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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
20,772 | 3.34332 | 2.42332 | 1.41716 | 0.7571 | 63.84 | -0.2643 | -0.0586 | 0.2057 | 814.4401 | 0.096259 | -394.769008 | -394.762272 | -394.761328 | -394.800081 | 24.74 | CC1=NOC=NC1=N | Cc1nocnc1=N | false | CC1CCCCC1C | N=c1cnocn1 | 111.104 | 24.8897 | -0.14251 | 4 | 1 |
115,458 | 3.82936 | 0.82893 | 0.77403 | 2.4437 | 79.49 | -0.2462 | -0.0167 | 0.2295 | 1,509.1051 | 0.182387 | -424.246027 | -424.236389 | -424.235445 | -424.283576 | 34.476 | OCC1CCC(C1)C=O | O=CC1CCC(CO)C1 | false | CCC1CCC(CC)C1 | C1CCCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
74,138 | 2.07766 | 1.78 | 0.9802 | 5.9425 | 73.09 | -0.239 | -0.0347 | 0.2043 | 1,131.7389 | 0.113729 | -454.010409 | -454.00244 | -454.001495 | -454.043149 | 30.053 | NC1=CC(=O)OC(=N)C1 | N=C1CC(N)=CC(=O)O1 | false | CC1CC(C)CC(C)C1 | N=C1CC=CC(=O)O1 | 126.115 | 30.7061 | -0.24683 | 4 | 2 |
110,337 | 2.36553 | 1.29607 | 1.20678 | 3.6254 | 79.89 | -0.2311 | 0.0168 | 0.2479 | 1,194.0422 | 0.170317 | -403.146046 | -403.136785 | -403.13584 | -403.180413 | 33.856 | CCC1C2C1C(=O)N2C | CCC1C2C(=O)N(C)C12 | false | CCC1C2C(C)C(C)C12 | O=C1NC2CC12 | 125.171 | 33.829 | 0.483 | 1 | 0 |
47,072 | 2.96185 | 1.5485 | 1.06619 | 4.6498 | 82.36 | -0.2036 | -0.0316 | 0.172 | 1,102.8981 | 0.150927 | -401.98768 | -401.98035 | -401.979406 | -402.01947 | 28.925 | O=C1CCC2CNC=C12 | O=C1CCC2CNC=C12 | true | CC1CCC2CCCC12 | O=C1CCC2CNC=C12 | 123.155 | 33.8167 | 0.4526 | 2 | 1 |
117,681 | 3.0595 | 0.94602 | 0.88401 | 0.7865 | 86.69 | -0.2255 | 0.0827 | 0.3082 | 1,483.1296 | 0.214563 | -405.507378 | -405.496497 | -405.495552 | -405.543443 | 39.918 | COCC(C)(C)N1CC1 | COCC(C)(C)N1CC1 | true | CCCC(C)(C)C1CC1 | C1CN1 | 129.203 | 37.528 | 0.727 | 2 | 0 |
30,598 | 4.38696 | 1.03528 | 0.85402 | 4.4891 | 80.04 | -0.2172 | -0.0118 | 0.2054 | 1,328.6968 | 0.137871 | -418.0775 | -418.068875 | -418.067931 | -418.11145 | 31.229 | CNC(=O)C1=CC=CN1 | CNC(=O)c1ccc[nH]1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 124.143 | 34.1829 | 0.3743 | 1 | 2 |
92,804 | 3.26842 | 1.56342 | 1.27655 | 3.798 | 79.81 | -0.2367 | 0.0089 | 0.2456 | 1,035.116 | 0.161146 | -382.015035 | -382.007626 | -382.006681 | -382.046558 | 29.872 | CC1CN=C2C1C1CN21 | CC1CN=C2C1C1CN21 | true | CC1CCC2C3CC3C12 | C1CC2C(=N1)N1CC21 | 122.171 | 35.45 | 0.3486 | 2 | 0 |
1,524 | 7.89851 | 1.26249 | 1.11859 | 1.8144 | 61.68 | -0.265 | 0.0212 | 0.2862 | 1,083.288 | 0.14628 | -346.90405 | -346.895328 | -346.894384 | -346.938388 | 29.302 | CCOC(=O)CC | CCOC(=O)CC | true | CCCC(C)CC | 102.133 | 26.924 | 0.9595 | 2 | 0 | |
95,642 | 2.04684 | 1.75514 | 1.01028 | 2.9026 | 83.08 | -0.217 | -0.0129 | 0.2041 | 1,224.8213 | 0.194686 | -404.373591 | -404.364441 | -404.363497 | -404.407351 | 35.082 | CC1N(C)CCCC1=O | CC1C(=O)CCCN1C | false | CC1CCCC(C)C1C | O=C1CCCNC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
547 | 8.61403 | 1.65582 | 1.48653 | 2.2344 | 54.23 | -0.2599 | 0.0832 | 0.3431 | 833.3905 | 0.14179 | -308.759185 | -308.751559 | -308.750615 | -308.791113 | 25.975 | CCOCCO | CCOCCO | true | CCCCCC | 90.122 | 23.5788 | 0.0152 | 2 | 1 | |
100,903 | 2.16064 | 1.12599 | 0.78974 | 2.122 | 81.57 | -0.2511 | 0.0558 | 0.3069 | 1,482.5174 | 0.178164 | -424.175527 | -424.164166 | -424.163222 | -424.212496 | 39.998 | COC(C)C(CO)C#C | C#CC(CO)C(C)OC | false | CCC(C)C(CC)CC | 128.171 | 35.8798 | 0.263 | 2 | 1 | |
