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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
112,861 | 2.06691 | 1.23226 | 0.83335 | 0.3056 | 96.18 | -0.224 | 0.0339 | 0.2579 | 1,513.5614 | 0.228478 | -352.390251 | -352.379946 | -352.379001 | -352.425295 | 39.028 | CCC1CC(C)C=C1C | CCC1CC(C)C=C1C | true | CCC1CC(C)CC1C | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
80,891 | 2.55796 | 1.75298 | 1.4607 | 1.366 | 77.65 | -0.2306 | 0.0819 | 0.3125 | 1,006.6313 | 0.171516 | -403.08996 | -403.082121 | -403.081177 | -403.121569 | 32.185 | CC1C2OC1(C)C1NC21 | CC1C2OC1(C)C1NC21 | true | CC1C2CC1(C)C1CC21 | C1C2OC1C1NC21 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
86,153 | 2.31459 | 1.6391 | 1.20107 | 2.1632 | 63.7 | -0.2677 | -0.0446 | 0.2231 | 1,048.5782 | 0.135056 | -496.117978 | -496.109314 | -496.108369 | -496.151432 | 32.593 | OC1CC(O)C(=O)C1O | O=C1C(O)CC(O)C1O | false | CC1CC(C)C(C)C1C | O=C1CCCC1 | 132.115 | 27.6444 | -1.9581 | 4 | 3 |
108,641 | 2.65185 | 1.37395 | 0.9826 | 1.7787 | 82.57 | -0.2135 | 0.0239 | 0.2374 | 1,232.8367 | 0.17102 | -403.128728 | -403.119683 | -403.118739 | -403.16272 | 33.931 | CC1=C(CO)C2NC2C1 | CC1=C(CO)C2NC2C1 | true | CCC1C(C)CC2CC21 | C1=CC2NC2C1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
60,186 | 2.38499 | 1.16117 | 0.92689 | 1.3503 | 85.82 | -0.2278 | 0.0496 | 0.2775 | 1,368.8918 | 0.178898 | -387.040529 | -387.030282 | -387.029338 | -387.07606 | 38.139 | CC(C)OC1CC1C#C | C#CC1CC1OC(C)C | false | CCC1CC1CC(C)C | C1CC1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
21,306 | 7.47326 | 1.12146 | 0.98726 | 3.1795 | 64.03 | -0.2523 | -0.0078 | 0.2445 | 1,141.2734 | 0.118523 | -399.778965 | -399.771278 | -399.770334 | -399.812418 | 26.275 | COCC1=CC=NO1 | COCc1ccno1 | false | CCCC1CCCC1 | c1cnoc1 | 113.116 | 27.216 | 0.821 | 3 | 0 |
131,530 | 3.7343 | 1.35754 | 1.06975 | 2.9052 | 65.56 | -0.2348 | -0.0164 | 0.2184 | 1,059.2446 | 0.101653 | -469.945213 | -469.937847 | -469.936902 | -469.97734 | 27.511 | OC1CN2C1=NOC2=N | N=c1onc2n1CC2O | false | CC1CC2C(C)CCC12 | N=c1onc2n1CC2 | 127.103 | 25.3075 | -0.99743 | 5 | 2 |
91,208 | 2.06583 | 1.64532 | 1.5325 | 2.9833 | 71.97 | -0.2413 | 0.0142 | 0.2555 | 1,016.132 | 0.147127 | -439.093543 | -439.084871 | -439.083927 | -439.126646 | 32.76 | CC1CC2NC(=O)C12O | CC1CC2NC(=O)C12O | true | CC1CC2CC(C)C12C | O=C1NC2CCC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
65,120 | 3.45261 | 1.24422 | 1.03476 | 2.1764 | 73.31 | -0.2465 | 0.008 | 0.2545 | 1,189.7519 | 0.147427 | -439.082064 | -439.073449 | -439.072505 | -439.116376 | 31.01 | CC1(CO1)C1=NCCO1 | CC1(C2=NCCO2)CO1 | false | CC1(C2CCCC2)CC1 | C1COC(C2CO2)=N1 | 127.143 | 32.611 | 0.204 | 3 | 0 |
21,461 | 6.38673 | 1.47909 | 1.20096 | 4.7118 | 55.99 | -0.2611 | -0.0667 | 0.1944 | 898.2312 | 0.072809 | -426.837224 | -426.830677 | -426.829732 | -426.868581 | 22.859 | N=CNC1=NON=N1 | N=CNc1nnon1 | false | CCCC1CCCC1 | c1nnon1 | 113.08 | 24.4994 | -0.51643 | 5 | 2 |
71,468 | 4.01575 | 1.29692 | 1.1457 | 5.1493 | 74.74 | -0.2537 | -0.0023 | 0.2514 | 1,073.673 | 0.123668 | -400.70152 | -400.693985 | -400.693041 | -400.733307 | 29.374 | CC12CC3C1C3(O2)C#N | CC12CC3C1C3(C#N)O2 | false | CCC12CC3(C)CC1C32 | C1C2OC3C1C23 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
52,715 | 3.97839 | 0.65989 | 0.60387 | 3.2727 | 81.63 | -0.2506 | 0.0356 | 0.2861 | 1,867.8177 | 0.156145 | -422.9733 | -422.962753 | -422.961809 | -423.011449 | 36.069 | CC#CC(O)CC1CO1 | CC#CC(O)CC1CO1 | true | CCCC(C)CC1CC1 | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
