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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
111,959 | 2.81876 | 1.27073 | 1.0235 | 4.1941 | 74.66 | -0.2177 | -0.0213 | 0.1964 | 1,211.7131 | 0.147051 | -439.121212 | -439.112024 | -439.111079 | -439.156054 | 33.147 | CCN1C=CC(O)C1=O | CCN1C=CC(O)C1=O | true | CCC1CCC(C)C1C | O=C1CC=CN1 | 127.143 | 32.5338 | -0.2769 | 2 | 1 |
32,283 | 3.15098 | 1.45466 | 1.02596 | 2.562 | 69.91 | -0.2424 | -0.0417 | 0.2008 | 1,089.3836 | 0.115084 | -453.995285 | -453.987909 | -453.986965 | -454.027297 | 28.019 | OCC1=NC=NC=C1O | OCc1ncncc1O | false | CCC1CCCCC1C | c1cncnc1 | 126.115 | 29.6196 | -0.3255 | 4 | 2 |
124,560 | 4.07745 | 0.88336 | 0.83797 | 4.8964 | 80.94 | -0.2491 | 0.002 | 0.251 | 1,452.7031 | 0.171741 | -399.343135 | -399.334011 | -399.333067 | -399.377916 | 33.394 | CC(C)CC1=CN=NN1 | CC(C)Cc1cnn[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]nn1 | 125.175 | 34.9247 | 1.0032 | 2 | 1 |
99,422 | 1.70415 | 1.52872 | 1.3399 | 4.7441 | 74.06 | -0.2903 | -0.0312 | 0.2591 | 1,096.742 | 0.096048 | -399.450284 | -399.440563 | -399.439618 | -399.484686 | 34.369 | COC(C#C)(C#C)C#N | C#CC(C#C)(C#N)OC | false | CCC(CC)(CC)CC | 119.123 | 33.019 | 0.16158 | 2 | 0 | |
21,927 | 5.47041 | 1.59002 | 1.24148 | 5.7701 | 57.67 | -0.254 | -0.0883 | 0.1657 | 884.4502 | 0.082908 | -410.773099 | -410.766052 | -410.765107 | -410.805077 | 24.237 | OCC1=CN=NN=N1 | OCc1cnnnn1 | false | CCC1CCCCC1 | c1cnnnn1 | 112.092 | 23.5448 | -1.2411 | 5 | 1 |
50,500 | 3.67201 | 0.97168 | 0.90723 | 2.8928 | 69.78 | -0.269 | -0.0406 | 0.2284 | 1,273.8041 | 0.124278 | -437.90531 | -437.896885 | -437.895941 | -437.939993 | 29.462 | O=CC1COC(C1)C#N | N#CC1CC(C=O)CO1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
38,527 | 3.28279 | 1.63586 | 1.32108 | 1.65 | 80.39 | -0.2316 | 0.0152 | 0.2468 | 1,003.0058 | 0.162312 | -385.887833 | -385.88094 | -385.879996 | -385.918997 | 28.286 | C1C2CC3=CCOC3C12 | C1=C2CC3CC3C2OC1 | false | C1CC2CC3CC3C2C1 | C1=C2CC3CC3C2OC1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
91,220 | 2.48521 | 1.57919 | 1.30861 | 3.0369 | 77.36 | -0.2161 | 0.0271 | 0.2432 | 1,069.9353 | 0.158479 | -419.174137 | -419.165419 | -419.164475 | -419.207173 | 32.876 | CN1CC2OC(=N)C12C | CN1CC2OC(=N)C21C | false | CC1CC2CC(C)C12C | N=C1OC2CNC12 | 126.159 | 33.6347 | 0.06657 | 3 | 1 |
112,980 | 5.24687 | 0.76714 | 0.73831 | 2.8607 | 78.95 | -0.2631 | 0.0745 | 0.3375 | 1,571.6716 | 0.182081 | -424.184162 | -424.174903 | -424.173959 | -424.218824 | 34.149 | OCC1CC(C1)C1CO1 | OCC1CC(C2CO2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CO2)C1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