130,699 | 5.78017 | 1.04671 | 0.88623 | 2.8232 | 79.55 | -0.2376 | -0.0744 | 0.1633 | 1,201.8803 | 0.090333 | -415.613706 | -415.606447 | -415.605503 | -415.645514 | 27.558 | O=C1NN=C(C=C1)C#C | C#Cc1ccc(=O)[nH]n1 | false | CCC1CCC(C)CC1 | O=c1cccn[nH]1 | 120.111 | 32.7927 | -0.2488 | 2 | 1 |
25,193 | 2.5416 | 1.9289 | 1.32694 | 3.377 | 64.2 | -0.2812 | -0.0856 | 0.1955 | 907.9168 | 0.078492 | -468.829915 | -468.822849 | -468.821905 | -468.86189 | 25.389 | N=C1N=CN=COC1=O | N=c1ncncoc1=O | false | CC1CCCCCC1C | N=c1ncncoc1=O | 125.087 | 26.4227 | -1.09073 | 5 | 1 |
80,108 | 2.72953 | 1.49159 | 1.25601 | 1.6639 | 84.33 | -0.2287 | -0.0001 | 0.2286 | 1,071.2542 | 0.146703 | -364.754175 | -364.745906 | -364.744961 | -364.786502 | 32.529 | CN1C2C=CCC12C#C | C#CC12CC=CC1N2C | false | CCC12CCCC1C2C | C1=CC2NC2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
69,802 | 2.65721 | 1.92216 | 1.31325 | 3.3762 | 68.4 | -0.2327 | -0.038 | 0.1947 | 945.9387 | 0.124992 | -437.857972 | -437.850705 | -437.849761 | -437.889415 | 29.095 | OC12CC1C1NC1C2=O | O=C1C2NC2C2CC12O | false | CC1C2CC2C2CC12C | O=C1C2CC2C2NC12 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
77,465 | 1.91571 | 1.44259 | 1.34444 | 1.149 | 86.39 | -0.2298 | 0.0772 | 0.307 | 1,202.792 | 0.203546 | -388.271076 | -388.260731 | -388.259787 | -388.305351 | 39.225 | CC1C2(C)CC(C)C12O | CC1CC2(C)C(C)C12O | false | CC1CC2(C)C(C)C12C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
88,732 | 3.4851 | 0.93969 | 0.81387 | 2.8581 | 83.19 | -0.2375 | -0.0282 | 0.2093 | 1,446.3458 | 0.169082 | -403.1104 | -403.101104 | -403.10016 | -403.145123 | 34.225 | CC1CC1N1CC1C=O | CC1CC1N1CC1C=O | true | CCC1CC1C1CC1C | C1CC1N1CC1 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
83,018 | 2.98319 | 1.33581 | 1.15 | 4.4241 | 80.57 | -0.2431 | -0.0517 | 0.1914 | 1,103.2104 | 0.136935 | -380.866318 | -380.85844 | -380.857495 | -380.898684 | 29.959 | CN1C2CC=C(C#N)C12 | CN1C2CC=C(C#N)C21 | false | CCC1CCC2C(C)C12 | C1=CC2NC2C1 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
125,997 | 3.92336 | 1.42546 | 1.19356 | 4.4369 | 73.12 | -0.2155 | 0.0311 | 0.2466 | 1,043.5191 | 0.140361 | -414.216516 | -414.209285 | -414.208341 | -414.248358 | 27.678 | CC1CN2N=CN=C2N1 | CC1Cn2ncnc2N1 | false | CC1CC2CCCC2C1 | c1nc2n(n1)CCN2 | 124.147 | 33.1067 | 0.0921 | 4 | 1 |
107,478 | 2.14696 | 1.66011 | 1.24112 | 1.5447 | 85.72 | -0.2216 | 0.0838 | 0.3054 | 1,145.5874 | 0.194043 | -367.15745 | -367.148557 | -367.147613 | -367.190756 | 34.745 | CCC12CN1CC21CC1 | CCC12CN1CC21CC1 | true | CCC12CC1CC21CC1 | C1C2N1CC21CC1 | 123.199 | 36.262 | 1.2446 | 1 | 0 |
120,297 | 3.24409 | 0.89437 | 0.80402 | 2.0244 | 79.02 | -0.2334 | 0.0691 | 0.3025 | 1,502.2202 | 0.181392 | -424.177393 | -424.167809 | -424.166865 | -424.212329 | 35.279 | CC12COC1C2CCO | CC12COC1C2CCO | true | CCCC1C2CCC12C | C1OC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
25,991 | 5.14559 | 1.09853 | 0.90531 | 2.9492 | 64.96 | -0.2119 | 0.0207 | 0.2326 | 1,196.8985 | 0.102517 | -470.084873 | -470.076885 | -470.075941 | -470.118273 | 28.725 | NC(=O)OC1=NC=CN1 | NC(=O)Oc1ncc[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 127.103 | 28.7991 | -0.1328 | 3 | 2 |
88,119 | 2.65789 | 1.43729 | 1.10405 | 4.3515 | 75.76 | -0.2623 | 0.0151 | 0.2775 | 1,151.9494 | 0.160118 | -423.071025 | -423.062592 | -423.061648 | -423.104249 | 31.629 | CC1CC11CCOC1=O | CC1CC12CCOC2=O | false | CC1CCCC12CC2C | O=C1OCCC12CC2 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
131,749 | 4.4591 | 0.99641 | 0.83507 | 2.7386 | 70.46 | -0.2803 | -0.0683 | 0.212 | 1,287.9016 | 0.088396 | -452.702393 | -452.694382 | -452.693438 | -452.735676 | 28.495 | OCC1=NOC(=N1)C#C | C#Cc1nc(CO)no1 | false | CCC1CCC(CC)C1 | c1ncon1 | 124.099 | 28.1558 | -0.4568 | 4 | 1 |
