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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
85,250 | 2.78973 | 1.32136 | 0.99934 | 2.8824 | 83.62 | -0.2344 | -0.011 | 0.2234 | 1,252.2556 | 0.182878 | -387.126176 | -387.117508 | -387.116564 | -387.159378 | 33.797 | CC1CC(=O)C2(CC2)C1 | CC1CC(=O)C2(CC2)C1 | true | CC1CC(C)C2(CC2)C1 | O=C1CCCC12CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
87,554 | 2.62746 | 1.41521 | 1.18001 | 1.0817 | 82.8 | -0.2373 | 0.0797 | 0.317 | 1,149.085 | 0.181826 | -387.041518 | -387.032727 | -387.031783 | -387.074472 | 34.715 | CC1C2CC2C11CC1O | CC1C2CC2C12CC2O | false | CC1CC12C(C)C1CC12 | C1C2CC3(CC3)C12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
69,910 | 2.73747 | 1.76383 | 1.41473 | 2.2877 | 75 | -0.2357 | 0.0006 | 0.2364 | 967.9342 | 0.149031 | -401.917651 | -401.910363 | -401.909419 | -401.949079 | 29.601 | CC12NC1C1CC2C1=O | CC12NC1C1CC2C1=O | true | CC1C2CC1C1(C)CC21 | O=C1C2CC1C1NC21 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
36,513 | 4.25472 | 0.96804 | 0.83167 | 5.7322 | 73.96 | -0.265 | 0.0078 | 0.2728 | 1,331.5081 | 0.138007 | -418.037919 | -418.029851 | -418.028907 | -418.071232 | 29.534 | N#CCC1CCOC=N1 | N#CCC1CCOC=N1 | true | CCCC1CCCCC1 | C1=NCCCO1 | 124.143 | 33.079 | 0.71728 | 3 | 0 |
105,526 | 2.35527 | 1.2637 | 1.0387 | 0.0497 | 92.21 | -0.2607 | 0.0834 | 0.3441 | 1,330.5686 | 0.229292 | -352.333234 | -352.323543 | -352.322599 | -352.368254 | 37.708 | CCC1(CCC1)C1CC1 | CCC1(C2CC2)CCC1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CC2)C1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
97,787 | 3.16816 | 0.76946 | 0.65014 | 1.2696 | 77.5 | -0.2559 | -0.0043 | 0.2515 | 1,654.7971 | 0.109137 | -420.521499 | -420.511941 | -420.510997 | -420.557831 | 33.143 | OCC#CC1OC1C#C | C#CC1OC1C#CCO | false | CCCCC1CC1CC | C1CO1 | 122.123 | 32.3558 | -0.6173 | 2 | 1 |
82,800 | 3.86081 | 1.66069 | 1.52954 | 1.8 | 70.83 | -0.2376 | -0.0004 | 0.2373 | 889.7883 | 0.138883 | -421.800604 | -421.794412 | -421.793468 | -421.830755 | 26.769 | OC1C2OC3C=CC2C13 | OC1C2OC3C=CC2C31 | false | CC1C2CC3CCC2C31 | C1=CC2C3CC2C1O3 | 124.139 | 30.7878 | -0.0695 | 2 | 1 |
97,944 | 5.1263 | 0.56719 | 0.54329 | 1.9529 | 88.17 | -0.2429 | 0.0512 | 0.2942 | 2,097.2484 | 0.181407 | -387.046639 | -387.036356 | -387.035412 | -387.085256 | 35.273 | CCC#CCC1COC1 | CCC#CCC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
79,105 | 2.47429 | 1.97061 | 1.51693 | 2.7987 | 74.99 | -0.2104 | -0.0176 | 0.1928 | 934.0478 | 0.148685 | -401.923214 | -401.915863 | -401.914919 | -401.954846 | 29.227 | CN1C2C3CC(=O)C1C23 | CN1C2C(=O)CC3C2C31 | false | CC1CC2C3C(C)C1C23 | O=C1CC2C3NC1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
73,532 | 2.45517 | 2.10034 | 1.34686 | 1.5723 | 81.18 | -0.2233 | -0.0043 | 0.219 | 973.9563 | 0.160491 | -385.822621 | -385.815393 | -385.814449 | -385.853579 | 30.611 | OC12CCC=C3CC1C23 | OC12CCC=C3CC1C32 | false | CC12CCCC3CC1C32 | C1=C2CC3C(CC1)C23 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
87,774 | 3.92415 | 1.04198 | 1.03641 | 1.1086 | 80.52 | -0.2384 | 0.0779 | 0.3163 | 1,281.439 | 0.169295 | -403.092006 | -403.083101 | -403.082157 | -403.125308 | 34.195 | CC1NC11CC2(C)OC12 | CC1NC12CC1(C)OC12 | false | CC1CC12CC1(C)CC12 | C1NC12CC1OC12 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
64,074 | 3.16651 | 1.16334 | 1.05654 | 3.7393 | 86.03 | -0.2345 | -0.047 | 0.1875 | 1,240.8008 | 0.182635 | -387.13994 | -387.131053 | -387.130109 | -387.173056 | 34.858 | CC1(C)CCC(=O)C=C1 | CC1(C)C=CC(=O)CC1 | false | CC1CCC(C)(C)CC1 | O=C1C=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