53,961 | 2.49338 | 1.26192 | 1.19103 | 3.7646 | 71.33 | -0.2372 | 0.0193 | 0.2566 | 1,157.4095 | 0.158461 | -456.349489 | -456.339862 | -456.338917 | -456.383816 | 36.223 | CC(O)(C1CN1)C(N)=O | CC(O)(C(N)=O)C1CN1 | false | CC(C)C(C)(C)C1CC1 | C1CN1 | 130.147 | 31.6089 | -1.8055 | 3 | 3 |
24,051 | 6.76247 | 0.71717 | 0.67978 | 3.2334 | 81.38 | -0.2209 | 0.0246 | 0.2455 | 1,600.8429 | 0.136873 | -380.877891 | -380.86932 | -380.868376 | -380.912194 | 31.292 | C#CCCC1=CN=CN1 | C#CCCc1cnc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 120.155 | 35.7417 | 0.9755 | 1 | 1 |
849 | 7.07262 | 1.9847 | 1.56256 | 1.9695 | 60.5 | -0.1637 | 0.0612 | 0.225 | 757.9357 | 0.115518 | -320.778636 | -320.771439 | -320.770495 | -320.80942 | 26.699 | NC1=CC(N)=CN1 | Nc1c[nH]c(N)c1 | false | CC1CCC(C)C1 | c1cc[nH]c1 | 97.121 | 29.6175 | 0.1791 | 2 | 3 |
131,645 | 4.02423 | 1.18827 | 0.9509 | 5.552 | 72.39 | -0.248 | 0.0004 | 0.2484 | 1,196.5716 | 0.126085 | -434.020697 | -434.012875 | -434.011931 | -434.054574 | 28.133 | OCC1=C2CCN2N=N1 | OCc1nnn2c1CC2 | false | CCC1CCC2CCC12 | c1nnn2c1CC2 | 125.131 | 29.6488 | -0.6735 | 4 | 1 |
107,171 | 4.61412 | 1.00473 | 0.93801 | 2.3219 | 79.64 | -0.213 | 0.0678 | 0.2808 | 1,317.7795 | 0.169812 | -403.055511 | -403.046599 | -403.045655 | -403.088884 | 34.056 | CC1C2N1C1CC21CO | CC1C2N1C1CC12CO | false | CCC12CC1C1C(C)C12 | C1C2C1N1CC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
58,850 | 2.50299 | 1.45219 | 1.08109 | 3.5628 | 79.55 | -0.2331 | -0.0135 | 0.2196 | 1,185.2759 | 0.169565 | -403.129087 | -403.119885 | -403.118941 | -403.163183 | 34.604 | CC(C)C12NC1CC2=O | CC(C)C12NC1CC2=O | true | CC(C)C12CC1CC2C | O=C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
20,992 | 3.45797 | 2.02828 | 1.30994 | 5.7921 | 70.68 | -0.2353 | 0.0267 | 0.262 | 939.8263 | 0.142073 | -360.080645 | -360.072037 | -360.071093 | -360.115082 | 29.767 | CN1C(C)=NN=C1C | Cc1nnc(C)n1C | false | CC1CCC(C)C1C | c1nnc[nH]1 | 111.148 | 30.477 | 0.43194 | 3 | 0 |
49,071 | 2.48426 | 1.56629 | 1.24938 | 1.1708 | 75.03 | -0.2562 | -0.032 | 0.2242 | 1,065.7033 | 0.160244 | -423.035626 | -423.02774 | -423.026796 | -423.068291 | 30.158 | O=CC12COC1CCC2 | O=CC12CCCC1OC2 | false | CCC12CCCC1CC2 | C1CC2COC2C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
75,461 | 2.22493 | 1.57946 | 1.26593 | 2.635 | 78.2 | -0.2287 | -0.0325 | 0.1962 | 1,096.7916 | 0.156415 | -423.050546 | -423.041052 | -423.040108 | -423.084783 | 34.423 | CC1=CCOC1(C)C=O | CC1=CCOC1(C)C=O | true | CCC1(C)CCCC1C | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
16,513 | 3.86436 | 2.4648 | 1.79057 | 3.9289 | 65.45 | -0.2171 | -0.0546 | 0.1625 | 740.529 | 0.117209 | -362.524239 | -362.517672 | -362.516728 | -362.554409 | 26.084 | CC12CN=C3OC1C23 | CC12CN=C3OC1C32 | false | CC12CCC3CC1C32 | C1N=C2OC3C1C23 | 109.128 | 28.772 | 0.4334 | 2 | 0 |
13,306 | 5.64257 | 1.2706 | 1.09948 | 2.1115 | 72.46 | -0.2339 | 0.0098 | 0.2437 | 1,060.7092 | 0.129488 | -346.569494 | -346.561738 | -346.560794 | -346.602121 | 28.419 | C#CCC1OCC=C1 | C#CCC1C=CCO1 | false | CCCC1CCCC1 | C1=CCOC1 | 108.14 | 32.33 | 0.9647 | 1 | 0 |
88,100 | 2.33514 | 1.44915 | 1.05785 | 0.2604 | 93.01 | -0.2095 | 0.0356 | 0.245 | 1,261.786 | 0.205865 | -351.170614 | -351.161255 | -351.160311 | -351.20438 | 36.25 | CC1CC11CCC=C1C | CC1=CCCC12CC2C | false | CC1CCCC12CC2C | C1=CC2(CC1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
72,195 | 3.31423 | 1.79149 | 1.54738 | 1.5783 | 80.62 | -0.2214 | 0.0762 | 0.2976 | 943.2982 | 0.173892 | -365.973576 | -365.9668 | -365.965856 | -366.004186 | 28.957 | CC12CC3CC4C1N2C34 | CC12CC3CC4C3N1C42 | false | CC12CC3CC4C3C1C42 | C1C2CC3C4C1C2N34 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