117,760 | 2.3184 | 0.99131 | 0.82727 | 0.3627 | 80.92 | -0.2622 | 0.0358 | 0.298 | 1,487.8201 | 0.178291 | -424.185547 | -424.174269 | -424.173325 | -424.221825 | 40.813 | CCC(O)(CCO)C#C | C#CC(O)(CC)CCO | false | CCCC(C)(CC)CC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
6,732 | 6.4966 | 0.73016 | 0.69436 | 2.1294 | 67.02 | -0.24 | 0.0261 | 0.2661 | 1,572.6991 | 0.116335 | -399.790563 | -399.780833 | -399.779889 | -399.828119 | 32.1 | NC(=O)CC#CCO | NC(=O)CC#CCO | true | CCCCCC(C)C | 113.116 | 28.6732 | -1.1425 | 2 | 2 | |
115,312 | 2.79251 | 1.1811 | 0.94651 | 1.6442 | 78.79 | -0.2402 | -0.024 | 0.2162 | 1,332.4909 | 0.181451 | -424.261606 | -424.251981 | -424.251037 | -424.296433 | 35.146 | CCC1OCC(C)C1=O | CCC1OCC(C)C1=O | true | CCC1CCC(C)C1C | O=C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
2,594 | 2.92428 | 2.82991 | 1.71115 | 1.3442 | 63.4 | -0.2512 | 0.0419 | 0.2931 | 758.8998 | 0.123562 | -308.46607 | -308.458518 | -308.457574 | -308.497475 | 27.969 | OCC1(CC1)C#C | C#CC1(CO)CC1 | false | CCC1(CC)CC1 | C1CC1 | 96.129 | 27.5858 | 0.3921 | 1 | 1 |
1,776 | 4.86152 | 1.86571 | 1.69157 | 3.9352 | 58.71 | -0.2487 | -0.0178 | 0.2309 | 772.5011 | 0.12267 | -345.649886 | -345.642135 | -345.641191 | -345.68149 | 27.719 | CC1(CC1O)C=O | CC1(C=O)CC1O | false | CCC1(C)CC1C | C1CC1 | 100.117 | 24.7948 | -0.0438 | 2 | 1 |
66,506 | 3.73938 | 1.92088 | 1.67766 | 3.0811 | 63.12 | -0.2069 | -0.0703 | 0.1366 | 791.6139 | 0.098595 | -436.500513 | -436.494081 | -436.493137 | -436.530668 | 27.154 | OC12C3C1C1=NC3C2O1 | OC12C3OC4=NC3C1C42 | false | CC12C3CC4CC3C1C42 | N1=C2OC3C1C1C2C31 | 123.111 | 28.0258 | -0.8434 | 3 | 1 |
28,626 | 5.34039 | 1.05258 | 0.87927 | 3.9506 | 77.81 | -0.2428 | -0.0565 | 0.1862 | 1,220.0897 | 0.102805 | -432.948615 | -432.940801 | -432.939857 | -432.981345 | 28.043 | NC1=NC=C(C=O)C=N1 | Nc1ncc(C=O)cn1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 123.115 | 31.8319 | -0.1287 | 4 | 1 |
84,328 | 3.1823 | 1.35966 | 0.97054 | 4.3456 | 75.47 | -0.2405 | -0.0608 | 0.1797 | 1,156.3789 | 0.124533 | -437.958318 | -437.949941 | -437.948997 | -437.992607 | 29.971 | CN1C=CC(=O)CC1=O | CN1C=CC(=O)CC1=O | true | CC1CCC(C)C(C)C1 | O=C1C=CNC(=O)C1 | 125.127 | 31.534 | -0.0687 | 2 | 0 |
27,334 | 3.38133 | 1.44176 | 1.01181 | 3.1325 | 63.9 | -0.222 | -0.0314 | 0.1906 | 1,065.0622 | 0.090895 | -489.943508 | -489.936198 | -489.935254 | -489.975207 | 28.07 | NC1=COC(O)=NC1=O | Nc1coc(O)nc1=O | false | CC1CCC(C)C(C)C1 | O=c1ccocn1 | 128.087 | 28.8502 | -0.6774 | 5 | 2 |
114,080 | 3.26497 | 1.10235 | 0.98958 | 1.3621 | 85.11 | -0.2503 | 0.0785 | 0.3288 | 1,320.8902 | 0.206876 | -388.289988 | -388.281187 | -388.280243 | -388.323068 | 35.315 | CCC1CC2(O)CC1C2 | CCC1CC2(O)CC1C2 | true | CCC1CC2(C)CC1C2 | C1CC2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