113,859 | 2.89928 | 1.03916 | 0.84017 | 1.8856 | 79.2 | -0.2409 | 0.0705 | 0.3114 | 1,410.9132 | 0.181705 | -424.171091 | -424.161694 | -424.16075 | -424.206417 | 33.73 | COC1CC1C1COC1 | COC1CC1C1COC1 | true | CCC1CC1C1CCC1 | C1CC1C1COC1 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
59,353 | 2.77512 | 1.01652 | 0.84521 | 0.1114 | 96.03 | -0.2731 | 0.0759 | 0.349 | 1,545.6532 | 0.25096 | -353.56426 | -353.553351 | -353.552407 | -353.59955 | 41.796 | CC(C)C1CC(C)C1C | CC(C)C1CC(C)C1C | true | CC(C)C1CC(C)C1C | C1CCC1 | 126.243 | 41.273 | 2.9345 | 0 | 0 |
37,423 | 2.86255 | 2.12222 | 1.73093 | 1.8852 | 76.34 | -0.2066 | 0.0667 | 0.2733 | 864.6761 | 0.164018 | -382.008896 | -382.002803 | -382.001859 | -382.038949 | 26.674 | C1C2CC3C4NC4C1N23 | C1C2CC3C4NC4C1N23 | true | C1C2C1C1CC3CC2C31 | C1C2CC3C4NC4C1N23 | 122.171 | 33.1487 | -0.4444 | 2 | 1 |
133,874 | 3.17845 | 1.97751 | 1.91188 | 0.6916 | 74.29 | -0.2264 | 0.0641 | 0.2906 | 827.7783 | 0.151586 | -401.835917 | -401.830161 | -401.829217 | -401.865555 | 25.762 | C1N2C3CC4CC2C13O4 | C1C2CC3N4CC3(O2)C14 | false | C1C2CC3C4CC3(C2)C14 | C1C2CC3N4CC3(O2)C14 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
46,819 | 2.61789 | 1.64915 | 1.18357 | 2.5462 | 76.08 | -0.247 | -0.0289 | 0.2181 | 1,043.6055 | 0.123723 | -400.711195 | -400.703328 | -400.702384 | -400.743514 | 30.35 | O=C1CCN2CC12C#C | C#CC12CN1CCC2=O | false | CCC12CC1CCC2C | O=C1CCN2CC12 | 121.139 | 32.761 | -0.3532 | 2 | 0 |
82,674 | 2.7429 | 1.61605 | 1.23234 | 2.1138 | 83.21 | -0.2352 | 0.0335 | 0.2687 | 1,055.2915 | 0.147066 | -364.712522 | -364.704568 | -364.703623 | -364.74466 | 31.493 | CC1C2CN3C2C13C#C | C#CC12C(C)C3CN1C32 | false | CCC12C(C)C3CC1C32 | C1C2CN3C1C23 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
128,224 | 2.7359 | 1.38467 | 0.92619 | 7.0251 | 71.87 | -0.2355 | -0.0596 | 0.1759 | 1,194.0981 | 0.112815 | -450.122499 | -450.114162 | -450.113218 | -450.155863 | 29.438 | CNC1=CN=NN1C=O | CNc1cnnn1C=O | false | CCC1CCCC1CC | c1c[nH]nn1 | 126.119 | 31.7172 | -0.6419 | 5 | 1 |
98,423 | 2.51216 | 1.25214 | 1.00713 | 1.513 | 80.67 | -0.2624 | 0.0152 | 0.2776 | 1,296.9802 | 0.180392 | -424.260211 | -424.24997 | -424.249026 | -424.295326 | 37.176 | COC(=O)C1(C)CC1C | COC(=O)C1(C)CC1C | true | CCC(C)C1(C)CC1C | C1CC1 | 128.171 | 33.904 | 1.2055 | 2 | 0 |
30,050 | 2.76014 | 1.55851 | 1.00653 | 1.9352 | 78.85 | -0.2162 | -0.0118 | 0.2044 | 1,136.4475 | 0.137691 | -418.08398 | -418.075441 | -418.074497 | -418.117353 | 31.856 | CN1C=CC=C1C(N)=O | Cn1cccc1C(N)=O | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 124.143 | 33.9309 | 0.124 | 2 | 1 |
113,268 | 4.52108 | 0.75058 | 0.70833 | 3.1877 | 80.5 | -0.2469 | -0.0238 | 0.223 | 1,655.3049 | 0.178453 | -424.228678 | -424.218033 | -424.217089 | -424.265518 | 37.345 | CCC1OC1(C)CC=O | CCC1OC1(C)CC=O | true | CCCC1(C)CC1CC | C1CO1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
76,291 | 2.43012 | 1.64029 | 1.09671 | 1.5813 | 67.61 | -0.244 | -0.0188 | 0.2251 | 1,071.0888 | 0.126184 | -471.243726 | -471.235326 | -471.234382 | -471.276782 | 31.493 | NC1C(O)C(=O)NC1=N | N=C1NC(=O)C(O)C1N | false | CC1CC(C)C(C)C1C | N=C1CCC(=O)N1 | 129.119 | 29.8516 | -2.21833 | 4 | 4 |
1,538 | 5.2837 | 1.29556 | 1.09216 | 5.0868 | 61.31 | -0.28 | 0.0362 | 0.3163 | 1,038.6339 | 0.13567 | -325.790444 | -325.781991 | -325.781047 | -325.823588 | 28.981 | CC(CCO)C#N | CC(C#N)CCO | false | CCCC(C)CC | 99.133 | 26.4798 | 0.52848 | 2 | 1 | |