14,058 | 3.11144 | 1.57951 | 1.39445 | 2.0284 | 75.09 | -0.2378 | 0.0704 | 0.3082 | 1,013.4072 | 0.176189 | -348.971112 | -348.962428 | -348.961484 | -349.00417 | 31.811 | CC1C(C)C11COC1 | CC1C(C)C12COC2 | false | CC1C(C)C12CCC2 | C1CC12COC2 | 112.172 | 31.58 | 1.2888 | 1 | 0 |
12,267 | 3.16194 | 1.49431 | 1.18316 | 1.0935 | 69.12 | -0.2498 | -0.0291 | 0.2207 | 1,081.0901 | 0.151482 | -384.950429 | -384.94161 | -384.940665 | -384.984246 | 31.249 | CCC1OC(C)C1=O | CCC1OC(C)C1=O | true | CCC1CC(C)C1C | O=C1COC1 | 114.144 | 29.633 | 0.7528 | 2 | 0 |
10,220 | 3.1938 | 1.05181 | 0.84093 | 1.1768 | 75 | -0.2443 | 0.0774 | 0.3217 | 1,415.1435 | 0.197508 | -387.32957 | -387.31884 | -387.317896 | -387.365983 | 37.074 | CCC(CCO)OC | CCC(CCO)OC | true | CCCC(CC)CC | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
58,612 | 2.04118 | 1.56347 | 1.20971 | 6.0381 | 74.93 | -0.2499 | 0.0286 | 0.2784 | 1,138.4502 | 0.171157 | -440.317664 | -440.308515 | -440.307571 | -440.351278 | 35.086 | CC([NH3+])C1(CC1)C([O-])=O | CC([NH3+])C1(C(=O)[O-])CC1 | false | CC(C)C1(C(C)C)CC1 | C1CC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
109,504 | 2.01029 | 1.36624 | 1.03377 | 2.5936 | 78.69 | -0.238 | 0.0387 | 0.2768 | 1,235.0963 | 0.155922 | -422.973665 | -422.963571 | -422.962627 | -423.008242 | 37.836 | CC1(O)C(CO)C1C#C | C#CC1C(CO)C1(C)O | false | CCC1C(CC)C1(C)C | C1CC1 | 126.155 | 33.5226 | -0.3911 | 2 | 2 |
29,503 | 3.2766 | 1.65985 | 1.10174 | 1.0086 | 74.66 | -0.1651 | 0.0389 | 0.2039 | 1,019.7861 | 0.114751 | -416.844242 | -416.836228 | -416.835284 | -416.877296 | 29.943 | OC1=CNC2=C1NC=C2 | Oc1c[nH]c2cc[nH]c12 | false | CC1CCC2CCCC12 | c1cc2[nH]ccc2[nH]1 | 122.127 | 34.3142 | 1.2016 | 1 | 3 |
127,981 | 4.75526 | 1.08578 | 0.88881 | 2.1157 | 75.97 | -0.2255 | -0.0684 | 0.1572 | 1,245.2595 | 0.111979 | -453.9292 | -453.92109 | -453.920146 | -453.962225 | 29.817 | CN=C1ON=C(O)C=C1 | CN=c1ccc(O)no1 | false | CCC1CCC(C)CC1 | N=c1cccno1 | 126.115 | 29.6548 | -0.0893 | 4 | 1 |
96,031 | 2.90746 | 1.16251 | 0.90667 | 1.6207 | 77.34 | -0.2496 | 0.0573 | 0.307 | 1,301.3504 | 0.157919 | -422.994168 | -422.984946 | -422.984002 | -423.028675 | 33.763 | CC1OCOC1CC#C | C#CCC1OCOC1C | false | CCCC1CCCC1C | C1COCO1 | 126.155 | 33.737 | 0.7711 | 2 | 0 |
131,633 | 2.21487 | 1.49326 | 0.91144 | 2.8169 | 78.12 | -0.2291 | -0.0203 | 0.2088 | 1,208.0307 | 0.112928 | -416.78867 | -416.780117 | -416.779173 | -416.822799 | 30.918 | OCC1=C(NN=C1)C#C | C#Cc1[nH]ncc1CO | false | CCC1CCCC1CC | c1cn[nH]c1 | 122.127 | 32.4455 | -0.1167 | 2 | 2 |
130,241 | 3.2605 | 1.48133 | 1.01944 | 2.5041 | 70.93 | -0.2291 | -0.0469 | 0.1822 | 1,078.3505 | 0.102472 | -466.178933 | -466.171114 | -466.17017 | -466.211365 | 29.833 | NC1=NOC(=N)NC1=N | N=c1[nH]c(=N)c(N)no1 | false | CC1CCC(C)C(C)C1 | N=c1cnoc(=N)[nH]1 | 127.107 | 26.9755 | -1.45616 | 5 | 4 |
65,324 | 3.8641 | 1.04131 | 0.93325 | 2.1186 | 79.52 | -0.2432 | 0.034 | 0.2772 | 1,278.1012 | 0.145483 | -401.86656 | -401.85743 | -401.856486 | -401.900341 | 34.004 | CC1(NC1C#C)C1CO1 | C#CC1NC1(C)C1CO1 | false | CCC1CC1(C)C1CC1 | C1NC1C1CO1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
131,213 | 5.75351 | 0.93809 | 0.84999 | 3.514 | 68.15 | -0.2233 | 0.0203 | 0.2435 | 1,296.0722 | 0.113584 | -453.933365 | -453.925473 | -453.924529 | -453.966609 | 28.99 | OC1=CC(=NN1)C1CO1 | Oc1cc(C2CO2)n[nH]1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CO2)n[nH]1 | 126.115 | 28.9455 | 0.1866 | 3 | 2 |