14,131 | 3.56762 | 1.59346 | 1.45275 | 2.0735 | 70.58 | -0.2331 | 0.0607 | 0.2939 | 959.488 | 0.165111 | -365.014643 | -365.006382 | -365.005438 | -365.047446 | 31.203 | CC(O)C12CN1CC2 | CC(O)C12CCN1C2 | false | CC(C)C12CCC1C2 | C1CN2CC12 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
42,689 | 2.99999 | 2.09703 | 1.82628 | 3.7163 | 67.05 | -0.24 | -0.0261 | 0.214 | 795.0737 | 0.11611 | -416.79365 | -416.787931 | -416.786987 | -416.82365 | 23.786 | O=C1C2C3C4C(CN23)N14 | O=C1C2C3C4C(CN23)N14 | true | CC1C2C3CC4C1C4C32 | O=C1C2C3C4C(CN23)N14 | 122.127 | 28.704 | -1.3542 | 2 | 0 |
8,224 | 5.33299 | 1.21028 | 1.08264 | 2.1931 | 61.31 | -0.2544 | 0.0064 | 0.2608 | 1,092.2092 | 0.128855 | -420.888564 | -420.880156 | -420.879212 | -420.923225 | 28.196 | CC(=O)OC1COC1 | CC(=O)OC1COC1 | true | CC(C)CC1CCC1 | C1COC1 | 116.116 | 26.373 | -0.0517 | 3 | 0 |
82,701 | 2.83012 | 1.60632 | 1.24659 | 2.9289 | 77.19 | -0.2223 | -0.0275 | 0.1948 | 1,036.6277 | 0.147056 | -401.88593 | -401.878028 | -401.877084 | -401.918277 | 30.293 | CN1C2CC3C2C13C=O | CN1C2CC3C2C31C=O | false | CCC12C(C)C3CC1C32 | C1C2NC3C1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
126,092 | 3.11602 | 1.60379 | 1.128 | 1.8834 | 70.82 | -0.2457 | -0.0163 | 0.2294 | 1,043.7707 | 0.125707 | -437.869185 | -437.861829 | -437.860884 | -437.901355 | 27.511 | CC1OCC2=C1ON=C2 | CC1OCc2cnoc21 | false | CC1CCC2CCCC12 | c1noc2c1COC2 | 125.127 | 29.707 | 1.2658 | 3 | 0 |
70,063 | 3.07547 | 1.6454 | 1.31326 | 0.9826 | 73.74 | -0.2284 | -0.0038 | 0.2246 | 980.347 | 0.136509 | -421.763771 | -421.756558 | -421.755614 | -421.79501 | 29.218 | OC12CC1C=C1COC21 | OC12CC1C=C1COC12 | false | CC12CC1CC1CCC12 | C1=C2COC2C2CC12 | 124.139 | 30.8798 | 0.0762 | 2 | 1 |
7,205 | 5.8872 | 0.71283 | 0.66221 | 1.3464 | 68.17 | -0.2581 | 0.0685 | 0.3265 | 1,664.1213 | 0.174576 | -423.261808 | -423.251415 | -423.250471 | -423.297746 | 36.02 | OCCC(O)CCO | OCCC(O)CCO | true | CCCC(C)CCC | 120.148 | 29.4124 | -0.8879 | 3 | 3 | |
111,297 | 3.14639 | 1.20034 | 1.03264 | 2.6848 | 79.32 | -0.2378 | 0.078 | 0.3158 | 1,261.8091 | 0.179738 | -424.185479 | -424.175661 | -424.174717 | -424.219924 | 36.003 | COC1C2OC2(C)C1C | COC1C(C)C2(C)OC12 | false | CCC1C(C)C2(C)CC12 | C1CC2OC12 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
107,664 | 3.12676 | 1.21603 | 1.0214 | 1.6576 | 84.98 | -0.253 | 0.0832 | 0.3361 | 1,288.3069 | 0.207171 | -388.306962 | -388.29804 | -388.297096 | -388.340507 | 34.812 | CCC12CCCCC1O2 | CCC12CCCCC1O2 | true | CCC12CCCCC1C2 | C1CCC2OC2C1 | 126.199 | 36.363 | 2.108 | 1 | 0 |
80,953 | 2.455 | 1.36843 | 1.25102 | 1.6614 | 79.76 | -0.243 | 0.025 | 0.268 | 1,117.1773 | 0.145819 | -401.835721 | -401.826928 | -401.825984 | -401.868697 | 33.96 | CC1N2CC1(O)C2C#C | C#CC1N2CC1(O)C2C | false | CCC1C2CC1(C)C2C | C1C2CN1C2 | 123.155 | 33.7388 | -0.563 | 2 | 1 |
1,961 | 6.98282 | 1.65194 | 1.46159 | 2.3552 | 64.23 | -0.2449 | 0.0348 | 0.2797 | 872.6199 | 0.135949 | -325.781161 | -325.773546 | -325.772601 | -325.813146 | 26.737 | CN=C1CC(C)O1 | CN=C1CC(C)O1 | true | CCC1CC(C)C1 | N=C1CCO1 | 99.133 | 28.523 | 0.8235 | 2 | 0 |
123,298 | 2.03075 | 1.88953 | 0.9788 | 3.9319 | 73.98 | -0.2717 | -0.0883 | 0.1834 | 1,077.6844 | 0.065633 | -414.375706 | -414.368435 | -414.36749 | -414.407823 | 26.312 | C#CC1=C(ON=C1)C#N | C#Cc1cnoc1C#N | false | CCC1CCCC1CC | c1cnoc1 | 118.095 | 29.153 | 0.52758 | 3 | 0 |
