.3 | -0.227 | 0.0246 | 0.2515 | 1,255.978 | 0.124072 | -471.218994 | -471.210145 | -471.209201 | -471.25315 | 31.212 | CN(C)C1=NOC(=O)N1 | CN(C)c1noc(=O)[nH]1 | false | CC1CCC(C(C)C)C1 | O=c1[nH]cno1 | 129.119 | 31.4507 | -0.5711 | 4 | 1 |
95,182 | 2.45112 | 1.69195 | 1.16527 | 3.2906 | 76.2 | -0.2173 | -0.0203 | 0.197 | 1,089.6644 | 0.160955 | -419.198212 | -419.190073 | -419.189129 | -419.230987 | 31.591 | CC1NCC2NC2C1=O | CC1NCC2NC2C1=O | true | CC1CCC2CC2C1C | O=C1CNCC2NC12 | 126.159 | 33.1834 | -1.1124 | 3 | 2 |
56,592 | 1.94383 | 1.44851 | 1.03335 | 3.8091 | 75.21 | -0.2555 | 0.0074 | 0.2628 | 1,225.9025 | 0.158508 | -419.185829 | -419.176099 | -419.175154 | -419.220919 | 35.129 | CC(C(O)C#N)C1CN1 | CC(C(O)C#N)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 126.159 | 32.5745 | -0.52122 | 3 | 2 |
102,954 | 2.5168 | 0.9606 | 0.79445 | 3.0489 | 69.65 | -0.2682 | 0.0104 | 0.2786 | 1,434.5926 | 0.135219 | -455.17721 | -455.167273 | -455.166329 | -455.213662 | 33.907 | OCC(CNC=O)C#N | N#CC(CO)CNC=O | false | CCCCC(CC)CC | 128.131 | 30.2555 | -1.13552 | 3 | 2 | |
67,458 | 2.17771 | 1.88121 | 1.82577 | 0.8417 | 73.49 | -0.2404 | 0.0619 | 0.3024 | 929.3883 | 0.161105 | -423.007067 | -422.99976 | -422.998815 | -423.038718 | 29.646 | OC12C3CC1OC2CC3 | OC12C3CCC1OC2C3 | false | CC12C3CCC1CC2C3 | C1CC2OC3CC1C23 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
13,608 | 4.61393 | 1.32206 | 1.17825 | 2.5381 | 62.96 | -0.2446 | 0.0026 | 0.2472 | 1,040.0606 | 0.129528 | -420.895193 | -420.887047 | -420.886102 | -420.928081 | 29.334 | COC(=O)C1CC1O | COC(=O)C1CC1O | true | CCC(C)C1CC1C | C1CC1 | 116.116 | 26.1298 | -0.4598 | 3 | 1 |
30,461 | 4.89 | 1.05613 | 0.87799 | 2.3944 | 84.24 | -0.2184 | -0.0615 | 0.1569 | 1,317.2027 | 0.135341 | -418.030912 | -418.022194 | -418.02125 | -418.064739 | 31.347 | CN=C1OC=C(C)N=C1 | CN=c1cnc(C)co1 | false | CCC1CCC(C)CC1 | N=c1cncco1 | 124.143 | 32.727 | 0.51352 | 3 | 0 |
106,725 | 2.44878 | 1.49001 | 1.10979 | 1.3975 | 83.9 | -0.2229 | 0.025 | 0.2478 | 1,171.9505 | 0.182252 | -387.087564 | -387.078553 | -387.077609 | -387.120874 | 34.991 | CC12CC1(CO)CC=C2 | CC12C=CCC1(CO)C2 | false | CCC12CCCC1(C)C2 | C1=CC2CC2C1 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
60,719 | 3.32012 | 1.09452 | 0.8615 | 1.2819 | 74.42 | -0.2489 | -0.0727 | 0.1762 | 1,321.7326 | 0.133684 | -455.189101 | -455.179076 | -455.178131 | -455.225213 | 34.209 | CN(C=N)C(=O)C(C)=O | CC(=O)C(=O)N(C)C=N | false | CCC(C)C(C)C(C)C | 128.131 | 32.2347 | -0.35913 | 3 | 1 |
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