69,693 | 3.65533 | 1.33855 | 1.24588 | 5.465 | 73.91 | -0.2289 | 0.031 | 0.2599 | 1,050.4151 | 0.134989 | -417.927062 | -417.919236 | -417.918291 | -417.959204 | 30.232 | CC12NC1C1C2N1C=O | CC12NC1C1C2N1C=O | true | CCC1C2C3CC3(C)C12 | N1C2C1C1NC21 | 124.143 | 30.8077 | -1.0603 | 2 | 1 |
130,160 | 2.07565 | 1.88778 | 0.98965 | 1.6839 | 73.58 | -0.2052 | 0.0205 | 0.2258 | 1,104.5665 | 0.101299 | -432.859407 | -432.850876 | -432.849932 | -432.892139 | 32.229 | NC1=NNC(O)=C1C#C | C#Cc1c(N)n[nH]c1O | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 123.115 | 32.5999 | -0.3212 | 3 | 3 |
124,596 | 2.66304 | 1.34062 | 1.10817 | 2.8212 | 72.82 | -0.2197 | 0.0179 | 0.2376 | 1,162.6855 | 0.148569 | -435.318668 | -435.309801 | -435.308856 | -435.352864 | 32.381 | CC(C)N1C=NNC1=O | CC(C)n1cn[nH]c1=O | false | CC(C)C1CCCC1C | O=c1[nH]cn[nH]1 | 127.147 | 33.2327 | 0.1523 | 3 | 1 |
8,211 | 2.7156 | 2.37248 | 1.59456 | 3.0855 | 71.44 | -0.2302 | 0.0711 | 0.3013 | 880.7949 | 0.165652 | -365.051274 | -365.043277 | -365.042332 | -365.083017 | 30.559 | CC12COCC1(C)N2 | CC12COCC1(C)N2 | true | CC12CCCC1(C)C2 | C1OCC2NC12 | 113.16 | 30.7647 | 0.1372 | 2 | 1 |
52,105 | 4.07786 | 0.93216 | 0.90936 | 3.9621 | 74.48 | -0.2595 | 0.0251 | 0.2846 | 1,343.7817 | 0.146843 | -439.039123 | -439.030509 | -439.029565 | -439.073494 | 31.256 | N=COCC12CCC1O2 | N=COCC12CCC1O2 | true | CCCCC12CCC1C2 | C1CC2OC12 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
11,158 | 5.7014 | 1.3045 | 1.07563 | 3.6356 | 76.83 | -0.241 | -0.07 | 0.1711 | 1,029.6762 | 0.106805 | -345.416484 | -345.40924 | -345.408296 | -345.448222 | 26.809 | O=C1CCC(=C1)C#C | C#CC1=CC(=O)CC1 | false | CCC1CCC(C)C1 | O=C1C=CCC1 | 106.124 | 31.157 | 0.9089 | 1 | 0 |
51,306 | 3.18334 | 1.25992 | 0.90777 | 2.2775 | 71.16 | -0.2384 | -0.0328 | 0.2056 | 1,196.9791 | 0.114358 | -454.026675 | -454.018745 | -454.017801 | -454.059613 | 28.845 | O=CNC1=CCNC1=O | O=CNC1=CCNC1=O | true | CCCC1CCCC1C | O=C1C=CCN1 | 126.115 | 30.2924 | -1.2539 | 2 | 2 |
17,367 | 4.11391 | 1.67756 | 1.36773 | 3.4327 | 67.61 | -0.2357 | 0.0303 | 0.2661 | 919.5726 | 0.142866 | -363.86508 | -363.857345 | -363.856401 | -363.898024 | 28.955 | NC(=O)C1CC2CC12 | NC(=O)C1CC2CC21 | false | CC(C)C1CC2CC21 | C1CC2CC12 | 111.144 | 28.8984 | 0.1277 | 1 | 1 |
70,136 | 2.44061 | 2.06333 | 1.29165 | 1.4574 | 66.27 | -0.2522 | -0.0214 | 0.2308 | 941.7297 | 0.11416 | -453.96981 | -453.962406 | -453.961462 | -454.001548 | 28.504 | NC12CC1N=COC2=O | NC12CC1N=COC2=O | true | CC1CCCC2CC12C | O=C1OC=NC2CC12 | 126.115 | 29.9074 | -0.9587 | 4 | 1 |
120,749 | 3.84256 | 0.79468 | 0.7219 | 1.8056 | 76.61 | -0.2534 | 0.078 | 0.3314 | 1,647.0067 | 0.179736 | -461.326866 | -461.316501 | -461.315557 | -461.363022 | 36.94 | COCC1OC1C(C)O | COCC1OC1C(C)O | true | CCCC1CC1C(C)C | C1CO1 | 132.159 | 32.2178 | -0.219 | 3 | 1 |
110,341 | 2.38018 | 1.32166 | 1.2251 | 3.2547 | 72.57 | -0.2376 | 0.0083 | 0.2459 | 1,130.8438 | 0.147055 | -439.066587 | -439.057607 | -439.056663 | -439.100787 | 32.481 | CN1C2C(CO)C2C1=O | CN1C(=O)C2C(CO)C21 | false | CCC1C2C(C)C(C)C12 | O=C1NC2CC12 | 127.143 | 30.6238 | -0.9347 | 2 | 1 |
6,615 | 3.23919 | 1.55194 | 1.41385 | 1.5274 | 77.47 | -0.2407 | 0.0771 | 0.3177 | 1,034.3474 | 0.198724 | -350.198604 | -350.189293 | -350.188349 | -350.232148 | 34.895 | CC(C)(C)C1CCO1 | CC(C)(C)C1CCO1 | true | CC(C)(C)C1CCC1 | C1COC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
45,440 | 2.45593 | 1.69244 | 1.67987 | 4.5625 | 73.27 | -0.2526 | 0.0227 | 0.2753 | 954.078 | 0.163616 | -423.095421 | -423.088339 | -423.087395 | -423.126935 | 28.404 | O=C1OC2CCC1CC2 | O=C1OC2CCC1CC2 | true | CC1CC2CCC1CC2 | O=C1OC2CCC1CC2 | 126.155 | 31.838 | 1.102 | 2 | 0 |