117,821 | 2.3607 | 1.06212 | 0.9093 | 2.7903 | 76.06 | -0.2383 | -0.0249 | 0.2135 | 1,410.0548 | 0.177584 | -461.359645 | -461.348296 | -461.347352 | -461.396749 | 39.436 | CCOC(C)(CO)C=O | CCOC(C)(C=O)CO | false | CCCC(C)(CC)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
107,072 | 3.46314 | 1.04988 | 0.89202 | 0.8219 | 76.51 | -0.2516 | 0.0193 | 0.271 | 1,332.0233 | 0.146183 | -439.046255 | -439.037141 | -439.036197 | -439.080695 | 32.997 | CN=C1OC2(CO)CC12 | CN=C1OC2(CO)CC12 | true | CCC1CC2(CC)CC12 | N=C1OC2CC12 | 127.143 | 32.3678 | -0.2041 | 3 | 1 |
110,344 | 2.33002 | 1.47533 | 1.37861 | 3.3106 | 72.97 | -0.2344 | 0.0132 | 0.2476 | 1,069.8944 | 0.146477 | -439.061265 | -439.052334 | -439.05139 | -439.095192 | 32.092 | COC1C2C1C(=O)N2C | COC1C2C(=O)N(C)C12 | false | CCC1C2C(C)C(C)C12 | O=C1NC2CC12 | 127.143 | 30.845 | -0.5282 | 2 | 0 |
131,321 | 4.83707 | 1.25886 | 1.01759 | 3.3451 | 72.16 | -0.1945 | 0.0453 | 0.2397 | 1,114.2544 | 0.12847 | -434.084889 | -434.077824 | -434.07688 | -434.116283 | 27.735 | OC1=NN2CCNC2=C1 | Oc1cc2n(n1)CCN2 | false | CC1CC2CCCC2C1 | c1cc2n(n1)CCN2 | 125.131 | 32.3815 | 0.0142 | 4 | 2 |
49,908 | 5.54648 | 0.77932 | 0.75622 | 3.3199 | 76.58 | -0.2473 | -0.0208 | 0.2266 | 1,500.2644 | 0.158196 | -422.998395 | -422.989634 | -422.98869 | -423.032941 | 31.699 | O=CC1CC(C1)C1CO1 | O=CC1CC(C2CO2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CO2)C1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
120,907 | 3.04311 | 0.89175 | 0.80281 | 0.2068 | 93.1 | -0.2451 | 0.0832 | 0.3283 | 1,600.3709 | 0.228981 | -352.334287 | -352.324345 | -352.323401 | -352.369388 | 37.85 | CCCC1CC2C(C)C12 | CCCC1CC2C(C)C12 | true | CCCC1CC2C(C)C12 | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
116,315 | 2.89812 | 1.21489 | 0.95054 | 1.4462 | 85.23 | -0.237 | 0.082 | 0.319 | 1,322.0887 | 0.207256 | -388.286846 | -388.27802 | -388.277076 | -388.320337 | 34.552 | CCC1CCOC2CC12 | CCC1CCOC2CC12 | true | CCC1CCCC2CC12 | C1COC2CC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
48,744 | 3.60287 | 1.3923 | 1.20748 | 3.769 | 66.51 | -0.253 | -0.0474 | 0.2055 | 1,013.7108 | 0.1116 | -457.690778 | -457.683651 | -457.682707 | -457.72258 | 26.949 | O=CC12OC1C1COC21 | O=CC12OC1C1COC12 | false | CCC12CC1C1CCC12 | C1OC2C1C1OC21 | 126.111 | 26.898 | -0.6485 | 3 | 0 |
117,321 | 2.67919 | 1.0487 | 0.81086 | 1.4502 | 72.32 | -0.2307 | -0.0054 | 0.2253 | 1,415.3372 | 0.14741 | -472.44038 | -472.430593 | -472.429648 | -472.475766 | 34.928 | COCC(=O)NC(N)=N | COCC(=O)NC(=N)N | false | CCCC(C)CC(C)C | 131.135 | 31.9328 | -1.35753 | 3 | 3 | |