26,596 | 2.46019 | 1.87486 | 1.07104 | 1.6601 | 68.69 | -0.2356 | -0.0564 | 0.1792 | 1,039.3174 | 0.101063 | -473.89379 | -473.886032 | -473.885088 | -473.926334 | 28.483 | CC1=C(O)C(=O)OC=N1 | Cc1ncoc(=O)c1O | false | CC1CCCC(C)C1C | O=c1ccnco1 | 127.099 | 29.1748 | 0.04882 | 4 | 1 |
26,616 | 2.36461 | 1.87358 | 1.04651 | 4.4725 | 74.64 | -0.1778 | -0.0097 | 0.1681 | 1,058.4512 | 0.114769 | -454.020336 | -454.012493 | -454.011549 | -454.052194 | 30.817 | NC1=C(O)C=CNC1=O | Nc1c(O)cc[nH]c1=O | false | CC1CCCC(C)C1C | O=c1cccc[nH]1 | 126.115 | 33.1399 | -0.3373 | 3 | 3 |
14,335 | 4.68712 | 1.89473 | 1.59437 | 5.1591 | 56.67 | -0.2921 | 0.0426 | 0.3347 | 791.2505 | 0.10885 | -419.719433 | -419.713185 | -419.712241 | -419.75129 | 22.987 | O=C1OC2CCC2O1 | O=C1OC2CCC2O1 | true | CC1CC2CCC2C1 | O=C1OC2CCC2O1 | 114.1 | 24.376 | 0.6842 | 3 | 0 |
2,111 | 4.50033 | 2.32372 | 1.67193 | 0.3203 | 60.03 | -0.2421 | 0.0714 | 0.3136 | 756.407 | 0.150255 | -346.860694 | -346.854023 | -346.853079 | -346.890929 | 25.811 | OC1CCCOC1 | OC1CCCOC1 | true | CC1CCCCC1 | C1CCOCC1 | 102.133 | 26.0598 | 0.1577 | 2 | 1 |
68,229 | 3.17743 | 1.66059 | 1.42067 | 3.1278 | 73.53 | -0.2437 | 0.0766 | 0.3203 | 975.484 | 0.160225 | -423.002429 | -422.995173 | -422.994228 | -423.033587 | 29.929 | CC12CC(O1)C1OC1C2 | CC12CC3OC3C(C1)O2 | false | CC12CC3CC3C(C1)C2 | C1C2CC3OC3C1O2 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
103,344 | 2.92919 | 1.37141 | 1.09771 | 3.1518 | 76.86 | -0.1963 | 0.0538 | 0.25 | 1,157.9629 | 0.169701 | -440.18467 | -440.175658 | -440.174713 | -440.218171 | 34.86 | CN1C2CC1C2(O)CO | CN1C2CC1C2(O)CO | true | CCC1(C)C2CC1C2C | C1C2CC1N2 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
132,273 | 2.0307 | 1.72653 | 0.93857 | 4.1551 | 69.42 | -0.2384 | -0.0534 | 0.185 | 1,146.4325 | 0.099612 | -481.861099 | -481.853427 | -481.852482 | -481.893484 | 28.544 | CC1=CC(F)=CC(=O)O1 | Cc1cc(F)cc(=O)o1 | false | CC1CC(C)CC(C)C1 | O=c1cccco1 | 128.102 | 29.673 | 1.08732 | 2 | 0 |
85,307 | 2.55418 | 1.66786 | 1.22942 | 3.1122 | 79.1 | -0.2136 | -0.009 | 0.2046 | 1,072.6969 | 0.172451 | -403.147048 | -403.139148 | -403.138204 | -403.17932 | 31.286 | CN1CC(=O)C2CC1C2 | CN1CC(=O)C2CC1C2 | true | CC1CC(C)C2CC1C2 | O=C1CNC2CC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
71,139 | 2.86344 | 1.78612 | 1.37861 | 4.706 | 71.44 | -0.2562 | 0.0118 | 0.2681 | 959.5214 | 0.136996 | -421.849993 | -421.842963 | -421.842018 | -421.881122 | 28.476 | CC12CC3C(C13)C(=O)O2 | CC12CC3C(C(=O)O1)C32 | false | CC1CC2(C)CC3C1C32 | O=C1OC2CC3C1C23 | 124.139 | 29.584 | 0.5678 | 2 | 0 |
123,815 | 5.64865 | 0.99938 | 0.90284 | 0.5968 | 67.07 | -0.253 | -0.0262 | 0.2268 | 1,249.9916 | 0.114098 | -450.082479 | -450.075059 | -450.074115 | -450.115565 | 26.98 | C1CC1OC1=NNN=N1 | C1CC1Oc1nn[nH]n1 | false | C1CCC(CC2CC2)C1 | C1CC1Oc1nn[nH]n1 | 126.119 | 27.8277 | -0.2591 | 4 | 1 |
114,228 | 4.66707 | 0.91596 | 0.83833 | 1.5357 | 78.52 | -0.2392 | 0.0111 | 0.2504 | 1,384.9911 | 0.159 | -423.010451 | -423.001838 | -423.000894 | -423.044327 | 32.438 | OCC1CC2(CO2)C=C1 | OCC1C=CC2(CO2)C1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC1)CO2 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
75,463 | 2.46385 | 1.55049 | 1.15622 | 0.1701 | 91.5 | -0.2212 | 0.0347 | 0.2559 | 1,180.4548 | 0.206958 | -351.168394 | -351.159604 | -351.15866 | -351.20162 | 34.628 | CC1=CCCC11CCC1 | CC1=CCCC12CCC2 | false | CC1CCCC12CCC2 | C1=CC2(CC1)CCC2 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
118,495 | 2.38164 | 0.9798 | 0.75431 | 2.4828 | 82.86 | -0.2485 | 0.083 | 0.3315 | 1,605.0695 | 0.203334 | -425.395603 | -425.384877 | -425.383933 | -425.432136 | 37.989 | CCCC(OC)C1CO1 | CCCC(OC)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