83,095 | 2.21754 | 1.94873 | 1.8423 | 1.6859 | 78.86 | -0.2324 | 0.0017 | 0.234 | 913.0932 | 0.162617 | -385.90346 | -385.896509 | -385.895564 | -385.934168 | 29.626 | OC1C2CC=CC1C=C2 | OC1C2C=CCC1C=C2 | false | CC1C2CCCC1CC2 | C1=CC2C=CC(C1)C2 | 122.167 | 35.8838 | 1.1094 | 1 | 1 |
83,378 | 2.71563 | 1.75392 | 1.55718 | 1.073 | 74.43 | -0.238 | 0.0488 | 0.2868 | 954.8328 | 0.160316 | -422.935714 | -422.928521 | -422.927577 | -422.966869 | 29.622 | CC1C2COC11COC21 | CC1C2COC13COC23 | false | CC1C2CCC13CCC23 | C1OC23COC2C1C3 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
13,893 | 2.54273 | 1.58709 | 1.18639 | 0.1405 | 85.27 | -0.2569 | 0.0766 | 0.3335 | 1,169.9625 | 0.221631 | -314.271967 | -314.261684 | -314.260739 | -314.306613 | 38.011 | CC(C)C1C(C)C1C | CC(C)C1C(C)C1C | true | CC(C)C1C(C)C1C | C1CC1 | 112.216 | 36.656 | 2.5444 | 0 | 0 |
65,287 | 2.57579 | 1.37227 | 1.11518 | 3.1721 | 81.01 | -0.2598 | 0.016 | 0.2758 | 1,165.3601 | 0.158997 | -382.057145 | -382.048213 | -382.047269 | -382.09079 | 33.406 | CC1(NC11CCC1)C#N | CC1(C#N)NC12CCC2 | false | CCC1(C)CC12CCC2 | C1CC2(C1)CN2 | 122.171 | 33.7357 | 0.79458 | 2 | 1 |
38,328 | 4.05253 | 1.48311 | 1.24615 | 0.4238 | 71.87 | -0.2387 | 0.0169 | 0.2556 | 992.6533 | 0.138836 | -417.944682 | -417.937984 | -417.93704 | -417.975962 | 26.71 | C1C2NC1C21CN=CO1 | C1=NCC2(O1)C1CC2N1 | false | C1CCC2(C1)C1CC2C1 | C1=NCC2(O1)C1CC2N1 | 124.143 | 32.5037 | -0.4722 | 3 | 1 |
103,632 | 2.11797 | 1.20021 | 1.14482 | 1.3986 | 88.11 | -0.2451 | 0.0644 | 0.3095 | 1,328.9511 | 0.227172 | -389.491185 | -389.480404 | -389.47946 | -389.526277 | 41.041 | CCC1(C)CC(C)C1O | CCC1(C)CC(C)C1O | true | CCC1(C)CC(C)C1C | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
90,837 | 3.20975 | 1.83244 | 1.44642 | 1.5143 | 78.82 | -0.2368 | 0.0869 | 0.3237 | 948.3039 | 0.160865 | -385.800632 | -385.793886 | -385.792941 | -385.831364 | 28.404 | CC1OC2C3C4CC13C24 | CC1OC2C3C4CC13C42 | false | CC1CC2C3C4CC13C24 | C1OC2C3C4CC13C42 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
128,836 | 6.03332 | 0.69274 | 0.65778 | 3.6498 | 72.2 | -0.2684 | -0.0377 | 0.2307 | 1,673.6237 | 0.134805 | -455.113131 | -455.104237 | -455.103293 | -455.148294 | 30.571 | COCCC1=CN=NO1 | COCCc1cnno1 | false | CCCCC1CCCC1 | c1conn1 | 128.131 | 29.878 | 0.2585 | 4 | 0 |
95,632 | 2.35875 | 1.55364 | 1.10299 | 2.2166 | 76.72 | -0.2592 | 0.0155 | 0.2747 | 1,156.2231 | 0.172118 | -440.30608 | -440.297188 | -440.296244 | -440.339647 | 33.782 | CC1CCOC(=N)C1O | CC1CCOC(=N)C1O | true | CC1CCCC(C)C1C | N=C1CCCCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
77,483 | 2.06412 | 1.52678 | 1.42076 | 1.561 | 64.09 | -0.2339 | 0.0579 | 0.2918 | 1,032.0045 | 0.133685 | -496.049966 | -496.040914 | -496.03997 | -496.082941 | 34.746 | OC1C2(O)CC(O)C12O | OC1CC2(O)C(O)C12O | false | CC1CC2(C)C(C)C12C | C1CC2CC12 | 132.115 | 26.5302 | -2.4123 | 4 | 4 |
87,732 | 3.28813 | 1.11197 | 0.94628 | 1.8472 | 85.94 | -0.2377 | 0.0113 | 0.249 | 1,333.2381 | 0.181775 | -387.096933 | -387.087888 | -387.086943 | -387.130985 | 34.556 | CC1OC11CC(C)C=C1 | CC1C=CC2(C1)OC2C | false | CC1CCC2(C1)CC2C | C1=CC2(CC1)CO2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
27,355 | 2.00018 | 1.84217 | 0.97051 | 5.7051 | 74.96 | -0.2417 | -0.036 | 0.2057 | 1,179.3382 | 0.12345 | -437.957748 | -437.94925 | -437.948306 | -437.991172 | 30.66 | CC1=CC(=O)N=C(C)O1 | Cc1cc(=O)nc(C)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccocn1 | 125.127 | 32.247 | 0.65164 | 3 | 0 |