57,953 | 3.57742 | 0.79159 | 0.75007 | 2.3346 | 86.26 | -0.2361 | -0.0066 | 0.2295 | 1,668.5693 | 0.20329 | -388.30651 | -388.29584 | -388.294896 | -388.343567 | 38.456 | CC(C)C(=O)CC1CC1 | CC(C)C(=O)CC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
116,004 | 2.05981 | 1.32561 | 0.90781 | 2.7999 | 81.2 | -0.2304 | 0.0158 | 0.2462 | 1,353.2272 | 0.182212 | -424.232446 | -424.222851 | -424.221907 | -424.267587 | 34.98 | CCC1=CCOC1CO | CCC1=CCOC1CO | true | CCC1CCCC1CC | C1=CCOC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
131,044 | 4.69141 | 1.16014 | 0.93013 | 6.9342 | 66.8 | -0.2565 | -0.0933 | 0.1632 | 1,130.1542 | 0.077094 | -464.944882 | -464.937496 | -464.936552 | -464.977922 | 25.603 | O=CNC1=CN=NN=N1 | O=CNc1cnnnn1 | false | CCCC1CCCCC1 | c1cnnnn1 | 125.091 | 27.3087 | -1.1651 | 5 | 1 |
41,003 | 2.93831 | 1.93769 | 1.44057 | 0.1486 | 86.71 | -0.2556 | 0.0936 | 0.3493 | 972.1826 | 0.185966 | -349.886523 | -349.879963 | -349.879019 | -349.916953 | 28.84 | C1CC23C1CC1C2CC31 | C1CC23C1CC1C2CC13 | false | C1CC23C1CC1C2CC13 | C1CC23C1CC1C2CC13 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
65,598 | 2.82641 | 1.40089 | 1.24409 | 1.7027 | 74.87 | -0.2341 | -0.027 | 0.2071 | 1,090.6555 | 0.157958 | -423.027793 | -423.019275 | -423.018331 | -423.0613 | 32.335 | CC1(CC2CC2O1)C=O | CC1(C=O)CC2CC2O1 | false | CCC1(C)CC2CC2C1 | C1CC2CC2O1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
50,591 | 3.00954 | 1.24472 | 1.01517 | 3.0075 | 82.21 | -0.2419 | -0.0186 | 0.2233 | 1,223.3212 | 0.184201 | -387.105889 | -387.097646 | -387.096702 | -387.139444 | 31.593 | O=CC1CCC2CCC12 | O=CC1CCC2CCC12 | true | CCC1CCC2CCC12 | C1CC2CCC2C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
129,489 | 4.16076 | 1.17134 | 0.91402 | 2.4783 | 66.64 | -0.2379 | -0.016 | 0.2219 | 1,172.4053 | 0.102378 | -470.071691 | -470.063684 | -470.06274 | -470.104648 | 29.421 | NC(=O)N1C=CC(O)=N1 | NC(=O)n1ccc(O)n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 127.103 | 28.8732 | -0.4845 | 4 | 2 |
4,106 | 3.36099 | 1.80802 | 1.24684 | 1.0771 | 68.56 | -0.2288 | -0.0349 | 0.194 | 935.1055 | 0.11893 | -399.768959 | -399.761388 | -399.760444 | -399.801327 | 28.038 | ON=C1C=CCC1O | ON=C1C=CCC1O | true | CCC1CCCC1C | N=C1C=CCC1 | 113.116 | 28.9853 | 0.1374 | 3 | 2 |
100,671 | 3.01486 | 0.95001 | 0.88172 | 2.1096 | 70.67 | -0.2556 | 0.058 | 0.3136 | 1,397.9576 | 0.179477 | -498.486852 | -498.475933 | -498.474989 | -498.522295 | 40.471 | CC(O)(CO)C(O)CO | CC(O)(CO)C(O)CO | true | CCC(C)C(C)(C)CC | 136.147 | 30.8022 | -1.9171 | 4 | 4 | |
35,917 | 2.78218 | 1.53975 | 1.21591 | 5.8763 | 72.04 | -0.2631 | 0.0334 | 0.2965 | 1,038.6869 | 0.138752 | -417.991855 | -417.984371 | -417.983427 | -418.024065 | 28.629 | N#CC1COCC2NC12 | N#CC1COCC2NC12 | true | CCC1CCCC2CC12 | C1CC2NC2CO1 | 124.143 | 30.6337 | -0.50322 | 3 | 1 |
65,181 | 2.56959 | 1.31076 | 1.17688 | 1.4286 | 74.2 | -0.2537 | 0.0188 | 0.2725 | 1,124.8671 | 0.132717 | -421.74373 | -421.73476 | -421.733816 | -421.777505 | 33.831 | OC1(CC1)C1OC1C#C | C#CC1OC1C1(O)CC1 | false | CCC1CC1C1(C)CC1 | C1CC1C1CO1 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
55,574 | 4.12507 | 0.88738 | 0.73447 | 5.7208 | 69.59 | -0.2684 | -0.0106 | 0.2578 | 1,432.4014 | 0.112897 | -450.19025 | -450.181008 | -450.180064 | -450.225323 | 32.594 | NC(=O)NC(=N)CC#N | N#CCC(=N)NC(N)=O | false | CCCC(C)CC(C)C | 126.119 | 30.6758 | -0.45435 | 3 | 3 | |
31,240 | 2.23534 | 1.36426 | 0.91168 | 1.4034 | 84.12 | -0.1754 | 0.0398 | 0.2152 | 1,337.8211 | 0.170931 | -403.175412 | -403.165819 | -403.164875 | -403.210905 | 34.692 | CCC1=C(NC)OC=C1 | CCc1ccoc1NC | false | CCC1CCCC1CC | c1ccoc1 | 125.171 | 37.6327 | 1.8837 | 2 | 1 |