107,582 | 2.65915 | 1.56919 | 1.13122 | 3.8809 | 75.75 | -0.2296 | 0.0264 | 0.256 | 1,117.433 | 0.160986 | -419.232347 | -419.22388 | -419.222936 | -419.265323 | 32.223 | CCC12NC1CNC2=O | CCC12NC1CNC2=O | true | CCC12CC1CCC2C | O=C1NCC2NC12 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
48,411 | 2.97518 | 1.0644 | 0.88268 | 2.106 | 80.23 | -0.2563 | -0.0333 | 0.223 | 1,363.7992 | 0.170437 | -403.12086 | -403.111796 | -403.110852 | -403.155378 | 33.544 | O=CC1(CC2CC2)CN1 | O=CC1(CC2CC2)CN1 | true | CCC1(CC2CC2)CC1 | C1CC1CC1CN1 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
110,036 | 2.0075 | 1.65154 | 1.05287 | 1.8291 | 79.23 | -0.2247 | -0.0231 | 0.2016 | 1,216.4293 | 0.181517 | -424.252896 | -424.243306 | -424.242362 | -424.287425 | 35.186 | COC1C(C)CCC1=O | COC1C(=O)CCC1C | false | CCC1C(C)CCC1C | O=C1CCCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
116,494 | 2.69661 | 1.12775 | 0.88039 | 1.1448 | 89.12 | -0.2419 | 0.0815 | 0.3234 | 1,445.9103 | 0.230543 | -389.508121 | -389.498457 | -389.497513 | -389.542688 | 36.972 | CCC1CCCCCO1 | CCC1CCCCCO1 | true | CCC1CCCCCC1 | C1CCCOCC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
39,044 | 2.36817 | 2.13161 | 1.70776 | 0.2532 | 85.52 | -0.2298 | 0.0217 | 0.2515 | 930.5615 | 0.186663 | -349.936438 | -349.929757 | -349.928813 | -349.966888 | 29.225 | C1C2CC=CC3CC2C13 | C1=CC2CC3C(C1)CC23 | false | C1CC2CC3C(C1)CC23 | C1=CC2CC3C(C1)CC23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
70,507 | 2.73696 | 1.59548 | 1.1675 | 3.4438 | 76.61 | -0.2364 | -0.0674 | 0.169 | 1,055.1806 | 0.135781 | -421.836802 | -421.829038 | -421.828094 | -421.868811 | 30.458 | OC12CC1CC=C2C=O | O=CC1=CCC2CC12O | false | CCC1CCC2CC12C | C1=CC2CC2C1 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
107,152 | 4.22618 | 1.03793 | 0.97145 | 0.9057 | 84.21 | -0.2401 | 0.096 | 0.3361 | 1,312.9167 | 0.181503 | -387.032588 | -387.023757 | -387.022813 | -387.066073 | 34.127 | COC12CC1C1(CC1)C2 | COC12CC1C1(CC1)C2 | true | CCC12CC1C1(CC1)C2 | C1C2CC3(CC3)C12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
123,061 | 6.59335 | 0.51788 | 0.49975 | 2.2575 | 83.95 | -0.2442 | 0.0783 | 0.3224 | 2,231.8293 | 0.204602 | -425.402399 | -425.391974 | -425.39103 | -425.43935 | 36.96 | OCCCOC1CCC1 | OCCCOC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
85,374 | 1.9384 | 1.76319 | 0.95312 | 2.4329 | 75.88 | -0.2533 | 0.004 | 0.2573 | 1,208.64 | 0.150291 | -435.342433 | -435.334093 | -435.333149 | -435.375403 | 31.885 | CC1CC(=N)NC(=O)N1 | CC1CC(=N)NC(=O)N1 | true | CC1CC(C)CC(C)C1 | N=C1CCNC(=O)N1 | 127.147 | 33.4731 | 0.05507 | 2 | 3 |
3,868 | 3.91224 | 3.37521 | 1.81788 | 1.8048 | 51.93 | -0.1892 | 0.0336 | 0.2228 | 640.5656 | 0.092031 | -356.705084 | -356.698384 | -356.69744 | -356.735442 | 24.253 | NC1=CNN=C1O | Nc1c[nH]nc1O | false | CC1CCCC1C | c1cn[nH]c1 | 99.093 | 24.6649 | -0.3025 | 3 | 3 |
37,308 | 3.08206 | 1.57783 | 1.28957 | 0.3766 | 86.39 | -0.2339 | 0.0284 | 0.2623 | 1,056.3963 | 0.186124 | -349.940273 | -349.933107 | -349.932162 | -349.971578 | 30.132 | C1C2C1C1C=CCCC21 | C1=CC2C(CC1)C1CC21 | false | C1CCC2C(C1)C1CC21 | C1=CC2C(CC1)C1CC21 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
41,523 | 3.26174 | 1.41944 | 1.03909 | 0.1563 | 94.31 | -0.1979 | -0.0018 | 0.1961 | 1,193.4596 | 0.186196 | -350.003775 | -349.996113 | -349.995169 | -350.035978 | 30.832 | C1CC2=CCCCC2=C1 | C1=C2CCC=C2CCC1 | false | C1CCC2CCCC2C1 | C1=C2CCC=C2CCC1 | 120.195 | 39.251 | 2.8169 | 0 | 0 |