35,040 | 3.28187 | 1.46038 | 1.41654 | 3.908 | 67.56 | -0.2729 | 0.0216 | 0.2945 | 956.6148 | 0.127256 | -437.901385 | -437.894558 | -437.893614 | -437.932692 | 26.57 | N#CC1C2COC1OC2 | N#CC1C2COC1OC2 | true | CCC1C2CCC1CC2 | C1OC2CC1CO2 | 125.127 | 28.285 | 0.12888 | 3 | 0 |
53,431 | 2.86113 | 1.07155 | 0.89972 | 3.2802 | 69.73 | -0.2607 | -0.0047 | 0.256 | 1,316.7158 | 0.11156 | -457.767982 | -457.759175 | -457.75823 | -457.803866 | 29.765 | CC#CC1OCOC1=O | CC#CC1OCOC1=O | true | CCCC1CCCC1C | O=C1COCO1 | 126.111 | 29.282 | -0.0908 | 3 | 0 |
29,978 | 3.19037 | 1.65031 | 1.153 | 3.0438 | 81.43 | -0.1901 | -0.0078 | 0.1823 | 1,044.0655 | 0.139186 | -380.914281 | -380.907071 | -380.906127 | -380.945738 | 28.582 | CC1C=CC2=C1N=CN2 | CC1C=Cc2[nH]cnc21 | false | CC1CCC2CCCC12 | C1=Cc2[nH]cnc2C1 | 120.155 | 36.0367 | 1.54 | 1 | 1 |
118,064 | 3.41177 | 0.68463 | 0.60162 | 1.2794 | 93.32 | -0.2594 | 0.0737 | 0.3331 | 2,006.7463 | 0.249494 | -390.707546 | -390.695383 | -390.694439 | -390.745437 | 44.083 | CCCC(O)C(C)CC | CCCC(O)C(C)CC | true | CCCC(C)C(C)CC | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
92,029 | 2.82362 | 1.58105 | 1.20794 | 1.8536 | 77.13 | -0.2349 | 0.0678 | 0.3028 | 1,067.5221 | 0.174273 | -403.119763 | -403.112237 | -403.111293 | -403.15138 | 31.147 | OC1CC2CC2C2NC12 | OC1CC2CC2C2NC12 | true | CC1CC2CC2C2CC12 | C1CC2NC2C2CC12 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
428 | 4.87211 | 4.14032 | 2.44584 | 2.1771 | 46.67 | -0.2509 | -0.0284 | 0.2226 | 517.5463 | 0.095379 | -306.368494 | -306.362423 | -306.361478 | -306.398118 | 21.28 | OC1CCC1=O | O=C1CCC1O | false | CC1CCC1C | O=C1CCC1 | 86.09 | 20.2478 | -0.2898 | 2 | 1 |
109,301 | 3.05138 | 1.11743 | 0.85722 | 1.9155 | 84.53 | -0.2377 | 0.036 | 0.2737 | 1,427.0273 | 0.194364 | -404.388605 | -404.37906 | -404.378116 | -404.423263 | 35.485 | CCC1=NCCC(C)O1 | CCC1=NCCC(C)O1 | true | CCC1CCCC(C)C1 | C1=NCCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
50,107 | 2.02962 | 1.49707 | 0.94283 | 5.8226 | 70.24 | -0.2476 | -0.0217 | 0.2259 | 1,206.4499 | 0.122099 | -437.871619 | -437.862627 | -437.861683 | -437.906629 | 31.372 | O=CC1CC1OCC#N | N#CCOC1CC1C=O | false | CCCCC1CC1CC | C1CC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
58,326 | 2.63069 | 0.80122 | 0.70924 | 2.9023 | 83.24 | -0.2552 | -0.0269 | 0.2283 | 1,702.3496 | 0.201026 | -425.435693 | -425.424153 | -425.423209 | -425.473683 | 40.167 | CC(C)C(C)OCC=O | CC(C)C(C)OCC=O | true | CCCCC(C)C(C)C | 130.187 | 36.316 | 1.2464 | 2 | 0 | |
84,055 | 3.45627 | 1.20357 | 0.99344 | 1.0378 | 83.78 | -0.2262 | -0.0271 | 0.1991 | 1,188.7159 | 0.135483 | -384.64954 | -384.641354 | -384.640409 | -384.682109 | 31.905 | OC1C=C(C#C)C2CC12 | C#CC1=CC(O)C2CC12 | false | CCC1CC(C)C2CC12 | C1=CC2CC2C1 | 120.151 | 34.5198 | 0.5566 | 1 | 1 |
2,338 | 5.83041 | 1.30786 | 1.17274 | 1.1213 | 72.2 | -0.2195 | 0.0912 | 0.3107 | 1,090.8615 | 0.182356 | -291.017966 | -291.00942 | -291.008476 | -291.050972 | 30.791 | CCCN1CC1C | CCCN1CC1C | true | CCCC1CC1C | C1CN1 | 99.177 | 31.326 | 1.1005 | 1 | 0 |
3,006 | 7.37301 | 1.55423 | 1.4241 | 1.9444 | 55.35 | -0.2666 | -0.0386 | 0.228 | 838.978 | 0.113153 | -361.698233 | -361.691131 | -361.690186 | -361.729684 | 24.989 | OCC(=O)C1CN1 | O=C(CO)C1CN1 | false | CCC(C)C1CC1 | C1CN1 | 101.105 | 23.8835 | -1.4804 | 3 | 2 |
123,124 | 6.13973 | 0.46057 | 0.44659 | 4.5924 | 77.46 | -0.2434 | 0.0595 | 0.3029 | 2,397.1061 | 0.181735 | -457.581131 | -457.569977 | -457.569033 | -457.619768 | 38.625 | NC(=O)NCCCCO | NC(=O)NCCCCO | true | CCCCCCC(C)C | 132.163 | 33.9059 | -0.5728 | 2 | 3 | |