21,995 | 4.86656 | 1.00953 | 0.84104 | 4.2675 | 87.27 | -0.1677 | 0 | 0.1677 | 1,331.2951 | 0.137074 | -417.997627 | -417.989148 | -417.988204 | -418.030839 | 31.591 | CN1C=CC(C=C1)=NO | Cn1ccc(=NO)cc1 | false | CCC1CCC(C)CC1 | N=c1cc[nH]cc1 | 124.143 | 32.7625 | 0.315 | 3 | 1 |
33,889 | 3.51568 | 1.50937 | 1.32805 | 4.5039 | 72.69 | -0.2785 | -0.0014 | 0.2771 | 968.1173 | 0.126472 | -400.712589 | -400.706017 | -400.705072 | -400.743494 | 26.722 | N#CC12OC1C1CC2C1 | N#CC12OC1C1CC2C1 | true | CCC12CC1C1CC2C1 | C1C2CC1C1OC21 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
52,114 | 5.5734 | 0.752 | 0.71935 | 1.108 | 69.58 | -0.2439 | -0.0352 | 0.2086 | 1,528.7894 | 0.132766 | -458.899675 | -458.890899 | -458.889954 | -458.934752 | 30.963 | O=CCOC12CC1OC2 | O=CCOC12COC1C2 | false | CCCCC12CCC1C2 | C1OC2CC12 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
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 |
79,364 | 2.42842 | 1.94701 | 1.80757 | 0.9031 | 69.15 | -0.1917 | 0.0643 | 0.256 | 881.1141 | 0.151281 | -439.056415 | -439.049499 | -439.048554 | -439.087426 | 28.438 | OC1C2C3NCC1OC23 | OC1C2CNC3C(O2)C13 | false | CC1C2CCC3C(C2)C13 | C1NC2C3CC1OC32 | 127.143 | 29.9485 | -1.2837 | 3 | 2 |
105,826 | 2.55967 | 1.44377 | 1.23365 | 2.2245 | 67.4 | -0.2399 | 0.0414 | 0.2813 | 1,063.5589 | 0.134896 | -458.865014 | -458.857027 | -458.856082 | -458.897598 | 31.117 | OCC12C(O)C1C1OC21 | OCC12C(O)C1C1OC12 | false | CCC12C(C)C1C1CC12 | C1C2C1C1OC21 | 128.127 | 27.6766 | -1.2632 | 3 | 2 |
126,323 | 2.12024 | 1.64145 | 0.99106 | 5.9945 | 73.55 | -0.271 | -0.0685 | 0.2025 | 1,168.0771 | 0.124423 | -434.081516 | -434.073229 | -434.072285 | -434.114918 | 29.501 | CCC1=CN=NN1C=O | CCc1cnnn1C=O | false | CCC1CCCC1CC | c1c[nH]nn1 | 125.131 | 31.5485 | -0.1212 | 4 | 0 |
113,300 | 2.27531 | 1.20298 | 0.87837 | 1.9711 | 64.45 | -0.2627 | -0.0677 | 0.195 | 1,277.2712 | 0.10839 | -494.877146 | -494.867823 | -494.866879 | -494.912156 | 31.927 | OCC1OC1(C=O)C=O | O=CC1(C=O)OC1CO | false | CCC1CC1(CC)CC | C1CO1 | 130.099 | 26.8178 | -1.4859 | 4 | 1 |
59,951 | 2.23363 | 1.08724 | 0.90095 | 2.5324 | 89.21 | -0.2454 | -0.0169 | 0.2285 | 1,472.9212 | 0.225015 | -389.518305 | -389.506767 | -389.505823 | -389.554751 | 42.461 | CC(C)CC(C)(C)C=O | CC(C)CC(C)(C)C=O | true | CCC(C)(C)CC(C)C | 128.215 | 39.3 | 2.2576 | 1 | 0 | |
101,974 | 1.5894 | 1.57422 | 1.31647 | 3.0516 | 67.72 | -0.2651 | -0.0867 | 0.1785 | 1,108.4304 | 0.108889 | -453.946223 | -453.936422 | -453.935478 | -453.981481 | 33.115 | CNC(C=O)(C=O)C#N | CNC(C#N)(C=O)C=O | false | CCC(CC)(CC)CC | 126.115 | 29.5317 | -1.13402 | 4 | 1 | |
117,400 | 7.16791 | 0.53691 | 0.50416 | 0.7885 | 80.64 | -0.2477 | -0.0127 | 0.235 | 2,148.2672 | 0.15722 | -456.376247 | -456.365597 | -456.364653 | -456.413366 | 36.227 | CN=CNC(=O)CCO | CN=CNC(=O)CCO | true | CCCCC(C)CCC | 130.147 | 34.2615 | -0.8569 | 3 | 2 | |
36,604 | 5.20861 | 0.79885 | 0.78551 | 4.1394 | 81.43 | -0.2438 | 0.0235 | 0.2673 | 1,477.9032 | 0.16066 | -382.022216 | -382.013963 | -382.013018 | -382.056009 | 31.193 | N#CCNC12CC(C1)C2 | N#CCNC12CC(C1)C2 | true | CCCCC12CC(C1)C2 | C1C2CC1C2 | 122.171 | 33.6877 | 0.65208 | 2 | 1 |
97,547 | 3.18219 | 0.67382 | 0.6567 | 1.0433 | 84.37 | -0.25 | 0.0364 | 0.2863 | 1,817.2182 | 0.178848 | -424.190821 | -424.179213 | -424.178269 | -424.229076 | 40.591 | CC(C)(CO)C#CCO | CC(C)(C#CCO)CO | false | CCCCC(C)(C)CC | 128.171 | 35.7286 | 0.0006 | 2 | 2 | |