65,281 | 2.64485 | 1.31272 | 1.06888 | 4.2798 | 84.28 | -0.2685 | 0.0346 | 0.3031 | 1,208.3739 | 0.170488 | -366.012779 | -366.00364 | -366.002695 | -366.046792 | 34.165 | CC1(CC11CCC1)C#N | CC1(C#N)CC12CCC2 | false | CCC1(C)CC12CCC2 | C1CC2(C1)CC2 | 121.183 | 34.621 | 2.09028 | 1 | 0 |
93,579 | 3.56509 | 1.07175 | 0.92132 | 0.8146 | 81.6 | -0.2324 | 0.0269 | 0.2592 | 1,344.3779 | 0.171923 | -403.164888 | -403.156137 | -403.155192 | -403.199463 | 32.244 | CC1COC(=N1)C1CC1 | CC1COC(C2CC2)=N1 | false | CC1CCC(C2CC2)C1 | C1COC(C2CC2)=N1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
129,515 | 5.14247 | 0.97721 | 0.82211 | 5.7094 | 69.65 | -0.2081 | 0.0236 | 0.2317 | 1,304.6962 | 0.115403 | -450.179138 | -450.171015 | -450.170071 | -450.212519 | 30.1 | NC(=O)NC1=CNN=C1 | NC(=O)Nc1cn[nH]c1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 126.119 | 31.7938 | -0.0997 | 2 | 3 |
42,707 | 3.27594 | 1.89262 | 1.81821 | 3.042 | 70.8 | -0.2227 | -0.0264 | 0.1962 | 818.0883 | 0.126727 | -400.668822 | -400.662938 | -400.661994 | -400.69895 | 24.722 | O=C1C2C3CN4C3C2C14 | O=C1C2C3CN4C1C2C34 | false | CC1C2C3CC4C1C2C34 | O=C1C2C3CN4C1C2C34 | 121.139 | 29.759 | -0.5023 | 2 | 0 |
55,807 | 4.50303 | 0.92437 | 0.83837 | 4.8241 | 70.51 | -0.2457 | 0.0502 | 0.2959 | 1,355.2668 | 0.136308 | -455.104782 | -455.09652 | -455.095576 | -455.138859 | 31.153 | NC(=O)NC1C2CC1O2 | NC(=O)NC1C2CC1O2 | true | CC(C)CC1C2CC1C2 | C1C2CC1O2 | 128.131 | 29.7851 | -0.8056 | 2 | 2 |
40,183 | 3.27459 | 1.39974 | 1.18743 | 1.2704 | 81.39 | -0.2238 | 0.0778 | 0.3017 | 1,117.0229 | 0.184614 | -387.062804 | -387.055068 | -387.054123 | -387.094822 | 31.683 | C1CC11COC2CC2C1 | C1C2CC3(CC3)COC12 | false | C1CC2(CC2)CC2CC12 | C1C2CC3(CC3)COC12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
100,388 | 2.84431 | 1.0186 | 0.92107 | 2.3408 | 66.74 | -0.2739 | -0.0622 | 0.2116 | 1,297.7152 | 0.131762 | -496.120046 | -496.110117 | -496.109173 | -496.155345 | 34.64 | CC(CO)(OC=O)C=O | CC(C=O)(CO)OC=O | false | CCCC(C)(CC)CC | 132.115 | 28.7038 | -0.8907 | 4 | 1 | |
70,708 | 2.25767 | 1.91779 | 1.26679 | 4.0835 | 71.75 | -0.2292 | 0.0051 | 0.2343 | 1,022.3606 | 0.14929 | -439.104233 | -439.096147 | -439.095202 | -439.136825 | 31.182 | NC12CC1CCOC2=O | NC12CC1CCOC2=O | true | CC1CCCC2CC12C | O=C1OCCC2CC12 | 127.143 | 30.6014 | -0.3493 | 3 | 1 |
79,762 | 2.73756 | 1.96578 | 1.83156 | 1.3247 | 75.67 | -0.2174 | 0.0827 | 0.3001 | 881.1251 | 0.162441 | -385.880056 | -385.87355 | -385.872606 | -385.910552 | 27.834 | CC1C2C3OC4C(C23)C14 | CC1C2C3OC4C1C4C32 | false | CC1C2C3CC4C1C4C32 | C1C2C3OC4C1C4C23 | 122.167 | 31.785 | 0.8955 | 1 | 0 |
67,216 | 2.56673 | 1.74018 | 1.33104 | 1.5518 | 85.73 | -0.2283 | 0.0904 | 0.3187 | 1,077.7564 | 0.193436 | -367.164675 | -367.155825 | -367.154881 | -367.197266 | 35.275 | CC12C3CC1C(C)(C)N23 | CC1(C)C2CC3N1C32C | false | CC1(C)C2CC3C1C32C | C1C2CN3C1C23 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
26,932 | 2.38962 | 1.69441 | 0.99348 | 2.6464 | 72.29 | -0.1885 | -0.0224 | 0.1661 | 1,110.3433 | 0.113284 | -453.989911 | -453.981598 | -453.980654 | -454.022342 | 31.556 | NC1=C(C=O)C(N)=CO1 | Nc1coc(N)c1C=O | false | CCC1C(C)CCC1C | c1ccoc1 | 126.115 | 32.9203 | 0.2565 | 4 | 2 |
69,611 | 3.62046 | 1.18944 | 1.15287 | 2.0477 | 80.38 | -0.2263 | 0.0121 | 0.2385 | 1,139.5365 | 0.13323 | -384.581099 | -384.572901 | -384.571957 | -384.613429 | 32.336 | CC12CC1C1(OC21)C#C | C#CC12OC1C1(C)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1OC21 | 120.151 | 32.651 | 0.797 | 1 | 0 |