96,063 | 3.08832 | 1.15558 | 0.93667 | 2.4014 | 69.97 | -0.2566 | 0.0138 | 0.2704 | 1,249.211 | 0.147746 | -476.21147 | -476.202661 | -476.201717 | -476.246199 | 31.701 | OC1COCC1OC=N | N=COC1COCC1O | false | CCCC1CCCC1C | C1CCOC1 | 131.131 | 30.4825 | -0.63023 | 4 | 2 |
54,040 | 2.15863 | 1.23957 | 0.91938 | 2.4186 | 80.72 | -0.2477 | -0.024 | 0.2237 | 1,305.3998 | 0.130878 | -384.641241 | -384.630932 | -384.629988 | -384.677238 | 36.547 | CC(=O)C(CC#C)C#C | C#CCC(C#C)C(C)=O | false | CCCC(CC)C(C)C | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
118,044 | 2.66211 | 0.90221 | 0.8254 | 4.4682 | 81.35 | -0.2349 | 0.0354 | 0.2703 | 1,527.5906 | 0.191898 | -441.499634 | -441.488562 | -441.487618 | -441.536629 | 38.321 | COCC(C)N(C)C=O | COCC(C)N(C)C=O | true | CCCC(C)C(C)CC | 131.175 | 35.165 | 0.1095 | 2 | 0 | |
10,652 | 2.29438 | 2.01101 | 1.26436 | 3.2776 | 61.99 | -0.2539 | -0.0419 | 0.2119 | 982.9343 | 0.127247 | -420.858124 | -420.849254 | -420.84831 | -420.892018 | 30.825 | CC1OC1(CO)C=O | CC1OC1(C=O)CO | false | CCC1(CC)CC1C | C1CO1 | 116.116 | 26.4278 | -0.6649 | 3 | 1 |
130,069 | 4.30336 | 0.84167 | 0.74441 | 1.7265 | 76.27 | -0.1978 | 0.0311 | 0.2289 | 1,508.1165 | 0.149213 | -435.277972 | -435.268915 | -435.267971 | -435.312547 | 33.052 | NC1=NN(CCO)C=C1 | Nc1ccn(CCO)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 127.147 | 33.7252 | -0.5424 | 4 | 2 |
71,360 | 3.00444 | 1.8273 | 1.50391 | 1.8953 | 77.59 | -0.2253 | 0.0916 | 0.3169 | 940.4577 | 0.160235 | -385.815901 | -385.808853 | -385.807909 | -385.846998 | 29.442 | CC12OC3C1C1CC1C23 | CC12OC3C1C1CC1C32 | false | CC12CC3C1C1CC1C32 | C1C2C1C1C3OC1C23 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
113,182 | 2.60734 | 1.15063 | 0.94286 | 2.4828 | 69.36 | -0.2419 | 0.0239 | 0.2658 | 1,273.2303 | 0.145899 | -476.233228 | -476.223394 | -476.222449 | -476.267965 | 36.211 | NC(=O)C1(O)CC1CO | NC(=O)C1(O)CC1CO | true | CCC1CC1(C)C(C)C | C1CC1 | 131.131 | 29.337 | -1.785 | 3 | 3 |
93,930 | 3.03422 | 1.08938 | 1.01545 | 2.9377 | 78.74 | -0.2303 | -0.0128 | 0.2175 | 1,314.3525 | 0.18124 | -424.257382 | -424.247637 | -424.246693 | -424.292866 | 35.066 | CC1COC(C1)C(C)=O | CC(=O)C1CC(C)CO1 | false | CC1CCC(C(C)C)C1 | C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
82,454 | 2.38533 | 1.72859 | 1.35588 | 2.2848 | 78.69 | -0.2129 | 0.0636 | 0.2765 | 1,052.3616 | 0.169882 | -403.074344 | -403.06562 | -403.064675 | -403.106964 | 34.202 | CC1N2CC3(C)C2C13O | CC1N2CC3(C)C2C13O | true | CC1C2CC3(C)C2C13C | C1C2C3CN1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