49,917 | 3.26365 | 1.10871 | 0.94978 | 4.1574 | 72.1 | -0.2578 | -0.0471 | 0.2107 | 1,221.7802 | 0.111717 | -453.967786 | -453.959219 | -453.958275 | -454.002045 | 29.45 | N=CN1CC(C=O)C1=O | N=CN1CC(C=O)C1=O | true | CCC1CC(CC)C1C | O=C1CCN1 | 126.115 | 30.0507 | -0.74923 | 3 | 1 |
23,468 | 3.03457 | 1.31774 | 1.0204 | 1.8673 | 75.85 | -0.243 | -0.0004 | 0.2426 | 1,166.3065 | 0.14893 | -439.044239 | -439.03637 | -439.035426 | -439.076692 | 30.687 | ON=C1CCCC2OC12 | ON=C1CCCC2OC12 | true | CCC1CCCC2CC12 | N=C1CCCC2OC12 | 127.143 | 31.7335 | 0.7679 | 3 | 1 |
131,405 | 5.92987 | 0.96224 | 0.88009 | 1.3994 | 70.04 | -0.2397 | -0.0137 | 0.226 | 1,267.6476 | 0.114113 | -453.913439 | -453.905974 | -453.90503 | -453.945919 | 28.015 | OC1=NOC(=C1)C1CN1 | Oc1cc(C2CN2)on1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CN2)on1 | 126.115 | 28.9115 | 0.0245 | 4 | 2 |
105,675 | 2.09018 | 1.38195 | 1.2485 | 2.0819 | 75.69 | -0.2161 | -0.0311 | 0.185 | 1,161.0791 | 0.16858 | -440.257503 | -440.247581 | -440.246637 | -440.292519 | 35.656 | CN1CCC1(CO)C=O | CN1CCC1(C=O)CO | false | CCC1(CC)CCC1C | C1CNC1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
25,611 | 4.95725 | 0.84671 | 0.78083 | 3.125 | 67.82 | -0.2512 | -0.0089 | 0.2423 | 1,397.3697 | 0.11427 | -453.997514 | -453.989531 | -453.988587 | -454.032297 | 27.809 | O=CNCC1=COC=N1 | O=CNCc1cocn1 | false | CCCCC1CCCC1 | c1cocn1 | 126.115 | 29.4067 | -0.0794 | 3 | 1 |
52,314 | 3.95134 | 0.88948 | 0.76107 | 4.5551 | 77.66 | -0.2523 | 0.0337 | 0.286 | 1,503.1939 | 0.171798 | -440.28702 | -440.277852 | -440.276908 | -440.32281 | 32.411 | N=COCC1CCCO1 | N=COCC1CCCO1 | true | CCCCC1CCCC1 | C1CCOC1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
124,402 | 3.21466 | 1.22852 | 0.99249 | 0.8261 | 71.32 | -0.2708 | -0.0283 | 0.2425 | 1,173.2615 | 0.111824 | -416.774104 | -416.765845 | -416.764901 | -416.807839 | 29.761 | CC(C#C)C1=NOC=N1 | C#CC(C)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 122.127 | 31.546 | 0.8063 | 3 | 0 |
109,731 | 1.9365 | 1.53953 | 1.02991 | 4.1046 | 75.65 | -0.2316 | 0.0342 | 0.2658 | 1,218.7322 | 0.170604 | -440.303153 | -440.293365 | -440.292421 | -440.337906 | 36.381 | CC1C(CO)C1C(N)=O | CC1C(CO)C1C(N)=O | true | CCC1C(C)C1C(C)C | C1CC1 | 129.159 | 32.4242 | -0.6539 | 2 | 2 |
18,066 | 4.65605 | 1.37637 | 1.31241 | 3.4717 | 70.03 | -0.2539 | 0.0222 | 0.2761 | 988.9488 | 0.142833 | -363.824025 | -363.816571 | -363.815627 | -363.856499 | 27.404 | N=COC1C2CCC12 | N=COC1C2CCC21 | false | CCCC1C2CCC12 | C1CC2CC12 | 111.144 | 29.8707 | 1.01847 | 2 | 1 |
54,957 | 3.19912 | 1.1089 | 1.03202 | 5.4235 | 71.06 | -0.2683 | 0.0129 | 0.2812 | 1,193.4145 | 0.123432 | -434.092314 | -434.083213 | -434.082269 | -434.126261 | 33.121 | CC1(CN1C(N)=O)C#N | CC1(C#N)CN1C(N)=O | false | CCC1(C)CC1C(C)C | C1CN1 | 125.131 | 30.3074 | -0.33702 | 2 | 1 |
7,453 | 2.86013 | 1.64033 | 1.13873 | 2.5963 | 65.03 | -0.2564 | -0.0246 | 0.2318 | 1,060.1223 | 0.150393 | -422.098686 | -422.089205 | -422.088261 | -422.132881 | 34.221 | CC(O)C(O)C(C)=O | CC(=O)C(O)C(C)O | false | CC(C)C(C)C(C)C | 118.132 | 28.3686 | -0.6829 | 3 | 2 | |
55,720 | 2.37086 | 1.31334 | 1.04648 | 3.1308 | 70.96 | -0.2432 | 0.009 | 0.2522 | 1,173.0758 | 0.121815 | -437.860517 | -437.851294 | -437.85035 | -437.895137 | 33.79 | NC(=O)CC1(CO1)C#C | C#CC1(CC(N)=O)CO1 | false | CCC1(CC(C)C)CC1 | C1CO1 | 125.127 | 31.3274 | -0.736 | 2 | 1 |
105,112 | 2.76842 | 1.16091 | 1.0091 | 0.603 | 78.07 | -0.2451 | 0.0706 | 0.3157 | 1,266.3413 | 0.182267 | -424.177201 | -424.167884 | -424.16694 | -424.212136 | 34.374 | OCC1(CC1)C1COC1 | OCC1(C2COC2)CC1 | false | CCC1(C2CCC2)CC1 | C1CC1C1COC1 | 128.171 | 33.0618 | 0.4053 | 2 | 1 |