59,660 | 2.28873 | 1.31007 | 1.04341 | 2.5829 | 81.62 | -0.2545 | 0.0669 | 0.3213 | 1,280.7777 | 0.203656 | -425.42359 | -425.413231 | -425.412287 | -425.458316 | 39.656 | CC(O)C1CCC1(C)O | CC(O)C1CCC1(C)O | true | CC(C)C1CCC1(C)C | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
69,355 | 3.12003 | 1.20374 | 1.04019 | 3.6093 | 76.12 | -0.2443 | -0.0187 | 0.2256 | 1,193.0328 | 0.156827 | -423.004562 | -422.995491 | -422.994547 | -423.038074 | 34.461 | CC1(CC2(O)CC12)C=O | CC1(C=O)CC2(O)CC12 | false | CCC1(C)CC2(C)CC12 | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
125,884 | 3.55099 | 1.23984 | 1.08188 | 2.1394 | 81.33 | -0.2363 | 0.0228 | 0.2591 | 1,173.9687 | 0.161231 | -382.078657 | -382.070533 | -382.069589 | -382.111941 | 30.749 | CC1CC1N1C=CC=N1 | CC1CC1n1cccn1 | false | CC1CC1C1CCCC1 | c1cnn(C2CC2)c1 | 122.171 | 35.045 | 1.464 | 2 | 0 |
48,058 | 2.13849 | 1.37029 | 1.02147 | 0.5365 | 71.21 | -0.2565 | -0.1068 | 0.1497 | 1,163.4197 | 0.083746 | -419.357399 | -419.347933 | -419.346989 | -419.392499 | 32.65 | O=CC(=O)C(C#C)C#C | C#CC(C#C)C(=O)C=O | false | CCC(C)C(CC)CC | 120.107 | 32.227 | -0.363 | 2 | 0 | |
69,770 | 3.13908 | 1.62366 | 1.44513 | 0.5738 | 73.23 | -0.2422 | 0.0643 | 0.3065 | 979.7307 | 0.160615 | -423.003169 | -422.995933 | -422.994989 | -423.03435 | 29.788 | CC12CC3CC(O3)C1O2 | CC12CC3CC(O3)C1O2 | true | CC12CC3CC(C3)C1C2 | C1C2CC3OC3C1O2 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
77,988 | 2.95646 | 1.24465 | 1.0328 | 1.3067 | 84.32 | -0.2299 | 0.0367 | 0.2666 | 1,205.8606 | 0.157487 | -385.828908 | -385.81974 | -385.818796 | -385.86228 | 35.269 | CC1C2C(O)CC12C#C | C#CC12CC(O)C1C2C | false | CCC12CC(C)C1C2C | C1CC2CC12 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
5,902 | 3.06315 | 1.21486 | 1.07892 | 3.6651 | 70.98 | -0.2456 | -0.0326 | 0.213 | 1,175.3223 | 0.125354 | -383.722847 | -383.712711 | -383.711767 | -383.759113 | 33.845 | CC#CC(C)(O)C=O | CC#CC(C)(O)C=O | true | CCCC(C)(C)CC | 112.128 | 30.1378 | -0.0404 | 2 | 1 | |
91,606 | 2.32629 | 2.03456 | 1.5068 | 3.8132 | 66.61 | -0.2675 | 0.0061 | 0.2737 | 927.762 | 0.137887 | -459.016216 | -459.009141 | -459.008197 | -459.047634 | 28.018 | CC1OC2CC1C(=O)O2 | CC1OC2CC1C(=O)O2 | true | CC1CC2CC(C)C1C2 | O=C1OC2CC1CO2 | 128.127 | 28.534 | 0.2943 | 3 | 0 |
81,961 | 2.24154 | 1.57756 | 1.1654 | 0.3147 | 91.09 | -0.2588 | 0.0756 | 0.3345 | 1,214.3498 | 0.230039 | -352.364242 | -352.354832 | -352.353888 | -352.397564 | 37.727 | CC1C2CC2C(C)C1C | CC1C(C)C2CC2C1C | false | CC1C(C)C2CC2C1C | C1CC2CC2C1 | 124.227 | 39.089 | 2.5444 | 0 | 0 |
106,164 | 2.66217 | 1.46093 | 1.43647 | 1.4906 | 81.86 | -0.2473 | 0.0707 | 0.3181 | 1,061.7855 | 0.184018 | -387.046928 | -387.038907 | -387.037962 | -387.079349 | 31.897 | OCC12C3CC1CC2C3 | OCC12C3CC1CC2C3 | true | CCC12C3CC1CC2C3 | C1C2CC3CC1C23 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
104,893 | 2.40999 | 1.23176 | 1.1027 | 3.0812 | 80.92 | -0.2463 | 0.06 | 0.3063 | 1,255.6907 | 0.207132 | -425.436561 | -425.427125 | -425.42618 | -425.4709 | 36.46 | OCC1(CO)CCCC1 | OCC1(CO)CCCC1 | true | CCC1(CC)CCCC1 | C1CCCC1 | 130.187 | 35.0726 | 0.5314 | 2 | 2 |
116,009 | 1.93861 | 1.39627 | 0.89389 | 1.6487 | 88.9 | -0.2236 | 0.0209 | 0.2445 | 1,405.5439 | 0.204991 | -388.308158 | -388.298087 | -388.297143 | -388.343637 | 36.75 | CCC1OCC=C1CC | CCC1=CCOC1CC | false | CCC1CCCC1CC | C1=CCOC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
24,485 | 3.837 | 1.64 | 1.15708 | 1.7624 | 85.41 | -0.2231 | -0.0295 | 0.1936 | 1,007.8567 | 0.128496 | -363.695228 | -363.689001 | -363.688057 | -363.725593 | 25.691 | C1C=CC2=CC=CN=C12 | C1=Cc2cccnc2C1 | false | C1CCC2CCCC2C1 | C1=Cc2cccnc2C1 | 117.151 | 36.975 | 1.6509 | 1 | 0 |