36,338 | 5.01237 | 0.79518 | 0.75832 | 0.9238 | 89.64 | -0.2519 | 0.0579 | 0.3097 | 1,559.9804 | 0.181277 | -349.896877 | -349.887554 | -349.886609 | -349.931598 | 35.248 | C#CCC1CC11CCC1 | C#CCC1CC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CC2 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
41,403 | 2.42907 | 1.9374 | 1.30798 | 1.5958 | 81.08 | -0.2363 | 0.07 | 0.3063 | 1,037.8718 | 0.185178 | -387.077988 | -387.070488 | -387.069544 | -387.110216 | 30.202 | C1CC23OCC2CCC13 | C1CC2COC23CCC13 | false | C1CC2CCC23CCC13 | C1CC2COC23CCC13 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
31,542 | 3.2574 | 1.06309 | 0.85063 | 1.4181 | 77.02 | -0.1675 | 0.0575 | 0.2251 | 1,363.5469 | 0.147938 | -435.276628 | -435.266656 | -435.265711 | -435.311948 | 35.744 | CNC1=CC(O)=C(N)N1 | CNc1cc(O)c(N)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 127.147 | 36.4166 | 0.3442 | 3 | 4 |
97,091 | 2.43945 | 1.26074 | 1.09523 | 2.2403 | 78.26 | -0.2286 | 0.0101 | 0.2387 | 1,203.2605 | 0.13287 | -417.948742 | -417.938755 | -417.937811 | -417.983771 | 35.434 | CN=C1NCC1(O)C#C | C#CC1(O)CNC1=NC | false | CCC1CCC1(C)CC | N=C1CCN1 | 124.143 | 35.1445 | -1.0178 | 2 | 2 |
8,177 | 2.69418 | 2.58298 | 1.75713 | 1.6836 | 66.83 | -0.2402 | 0.0719 | 0.3122 | 815.5816 | 0.154063 | -384.925167 | -384.917766 | -384.916822 | -384.956251 | 29.256 | CC12CC(CC1O)O2 | CC12CC(CC1O)O2 | true | CC1CC2CC1(C)C2 | C1CC2CC1O2 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
85,481 | 3.19485 | 1.22116 | 0.97839 | 1.4694 | 68.95 | -0.2846 | -0.0086 | 0.276 | 1,166.7318 | 0.124681 | -437.952011 | -437.943788 | -437.942844 | -437.98516 | 30.068 | CC1OC(=O)CC1C#N | CC1OC(=O)CC1C#N | true | CCC1CC(C)CC1C | O=C1CCCO1 | 125.127 | 29.274 | 0.46158 | 3 | 0 |
113,513 | 3.56743 | 1.01246 | 0.91535 | 4.9477 | 73.96 | -0.2512 | -0.0022 | 0.249 | 1,327.2119 | 0.146756 | -439.075578 | -439.066902 | -439.065958 | -439.109323 | 31.665 | CCN1CC11COC1=O | CCN1CC12COC2=O | false | CCC1CC12CCC2C | O=C1OCC12CN2 | 127.143 | 30.937 | -0.3825 | 3 | 0 |
68,873 | 2.36965 | 1.87431 | 1.51799 | 1.8045 | 81.24 | -0.2389 | 0.0903 | 0.3291 | 1,007.1767 | 0.182902 | -387.063032 | -387.055002 | -387.054057 | -387.09485 | 32.856 | CC12OC1(C)C1CC2C1 | CC12OC1(C)C1CC2C1 | true | CC12CC1(C)C1CC2C1 | C1C2CC1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
111,655 | 2.75547 | 1.23595 | 1.14329 | 2.5404 | 78.97 | -0.2346 | -0.0225 | 0.2121 | 1,194.5379 | 0.17137 | -403.1517 | -403.143103 | -403.142159 | -403.185277 | 32.552 | CCC1C2N1CCC2=O | CCC1C2C(=O)CCN12 | false | CCC1C2CCC(C)C12 | O=C1CCN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
126,438 | 2.60685 | 1.51511 | 0.96947 | 4.7993 | 78.82 | -0.2234 | -0.0309 | 0.1925 | 1,187.0112 | 0.137415 | -418.047425 | -418.039209 | -418.038265 | -418.080727 | 30.658 | CCC1=NNC=CC1=O | CCc1n[nH]ccc1=O | false | CCC1CCCCC1C | O=c1cc[nH]nc1 | 124.143 | 34.2357 | 0.3323 | 2 | 1 |
52,185 | 4.01241 | 0.80766 | 0.71062 | 3.2694 | 67.68 | -0.2639 | -0.0035 | 0.2604 | 1,504.7611 | 0.123333 | -475.061645 | -475.052904 | -475.051959 | -475.096803 | 30.45 | O=COCC1CC(=O)N1 | O=COCC1CC(=O)N1 | true | CCCCC1CC(C)C1 | O=C1CCN1 | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
37,892 | 3.13519 | 2.20671 | 1.74787 | 1.4905 | 70.28 | -0.2247 | 0.0846 | 0.3093 | 816.3211 | 0.139051 | -421.755561 | -421.749847 | -421.748903 | -421.785275 | 25.003 | C1C2C3OC4COC13C24 | C1OC23CC4C2OC1C43 | false | C1CC23CC4C2CC1C43 | C1OC23CC4C2OC1C43 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
122,371 | 5.0561 | 0.64418 | 0.63545 | 1.3773 | 87.19 | -0.2621 | 0.0808 | 0.3428 | 1,843.8649 | 0.206543 | -388.232658 | -388.22342 | -388.222476 | -388.267734 | 34.758 | OCCCC1C2CC1C2 | OCCCC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