1,015 | 9.3393 | 2.06141 | 1.68868 | 5.4748 | 56.52 | -0.2529 | -0.0417 | 0.2111 | 661.5936 | 0.06991 | -318.406529 | -318.401195 | -318.400251 | -318.435662 | 19.197 | N#CC1=NC=CN1 | N#Cc1ncc[nH]1 | false | CCC1CCCC1 | c1c[nH]cn1 | 93.089 | 23.3027 | 0.28138 | 2 | 1 |
62,892 | 3.17556 | 1.50532 | 1.17716 | 1.7819 | 76.69 | -0.2328 | 0.069 | 0.3018 | 1,085.8656 | 0.156937 | -422.930503 | -422.922069 | -422.921125 | -422.962798 | 33.607 | CC1(O)C2OC1C21CC1 | CC1(O)C2OC1C21CC1 | true | CC1(C)C2CC1C21CC1 | C1C2OC1C21CC1 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
60,753 | 4.60859 | 0.85167 | 0.72877 | 3.4562 | 72.83 | -0.2658 | -0.034 | 0.2318 | 1,452.0816 | 0.12342 | -434.104421 | -434.095014 | -434.09407 | -434.139846 | 32.441 | CN(C=O)C(=N)CC#N | CN(C=O)C(=N)CC#N | true | CCCC(C)C(C)CC | 125.131 | 31.7837 | -0.03445 | 3 | 1 | |
77,310 | 2.58386 | 1.48743 | 1.12951 | 4.6613 | 74.08 | -0.2208 | 0.0155 | 0.2363 | 1,098.9549 | 0.137652 | -414.214054 | -414.205213 | -414.204269 | -414.247809 | 32.067 | CN1C(CN=C1N)C#N | CN1C(N)=NCC1C#N | false | CCC1CCC(C)C1C | C1=NCCN1 | 124.147 | 33.6534 | -0.86132 | 4 | 1 |
80,263 | 2.59344 | 1.46968 | 1.34268 | 3.7195 | 82.16 | -0.2331 | -0.0482 | 0.1849 | 1,061.2843 | 0.160455 | -385.919234 | -385.911145 | -385.910201 | -385.951904 | 31.345 | CC1C2CC(=O)C=CC12 | CC1C2C=CC(=O)CC12 | false | CC1CCC2C(C)C2C1 | O=C1C=CC2CC2C1 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
11,933 | 3.27469 | 1.80514 | 1.47379 | 1.1959 | 73.51 | -0.2147 | 0.0401 | 0.2548 | 898.0695 | 0.128762 | -346.540753 | -346.532868 | -346.531924 | -346.572568 | 30.228 | OC12CC1(CC2)C#C | C#CC12CCC1(O)C2 | false | CCC12CCC1(C)C2 | C1CC2CC12 | 108.14 | 30.0668 | 0.5346 | 1 | 1 |
7,168 | 3.22729 | 1.18527 | 1.03347 | 4.0183 | 69.41 | -0.2503 | 0.0161 | 0.2664 | 1,180.7692 | 0.153058 | -381.109981 | -381.100893 | -381.099949 | -381.144259 | 32.106 | CN(CCO)CC#N | CN(CC#N)CCO | false | CCCC(C)CCC | 114.148 | 30.1958 | -0.56592 | 3 | 1 | |
84,323 | 2.83446 | 1.49299 | 1.0388 | 3.319 | 75.35 | -0.2711 | -0.0516 | 0.2195 | 1,120.1502 | 0.124806 | -437.945797 | -437.937775 | -437.936831 | -437.979294 | 29.725 | CC1C=CC(=N)OC1=O | CC1C=CC(=N)OC1=O | true | CC1CCC(C)C(C)C1 | N=C1C=CCC(=O)O1 | 125.127 | 32.1227 | 0.71277 | 3 | 1 |
88,775 | 3.41377 | 1.2317 | 1.07726 | 2.8719 | 75.65 | -0.2436 | 0.0283 | 0.2719 | 1,175.5711 | 0.160905 | -419.193243 | -419.18486 | -419.183916 | -419.227042 | 30.932 | CC1NC1C1CN=CO1 | CC1NC1C1CN=CO1 | true | CC1CC1C1CCCC1 | C1=NCC(C2CN2)O1 | 126.159 | 34.6177 | -0.2262 | 3 | 1 |
44,593 | 3.35224 | 1.765 | 1.42 | 3.0965 | 74.54 | -0.2301 | -0.0458 | 0.1842 | 908.1675 | 0.126186 | -400.697723 | -400.691264 | -400.69032 | -400.728425 | 26.231 | O=C1CN2C3CC=C1C23 | O=C1CN2C3CC=C1C32 | false | CC1CC2C3CCC1C32 | O=C1CN2C3CC=C1C32 | 121.139 | 31.989 | -0.048 | 2 | 0 |