49,247 | 2.93316 | 1.45538 | 1.07608 | 5.373 | 82.14 | -0.2041 | -0.0278 | 0.1763 | 1,116.4633 | 0.149445 | -401.964316 | -401.956533 | -401.955588 | -401.996991 | 29.713 | O=CC1=CNC2CCC12 | O=CC1=CNC2CCC12 | true | CCC1CCC2CCC12 | C1=CC2CCC2N1 | 123.155 | 33.7947 | 0.451 | 2 | 1 |
113,100 | 4.93404 | 0.63885 | 0.60761 | 2.8161 | 87.66 | -0.2459 | -0.0186 | 0.2273 | 1,895.5442 | 0.204109 | -388.299826 | -388.289632 | -388.288688 | -388.336396 | 36.732 | CCC1CC(CC=O)C1 | CCC1CC(CC=O)C1 | true | CCCC1CC(CC)C1 | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
1,715 | 4.7079 | 2.13499 | 1.91552 | 2.3577 | 57.78 | -0.2656 | -0.0352 | 0.2304 | 716.0438 | 0.124213 | -345.655534 | -345.648676 | -345.647731 | -345.686216 | 25.586 | OC1(CCC1)C=O | O=CC1(O)CCC1 | false | CCC1(C)CCC1 | C1CCC1 | 100.117 | 24.8648 | 0.1003 | 2 | 1 |
63,093 | 2.71959 | 1.41884 | 1.25937 | 4.5677 | 75.42 | -0.2594 | 0.0108 | 0.2702 | 1,093.7837 | 0.159552 | -423.069122 | -423.060767 | -423.059823 | -423.101657 | 32.213 | CC1(C)C2COC(=O)C12 | CC1(C)C2COC(=O)C21 | false | CC1CCC2C1C2(C)C | O=C1OCC2CC12 | 126.155 | 31.72 | 0.8154 | 2 | 0 |
129,139 | 4.18489 | 1.51174 | 1.15474 | 5.4 | 73.68 | -0.2468 | -0.0684 | 0.1784 | 996.2253 | 0.103027 | -428.998943 | -428.992256 | -428.991312 | -429.030138 | 25.602 | N=C1N=NN2CCC2=N1 | N=c1nnn2c(n1)CC2 | false | CC1CCC2CCC2C1 | N=c1nnn2c(n1)CC2 | 123.119 | 27.3757 | -1.29133 | 5 | 1 |
41,347 | 2.91719 | 1.79001 | 1.48924 | 1.864 | 80.42 | -0.2425 | 0.0745 | 0.317 | 970.1171 | 0.186908 | -387.081432 | -387.074697 | -387.073752 | -387.112099 | 29.008 | C1OC2CC3CCC12C3 | C1CC23COC2CC1C3 | false | C1CC23CCC2CC1C3 | C1CC23COC2CC1C3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
41,912 | 2.14053 | 2.12943 | 1.798 | 1.284 | 79.25 | -0.216 | 0.0725 | 0.2884 | 934.7816 | 0.187741 | -387.097911 | -387.091055 | -387.090111 | -387.12881 | 29.112 | C1CC2CCC3C1C3O2 | C1CC2C3CCC1OC23 | false | C1CC2C3CCC1CC23 | C1CC2C3CCC1OC23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
19,187 | 3.28152 | 2.14168 | 1.73591 | 2.5552 | 64.72 | -0.2369 | 0.0035 | 0.2404 | 792.8859 | 0.131532 | -383.699388 | -383.692737 | -383.691793 | -383.729671 | 27.219 | OC1C2C=CC1C2O | OC1C2C=CC1C2O | true | CC1C2CCC1C2C | C1=CC2CC1C2 | 112.128 | 28.1336 | -0.476 | 2 | 2 |
73,338 | 2.41896 | 1.92142 | 1.53791 | 2.5511 | 74.93 | -0.2272 | -0.0087 | 0.2185 | 946.4062 | 0.148594 | -401.938426 | -401.930889 | -401.929945 | -401.97016 | 29.631 | CC12CCN3C(C13)C2=O | CC12CCN3C(C1=O)C32 | false | CC1C2C3CCC1(C)C32 | O=C1C2CCN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
35,827 | 2.4932 | 1.74857 | 1.31293 | 4.1676 | 67.07 | -0.2686 | 0.0082 | 0.2768 | 976.6834 | 0.126047 | -437.86985 | -437.862435 | -437.86149 | -437.902576 | 27.306 | N#CC1OCC2OCC12 | N#CC1OCC2OCC12 | true | CCC1CCC2CCC12 | C1OCC2OCC12 | 125.127 | 28.583 | -0.07622 | 3 | 0 |
3,596 | 5.15813 | 2.00978 | 1.76047 | 2.7926 | 64.15 | -0.2324 | 0.0699 | 0.3023 | 775.2679 | 0.149965 | -305.846541 | -305.839468 | -305.838524 | -305.877501 | 26.345 | CC1NC1C1CN1 | CC1NC1C1CN1 | true | CC1CC1C1CC1 | C1NC1C1CN1 | 98.149 | 28.1764 | -0.6815 | 2 | 2 |
125,320 | 4.75142 | 0.86442 | 0.78173 | 2.6416 | 73.11 | -0.2552 | -0.0493 | 0.2059 | 1,433.6386 | 0.123102 | -434.076071 | -434.067192 | -434.066248 | -434.111921 | 30.052 | CC1=CN(CC=O)N=N1 | Cc1cn(CC=O)nn1 | false | CCCC1CCC(C)C1 | c1c[nH]nn1 | 125.131 | 30.823 | -0.21458 | 4 | 0 |
31,505 | 3.04457 | 1.07748 | 0.84961 | 0.3621 | 88.57 | -0.197 | 0.0304 | 0.2273 | 1,451.1966 | 0.181134 | -387.147632 | -387.137548 | -387.136604 | -387.18311 | 36.187 | CCC1=CC(C)=C(C)O1 | CCc1cc(C)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 124.183 | 37.56 | 2.45884 | 1 | 0 |