106,396 | 3.40149 | 1.44623 | 1.27773 | 2.1157 | 73.81 | -0.2592 | 0.0779 | 0.337 | 1,037.5672 | 0.160718 | -422.977123 | -422.969782 | -422.968838 | -423.008668 | 30.262 | OCC12CC(O1)C1CC21 | OCC12CC(O1)C1CC12 | false | CCC12CC(C1)C1CC12 | C1C2OC1C1CC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
60,996 | 3.61411 | 1.03422 | 0.90333 | 4.1534 | 72.91 | -0.2411 | -0.0276 | 0.2136 | 1,265.2756 | 0.121153 | -437.816402 | -437.807161 | -437.806217 | -437.851176 | 33.187 | OC(C=O)C1NC1C#C | C#CC1NC1C(O)C=O | false | CCC(C)C1CC1CC | C1CN1 | 125.127 | 31.6155 | -1.4802 | 3 | 2 |
90,696 | 3.36583 | 1.39077 | 1.06663 | 7.6586 | 81.29 | -0.1669 | -0.0232 | 0.1437 | 1,129.8284 | 0.148593 | -401.894018 | -401.886236 | -401.885292 | -401.926254 | 30.398 | CC1C[C-]2[NH+]1C=CC2=O | CC1C[C-]2C(=O)C=C[NH+]21 | false | CC1CC2C(C)CCC12 | O=C1C=C[NH+]2CC[C-]12 | 123.155 | 32.4317 | -0.70811 | 1 | 1 |
76,463 | 2.6446 | 1.43731 | 1.15929 | 0.054 | 90.72 | -0.2512 | 0.0823 | 0.3335 | 1,193.5804 | 0.205892 | -351.091095 | -351.082198 | -351.081254 | -351.124245 | 35.006 | CC1C(C)C11C2CC1C2 | CC1C(C)C12C1CC2C1 | false | CC1C(C)C12C1CC2C1 | C1C2CC1C21CC1 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
110,130 | 1.85126 | 1.20424 | 0.85043 | 3.0721 | 80.48 | -0.2483 | -0.0275 | 0.2208 | 1,435.5432 | 0.180502 | -424.219007 | -424.208643 | -424.207699 | -424.255126 | 36.931 | CCC1C(CO)C1C=O | CCC1C(C=O)C1CO | false | CCC1C(CC)C1CC | C1CC1 | 128.171 | 33.9108 | 0.4498 | 2 | 1 |
43,469 | 2.61834 | 1.83342 | 1.28609 | 2.0251 | 71.38 | -0.2462 | -0.0151 | 0.2312 | 969.211 | 0.128303 | -434.084973 | -434.078153 | -434.077208 | -434.116166 | 27.323 | N=C1NC(=O)C2CC1N2 | N=C1NC(=O)C2CC1N2 | true | CC1CC(C)C2CC1C2 | N=C1NC(=O)C2CC1N2 | 125.131 | 31.1981 | -1.17603 | 3 | 3 |
45,312 | 3.51956 | 1.47511 | 1.25281 | 5.0066 | 68.97 | -0.2582 | 0 | 0.2582 | 997.7916 | 0.127584 | -437.952604 | -437.945763 | -437.944819 | -437.98415 | 26.72 | O=C1NC2C=CCC2O1 | O=C1NC2C=CCC2O1 | true | CC1CC2CCCC2C1 | O=C1NC2C=CCC2O1 | 125.127 | 30.9497 | 0.4233 | 2 | 1 |
95,008 | 3.01488 | 1.67376 | 1.27201 | 1.3713 | 83.37 | -0.206 | 0.0866 | 0.2926 | 1,055.1439 | 0.185329 | -383.192302 | -383.184967 | -383.184023 | -383.223638 | 30.433 | CN1CCN2C3CC2C13 | CN1CCN2C3CC2C31 | false | CC1CCC2C3CC2C13 | C1CN2C3CC2C3N1 | 124.187 | 35.317 | -0.2431 | 2 | 0 |
41,264 | 3.39769 | 1.82994 | 1.46143 | 1.5877 | 81.74 | -0.2021 | 0.0773 | 0.2794 | 945.2305 | 0.174179 | -365.929103 | -365.922599 | -365.921654 | -365.959503 | 28.057 | C1CC23CN4CC(C12)C34 | C1CC23CN4CC(C12)C43 | false | C1C2CC34CCC3C1C24 | C1CC23CN4CC(C12)C43 | 121.183 | 34.008 | 0.7104 | 1 | 0 |
74,364 | 2.68562 | 1.25986 | 1.01421 | 1.6599 | 84.51 | -0.2398 | 0.0155 | 0.2553 | 1,243.8801 | 0.158517 | -385.863766 | -385.854859 | -385.853915 | -385.897309 | 33.695 | CC1=CC(COC1)C#C | C#CC1C=C(C)COC1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 122.167 | 36.899 | 1.2123 | 1 | 0 |
35,527 | 3.07175 | 1.48628 | 1.39013 | 4.6056 | 74.38 | -0.2667 | 0.0173 | 0.284 | 996.1725 | 0.15093 | -401.97561 | -401.968523 | -401.967579 | -402.007175 | 28.278 | N#CC1OC2CCC1C2 | N#CC1OC2CCC1C2 | true | CCC1CC2CCC1C2 | C1CC2CC1CO2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
577 | 11.77386 | 2.11484 | 1.92267 | 4.358 | 50.95 | -0.2611 | 0.0199 | 0.281 | 625.5614 | 0.096776 | -265.386781 | -265.380879 | -265.379935 | -265.416377 | 20.445 | N#CCN1CC1 | N#CCN1CC1 | true | CCCC1CC1 | C1CN1 | 82.106 | 22.053 | -0.17442 | 2 | 0 |