89,292 | 2.18487 | 1.7261 | 1.13515 | 3.389 | 78.22 | -0.2198 | 0.0222 | 0.242 | 1,134.6023 | 0.158322 | -419.176783 | -419.168101 | -419.167157 | -419.209891 | 32.886 | CN1CC2(C)OC(=N)C12 | CN1CC2(C)OC(=N)C12 | true | CC1CC2(C)CC(C)C12 | N=C1OC2CNC12 | 126.159 | 33.6347 | 0.06657 | 3 | 1 |
69,614 | 3.27445 | 1.28248 | 1.20517 | 5.3531 | 78.21 | -0.2434 | 0.0037 | 0.2471 | 1,095.2673 | 0.135525 | -380.803296 | -380.795382 | -380.794438 | -380.835472 | 30.896 | CC12CN1C1(CC21)C#N | CC12CN1C1(C#N)CC21 | false | CCC12CC1C1(C)CC12 | C1C2C1N1CC21 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
34,741 | 3.00375 | 1.65416 | 1.46617 | 1.8359 | 76.42 | -0.2357 | 0.0444 | 0.2802 | 946.8165 | 0.137086 | -384.623272 | -384.616214 | -384.615269 | -384.654588 | 28.577 | C#CC1C2C3COC1C23 | C#CC1C2OCC3C1C32 | false | CCC1C2CCC3C1C23 | C1OC2CC3C1C23 | 120.151 | 32.533 | 0.5104 | 1 | 0 |
8,711 | 2.41644 | 1.60188 | 1.25665 | 2.5405 | 73.95 | -0.2605 | 0.0644 | 0.3249 | 1,096.2561 | 0.197568 | -387.334468 | -387.323856 | -387.322912 | -387.369675 | 38.315 | CCC(C)(CO)CO | CCC(C)(CO)CO | true | CCC(C)(CC)CC | 118.176 | 32.5696 | 0.3873 | 2 | 2 | |
36,041 | 3.90915 | 1.01695 | 0.90712 | 3.4671 | 75.46 | -0.2812 | 0.0289 | 0.3101 | 1,280.8189 | 0.146868 | -401.926177 | -401.91743 | -401.916486 | -401.960159 | 32.128 | N#CCC1(CC1)C1CO1 | N#CCC1(C2CO2)CC1 | false | CCCC1(C2CC2)CC1 | C1CC1C1CO1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
26,598 | 2.29972 | 1.85488 | 1.03323 | 5.1848 | 76.2 | -0.2055 | -0.0214 | 0.1841 | 1,091.8891 | 0.125324 | -437.969536 | -437.961228 | -437.960283 | -438.003073 | 31 | CC1=C(O)C=CNC1=O | Cc1c(O)cc[nH]c1=O | false | CC1CCCC(C)C1C | O=c1cccc[nH]1 | 125.127 | 33.4645 | 0.38892 | 2 | 2 |
97,300 | 3.51558 | 1.08888 | 0.84 | 1.3931 | 77.49 | -0.2519 | -0.0289 | 0.223 | 1,333.7909 | 0.124794 | -434.115528 | -434.107273 | -434.106329 | -434.148777 | 29.582 | CN=CN1C=NCC1=O | CN=CN1C=NCC1=O | true | CCCC1CCCC1C | O=C1CN=CN1 | 125.131 | 34.621 | -0.485 | 3 | 0 |
74,029 | 2.85337 | 1.62083 | 1.09956 | 3.5971 | 80.4 | -0.2233 | -0.027 | 0.1963 | 1,084.6321 | 0.136875 | -417.983536 | -417.975596 | -417.974652 | -418.016136 | 29.998 | CC1=C2NCC2OC1=N | CC1=C2NCC2OC1=N | true | CC1CC2CCC2C1C | N=C1C=C2NCC2O1 | 124.143 | 33.3024 | 0.23967 | 3 | 2 |
34,065 | 4.18663 | 1.42787 | 1.23152 | 3.8534 | 73.51 | -0.2519 | -0.0808 | 0.1711 | 966.9868 | 0.101341 | -395.595097 | -395.588348 | -395.587404 | -395.626129 | 26.475 | N#CC12NC3=NCC1C23 | N#CC12NC3=NCC1C32 | false | CCC12CC3CCC1C32 | C1N=C2NC3C1C23 | 119.127 | 30.7617 | -0.48992 | 3 | 1 |