95,876 | 2.11597 | 1.53939 | 1.13009 | 2.6191 | 78.91 | -0.2359 | -0.0244 | 0.2115 | 1,186.1656 | 0.182476 | -424.252924 | -424.244034 | -424.24309 | -424.28641 | 33.847 | CC1CCCC(O1)C=O | CC1CCCC(C=O)O1 | false | CCC1CCCC(C)C1 | C1CCOCC1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
130,513 | 4.06889 | 1.68046 | 1.18928 | 3.5634 | 75.83 | -0.2182 | -0.1082 | 0.11 | 933.5265 | 0.09169 | -415.586666 | -415.580674 | -415.57973 | -415.616957 | 23.821 | O1N=CC=C2C=NC=C12 | c1cc2cncc-2on1 | false | C1CCC2CCCC2C1 | c1cc2cncc-2on1 | 120.111 | 30.92 | 1.1744 | 3 | 0 |
116,323 | 3.0179 | 1.28206 | 1.00382 | 0.4866 | 82.19 | -0.2184 | 0.0877 | 0.3061 | 1,261.979 | 0.19573 | -404.326159 | -404.317501 | -404.316557 | -404.359499 | 33.458 | CCC1OCCN2CC12 | CCC1OCCN2CC12 | true | CCC1CCCC2CC12 | C1CN2CC2CO1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
11,342 | 4.93876 | 1.36418 | 1.0845 | 5.6534 | 72.92 | -0.2073 | 0.0035 | 0.2109 | 1,063.9885 | 0.131681 | -379.945978 | -379.938168 | -379.937224 | -379.978129 | 28.504 | CNC1=CC(=N)OC1 | CNC1=CC(=N)OC1 | true | CCC1CCC(C)C1 | N=C1C=CCO1 | 112.132 | 30.8214 | 0.09717 | 3 | 2 |
53,626 | 2.30308 | 0.83054 | 0.61503 | 1.2451 | 83.19 | -0.2462 | -0.0184 | 0.2278 | 1,753.037 | 0.133989 | -418.011847 | -418.001589 | -418.000645 | -418.050465 | 34.085 | CC#CCN=CNC=O | CC#CCN=CNC=O | true | CCCCCCCCC | 124.143 | 36.0087 | -0.216 | 2 | 1 | |
106,594 | 4.34047 | 0.90958 | 0.90009 | 1.1809 | 86.97 | -0.2452 | 0.0883 | 0.3335 | 1,448.5681 | 0.205094 | -388.245347 | -388.23585 | -388.234906 | -388.279673 | 36.167 | CCC12CC(C1)(C2)OC | CCC12CC(OC)(C1)C2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1C2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
32,697 | 3.3444 | 1.0384 | 0.8473 | 3.2878 | 82.45 | -0.1818 | 0.036 | 0.2178 | 1,415.0372 | 0.158439 | -419.239045 | -419.229434 | -419.22849 | -419.274432 | 34.455 | CCN=C1NC=C(C)O1 | CCN=c1[nH]cc(C)o1 | false | CCCC1CCC(C)C1 | N=c1[nH]cco1 | 126.159 | 33.8997 | 0.83672 | 2 | 1 |
44,384 | 3.69878 | 1.54721 | 1.41345 | 2.885 | 75.82 | -0.2601 | 0.0267 | 0.2868 | 960.2444 | 0.151401 | -401.935127 | -401.928746 | -401.927802 | -401.96574 | 26.865 | N=C1OC2C3CC(C3)C12 | N=C1OC2C3CC(C3)C12 | true | CC1CC2C3CC(C3)C12 | N=C1OC2C3CC(C3)C12 | 123.155 | 32.3037 | 1.01847 | 2 | 1 |
40,723 | 4.10452 | 1.13511 | 1.07185 | 1.6451 | 78.92 | -0.2372 | 0.078 | 0.3152 | 1,198.5273 | 0.173616 | -403.094325 | -403.086934 | -403.08599 | -403.126563 | 29.697 | C1NC1C1OC2CC1C2 | C1C2CC1C(C1CN1)O2 | false | C1CC1C1CC2CC1C2 | C1C2CC1C(C1CN1)O2 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
52,721 | 3.03614 | 0.68509 | 0.5783 | 4.8432 | 83.49 | -0.2587 | 0.0031 | 0.2617 | 1,891.2894 | 0.143825 | -401.922343 | -401.911442 | -401.910498 | -401.961236 | 36.108 | CC#CC(C)OCC#N | CC#CC(C)OCC#N | true | CCCCC(C)CCC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
12,063 | 3.93902 | 1.5722 | 1.42363 | 2.8064 | 71.13 | -0.2255 | 0.0736 | 0.299 | 947.9184 | 0.165207 | -365.010551 | -365.002383 | -365.001439 | -365.04261 | 31.361 | CC1(CO)CC2NC12 | CC1(CO)CC2NC21 | false | CCC1(C)CC2CC21 | C1CC2NC12 | 113.16 | 30.5215 | -0.2709 | 2 | 2 |
121,884 | 2.20491 | 1.05255 | 0.97325 | 4.4659 | 71.22 | -0.2495 | 0.0162 | 0.2657 | 1,367.4617 | 0.170791 | -477.453261 | -477.443427 | -477.442483 | -477.489004 | 35.375 | CC[NH2+]CC(O)C([O-])=O | CC[NH2+]CC(O)C(=O)[O-] | false | CCCCC(C)C(C)C | 133.147 | 28.3472 | -3.3195 | 3 | 2 |
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