70,332 | 2.22014 | 2.02713 | 1.37325 | 2.1055 | 77.62 | -0.2184 | 0.0731 | 0.2915 | 1,012.118 | 0.171003 | -403.110187 | -403.10198 | -403.101036 | -403.142172 | 33.383 | CC12CN1CC1CC21O | CC12CN1CC1CC12O | false | CC12CC1CC1CC12C | C1C2CN3CC3C12 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
65,288 | 2.68751 | 1.3338 | 1.07809 | 1.5374 | 78.97 | -0.2416 | 0.027 | 0.2686 | 1,165.0571 | 0.145426 | -401.865404 | -401.856349 | -401.855405 | -401.8991 | 33.705 | CC1(NC11COC1)C#C | C#CC1(C)NC12COC2 | false | CCC1(C)CC12CCC2 | C1NC12COC2 | 123.155 | 33.9237 | -0.2495 | 2 | 1 |
37,268 | 3.73517 | 2.00275 | 1.9319 | 1.0066 | 72.28 | -0.2271 | 0.071 | 0.2981 | 786.5828 | 0.140006 | -380.770121 | -380.764664 | -380.76372 | -380.799531 | 24.312 | C1C2C3C4C5C(C4N12)N35 | C1C2C3C4C(C5C4N35)N12 | false | C1C2C1C1C3C2C2C1C32 | C1C2C3C4C(C5C4N35)N12 | 120.155 | 30.975 | -0.8824 | 2 | 0 |
49,486 | 2.63407 | 1.27439 | 1.01705 | 4.3272 | 71.94 | -0.2456 | -0.0371 | 0.2085 | 1,164.6637 | 0.123571 | -437.870522 | -437.862414 | -437.861469 | -437.904121 | 29.171 | O=CC1C2CN(C=O)C12 | O=CC1C2CN(C=O)C12 | true | CCC1CC2C(CC)C12 | C1NC2CC12 | 125.127 | 29.602 | -0.7281 | 2 | 0 |
63,922 | 2.93394 | 1.54493 | 1.53443 | 2.456 | 76.86 | -0.2265 | 0.0735 | 0.3 | 989.816 | 0.171819 | -403.108662 | -403.10084 | -403.099896 | -403.140328 | 32.037 | CC1(O)CC2CN3C2C13 | CC1(O)CC2CN3C2C31 | false | CC1(C)CC2CC3C2C31 | C1CC2C3C1CN23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
100,633 | 2.41741 | 1.08485 | 0.94509 | 4.9934 | 82.07 | -0.2776 | 0.0418 | 0.3193 | 1,363.1145 | 0.191463 | -404.366261 | -404.355107 | -404.354162 | -404.402262 | 40.502 | CC(CO)C(C)(C)C#N | CC(CO)C(C)(C)C#N | true | CCC(C)C(C)(C)CC | 127.187 | 35.6438 | 1.16458 | 2 | 1 | |
60,885 | 2.15987 | 1.49225 | 1.08029 | 2.3037 | 69.69 | -0.2606 | -0.0404 | 0.2202 | 1,137.9897 | 0.13334 | -458.9692 | -458.96024 | -458.959295 | -459.003189 | 32.646 | OC(C=O)C1(CC1)C=O | O=CC(O)C1(C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
50,189 | 2.43369 | 1.58513 | 1.17763 | 6.3677 | 71.14 | -0.2529 | 0.0025 | 0.2554 | 1,039.3173 | 0.113078 | -416.799803 | -416.792032 | -416.791088 | -416.832751 | 28.192 | O=CN1CC2C(C#N)C12 | N#CC1C2CN(C=O)C12 | false | CCC1CC2C(CC)C12 | C1NC2CC12 | 122.127 | 29.151 | -0.40342 | 2 | 0 |
78,795 | 2.22628 | 1.87057 | 1.63492 | 1.1476 | 68.17 | -0.2392 | -0.0116 | 0.2276 | 922.7594 | 0.12324 | -437.836736 | -437.828997 | -437.828053 | -437.868642 | 29.929 | CC1N2C3C2C1(O)C3=O | CC1N2C3C(=O)C1(O)C32 | false | CC1C2C3C(C)C1(C)C23 | O=C1C2CN3C1C23 | 125.127 | 28.8338 | -1.2449 | 3 | 1 |
17,325 | 2.89373 | 2.49981 | 1.78499 | 1.8133 | 55.96 | -0.2368 | 0.0457 | 0.2825 | 750.0993 | 0.105762 | -419.576029 | -419.569334 | -419.56839 | -419.606403 | 26.712 | OC1C2C3OC3C12O | OC1C2C3OC3C12O | true | CC1C2C3CC3C12C | C1C2C1C1OC21 | 114.1 | 23.1076 | -1.5108 | 3 | 2 |
122,888 | 4.62002 | 0.50515 | 0.46911 | 5.1422 | 83.98 | -0.2712 | 0.0384 | 0.3097 | 2,280.5051 | 0.192591 | -404.368329 | -404.357195 | -404.356251 | -404.405851 | 38.674 | CC(CCCCO)C#N | CC(C#N)CCCCO | false | CCCCCC(C)CC | 127.187 | 35.7138 | 1.30868 | 2 | 1 | |
72,529 | 2.61739 | 1.66532 | 1.65017 | 1.5145 | 81.52 | -0.2334 | 0.0151 | 0.2485 | 987.0289 | 0.185156 | -387.108646 | -387.101026 | -387.100081 | -387.140023 | 31.676 | CC12CCC(OC1)C=C2 | CC12C=CC(CC1)OC2 | false | CC12CCC(CC1)CC2 | C1=CC2CCC1CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
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