103,206 | 3.50316 | 1.37838 | 1.29376 | 3.7294 | 70.6 | -0.2352 | 0.0548 | 0.29 | 1,026.8051 | 0.148029 | -439.005957 | -438.998211 | -438.997267 | -439.037892 | 30.901 | OCC1(O)C2C3C1CN23 | OCC1(O)C2CN3C2C31 | false | CCC1(C)C2CC3C2C31 | C1C2CN3C1C23 | 127.143 | 29.8076 | -1.594 | 3 | 2 |
20,541 | 4.41334 | 1.50657 | 1.21748 | 3.7056 | 65.92 | -0.2677 | -0.0359 | 0.2318 | 989.8668 | 0.129816 | -379.909934 | -379.902224 | -379.90128 | -379.942396 | 28.053 | CC(C)C1=CON=N1 | CC(C)c1conn1 | false | CC(C)C1CCCC1 | c1conn1 | 112.132 | 28.387 | 1.193 | 3 | 0 |
38,023 | 3.52209 | 1.63148 | 1.30204 | 1.2274 | 81.89 | -0.2233 | 0.0158 | 0.2391 | 989.3764 | 0.151079 | -364.792825 | -364.78625 | -364.785306 | -364.823542 | 27.539 | C1C=CC2C3NC3C=C12 | C1=CC2C(=CC3NC32)C1 | false | C1CC2CC3CC3C2C1 | C1=CC2C(=CC3NC32)C1 | 119.167 | 36.0417 | 0.8429 | 1 | 1 |
111,691 | 2.26746 | 1.44125 | 1.23534 | 1.0834 | 85.36 | -0.235 | 0.0771 | 0.3121 | 1,193.1753 | 0.206701 | -388.284311 | -388.275141 | -388.274197 | -388.318037 | 35.136 | COC1C2CCC(C)C12 | COC1C2CCC(C)C21 | false | CCC1C2CCC(C)C12 | C1CC2CC2C1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
88,697 | 3.39875 | 0.97449 | 0.83674 | 1.7719 | 83.2 | -0.2526 | 0.022 | 0.2746 | 1,414.223 | 0.156872 | -385.820185 | -385.810871 | -385.809927 | -385.85488 | 34.629 | CC1CC1C1OC1C#C | C#CC1OC1C1CC1C | false | CCC1CC1C1CC1C | C1CC1C1CO1 | 122.167 | 34.765 | 1.043 | 1 | 0 |
46,730 | 2.8549 | 1.77031 | 1.41303 | 3.2003 | 75.31 | -0.2478 | 0.0262 | 0.274 | 959.4911 | 0.150636 | -401.933099 | -401.926163 | -401.925219 | -401.964486 | 27.956 | N=C1OCC2C3CC3C12 | N=C1OCC2C3CC3C12 | true | CC1CCC2C3CC3C12 | N=C1OCC2C3CC3C12 | 123.155 | 32.2557 | 0.87597 | 2 | 1 |
96,226 | 2.4983 | 1.54834 | 1.02096 | 4.2227 | 83.47 | -0.2297 | -0.0206 | 0.2091 | 1,191.7436 | 0.172849 | -403.190969 | -403.182211 | -403.181266 | -403.224736 | 32.587 | CN1CCCC=CC1=O | CN1CCCC=CC1=O | true | CC1CCCCCC1C | O=C1C=CCCCN1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
124,661 | 3.08153 | 1.30374 | 0.98913 | 5.79 | 70.62 | -0.2526 | -0.0531 | 0.1995 | 1,161.4021 | 0.124797 | -434.078329 | -434.070091 | -434.069147 | -434.112451 | 29.26 | CC(C=O)C1=CN=NN1 | CC(C=O)c1cnn[nH]1 | false | CCC(C)C1CCCC1 | c1c[nH]nn1 | 125.131 | 30.8617 | 0.1071 | 3 | 1 |
42,777 | 2.5163 | 1.98085 | 1.64401 | 2.4192 | 68.26 | -0.2153 | -0.0212 | 0.1941 | 876.8472 | 0.125839 | -437.798913 | -437.792219 | -437.791275 | -437.829789 | 27.07 | O=C1C2CC11OCC1N2 | O=C1C2CC13OCC3N2 | false | CC1C2CC3CCC31C2 | O=C1C2CC13OCC3N2 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
89,195 | 2.54706 | 1.54476 | 1.19964 | 1.613 | 76.79 | -0.2423 | 0.0259 | 0.2682 | 1,103.5265 | 0.159746 | -419.1919 | -419.183193 | -419.182248 | -419.225069 | 33.205 | CC1CC2(N)C1OC2=N | CC1CC2(N)C(=N)OC12 | false | CC1CC2(C)C(C)CC12 | N=C1OC2CCC12 | 126.159 | 33.2991 | 0.09977 | 3 | 2 |