82,075 | 2.41225 | 1.65744 | 1.17715 | 2.2488 | 74.31 | -0.2363 | 0.0265 | 0.2627 | 1,084.546 | 0.159629 | -419.196097 | -419.187266 | -419.186321 | -419.229575 | 33.486 | CC1C2CN2C1C(N)=O | CC1C2CN2C1C(N)=O | true | CC(C)C1C(C)C2CC21 | C1CN2CC12 | 126.159 | 32.6404 | -0.8258 | 2 | 1 |
116,997 | 5.02554 | 0.56061 | 0.5075 | 3.9947 | 79.11 | -0.2846 | -0.1058 | 0.1788 | 1,993.3181 | 0.098327 | -436.673208 | -436.663541 | -436.662597 | -436.709375 | 32.103 | OCCC(=O)C#CC#N | N#CC#CC(=O)CCO | false | CCCCC(C)CCC | 123.111 | 30.0988 | -0.53512 | 3 | 1 | |
97,606 | 3.36536 | 0.63598 | 0.56703 | 2.526 | 79.68 | -0.2503 | 0.0175 | 0.2678 | 1,921.5172 | 0.14532 | -439.074573 | -439.06385 | -439.062906 | -439.113173 | 36.14 | CC(NC=O)C#CCO | CC(C#CCO)NC=O | false | CCCCC(C)CCC | 127.143 | 33.5235 | -0.8834 | 2 | 2 | |
52,895 | 1.96532 | 1.23313 | 0.83951 | 4.7701 | 80.47 | -0.2687 | -0.0168 | 0.2519 | 1,395.8086 | 0.120794 | -400.716869 | -400.706923 | -400.705978 | -400.753127 | 33.987 | CC#CC1(OC1C)C#N | CC#CC1(C#N)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
71,301 | 2.71452 | 1.92639 | 1.45118 | 2.5426 | 74.24 | -0.2262 | 0.0833 | 0.3096 | 957.5574 | 0.160252 | -422.987586 | -422.980212 | -422.979267 | -423.018873 | 30.011 | CC12COCC3C(O1)C23 | CC12COCC3C(O1)C32 | false | CC12CCCC3C(C1)C32 | C1OCC2C3OC1C23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
83,001 | 2.50253 | 1.73315 | 1.49782 | 1.7686 | 80.41 | -0.2407 | 0.0693 | 0.31 | 1,008.624 | 0.185107 | -387.066328 | -387.058643 | -387.057699 | -387.098287 | 30.878 | CC1C2CC3COC3C12 | CC1C2CC3COC3C12 | true | CC1C2CC3CCC3C12 | C1OC2C1CC1CC12 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
69,042 | 2.94301 | 1.38391 | 1.15681 | 2.5028 | 70.49 | -0.252 | -0.0577 | 0.1943 | 1,052.3344 | 0.110195 | -457.758159 | -457.749826 | -457.748882 | -457.791275 | 30.587 | OC12CC1(CC2=O)C=O | O=CC12CC(=O)C1(O)C2 | false | CCC12CC(C)C1(C)C2 | O=C1CC2CC12 | 126.111 | 27.6878 | -0.7207 | 3 | 1 |
8,838 | 3.54794 | 1.28278 | 1.06585 | 4.2967 | 63.28 | -0.2567 | -0.0517 | 0.2051 | 1,120.7763 | 0.126547 | -420.899752 | -420.890615 | -420.889671 | -420.934646 | 31.24 | CCC(=O)C(O)C=O | CCC(=O)C(O)C=O | true | CCC(C)C(C)CC | 116.116 | 27.3688 | -0.4747 | 3 | 1 | |
51,787 | 4.35767 | 0.96669 | 0.86605 | 4.9133 | 74.52 | -0.2559 | 0.0235 | 0.2795 | 1,339.3238 | 0.148208 | -439.072112 | -439.063957 | -439.063013 | -439.10612 | 30.037 | N=COC1CCC2OC12 | N=COC1CCC2OC12 | true | CCCC1CCC2CC12 | C1CC2OC2C1 | 127.143 | 31.5517 | 0.53987 | 3 | 1 |
23,894 | 5.68867 | 0.89104 | 0.89103 | 2.5912 | 56.01 | -0.2826 | -0.0517 | 0.2309 | 1,199.3664 | 0.043048 | -490.503111 | -490.495639 | -490.494694 | -490.535664 | 25.863 | FC(F)(F)C#CC#C | C#CC#CC(F)(F)F | false | CCCCC(C)(C)C | 118.057 | 22.664 | 1.1853 | 0 | 0 | |
90,070 | 2.68134 | 1.708 | 1.43865 | 2.7175 | 76.29 | -0.2233 | 0.0636 | 0.2869 | 995.5445 | 0.157557 | -422.883907 | -422.875629 | -422.874685 | -422.916475 | 32.713 | CC1OC23CC(C2)C13O | CC1OC23CC(C2)C13O | true | CC1CC23CC(C2)C13C | C1OC23CC(C2)C13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
75,139 | 3.0628 | 1.11592 | 1.02039 | 0.1986 | 94.93 | -0.2258 | 0.036 | 0.2618 | 1,358.2856 | 0.228978 | -352.394994 | -352.38522 | -352.384276 | -352.428582 | 38.866 | CC1=CCC(C)(C)CC1 | CC1=CCC(C)(C)CC1 | true | CC1CCC(C)(C)CC1 | C1=CCCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
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 |
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