109,561 | 1.77558 | 1.57309 | 1.18149 | 3.8815 | 76.73 | -0.2429 | -0.0265 | 0.2163 | 1,192.2419 | 0.168646 | -440.27848 | -440.268634 | -440.267689 | -440.313387 | 35.641 | CC1N(C)C(CO)C1=O | CC1C(=O)C(CO)N1C | false | CCC1C(C)C(C)C1C | O=C1CNC1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
22,222 | 3.14867 | 0.80956 | 0.69551 | 2.9235 | 79.65 | -0.2482 | -0.02 | 0.2282 | 1,618.9743 | 0.16641 | -440.261809 | -440.250894 | -440.24995 | -440.29898 | 37.968 | CC(CC=O)C(C)=NO | CC(=NO)C(C)CC=O | false | CCCC(C)C(C)CC | 129.159 | 34.7405 | 1.0616 | 3 | 1 | |
19,227 | 3.33244 | 2.05081 | 1.50578 | 2.2015 | 59.02 | -0.2571 | -0.0457 | 0.2115 | 808.8994 | 0.094578 | -398.579126 | -398.572263 | -398.571319 | -398.610624 | 24.571 | O=CC1C2CN2C1=O | O=CC1C(=O)N2CC12 | false | CCC1C(C)C2CC12 | O=C1CC2CN12 | 111.1 | 25.055 | -0.9741 | 2 | 0 |
23,525 | 2.50446 | 1.61115 | 1.26255 | 0.0656 | 77.14 | -0.2235 | -0.0022 | 0.2213 | 1,041.1546 | 0.135291 | -417.893232 | -417.88527 | -417.884326 | -417.925435 | 31.144 | CN1C2C=CC1C2=NO | CN1C2C=CC1C2=NO | true | CCC1C2CCC1C2C | N=C1C2C=CC1N2 | 124.143 | 33.7005 | 0.069 | 3 | 1 |
120,246 | 3.07609 | 1.06775 | 0.87172 | 2.9973 | 73.75 | -0.2422 | -0.0238 | 0.2184 | 1,349.989 | 0.146258 | -439.033456 | -439.024597 | -439.023652 | -439.068031 | 31.6 | COCC1N2CC2C1=O | COCC1C(=O)C2CN12 | false | CCCC1C(C)C2CC12 | O=C1CN2CC12 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
23,328 | 3.61402 | 1.29658 | 1.21399 | 1.0105 | 66.93 | -0.2513 | 0.0003 | 0.2516 | 1,040.7081 | 0.125715 | -474.981751 | -474.974666 | -474.973722 | -475.013366 | 27.824 | ON=C1CC2OCC1O2 | ON=C1CC2OCC1O2 | true | CCC1CC2CCC1C2 | N=C1CC2OCC1O2 | 129.115 | 28.4515 | -0.0382 | 4 | 1 |
32,874 | 6.21136 | 0.7666 | 0.69775 | 2.4765 | 77.24 | -0.1817 | 0.0419 | 0.2236 | 1,592.6489 | 0.147217 | -439.101205 | -439.091846 | -439.090902 | -439.135973 | 33.663 | COCC1=CC(O)=CN1 | COCc1cc(O)c[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 127.143 | 33.1705 | 0.8667 | 2 | 2 |
24,619 | 4.78195 | 1.00117 | 0.95288 | 2.0676 | 86.05 | -0.1999 | 0.0459 | 0.2458 | 1,308.2609 | 0.173718 | -366.036087 | -366.028267 | -366.027323 | -366.069139 | 30.608 | C1CC(C1)N1C=CC=C1 | c1ccn(C2CCC2)c1 | false | C1CCC(C2CCC2)C1 | c1ccn(C2CCC2)c1 | 121.183 | 37.32 | 2.2131 | 1 | 0 |
99,570 | 2.26229 | 1.22314 | 0.84415 | 5.2636 | 69.79 | -0.2639 | -0.0125 | 0.2514 | 1,311.4385 | 0.123492 | -434.070996 | -434.061114 | -434.06017 | -434.106324 | 34.287 | NCC(C#N)C(O)C#N | N#CC(O)C(C#N)CN | false | CCC(C)C(CC)CC | 125.131 | 29.7772 | -1.03064 | 4 | 2 | |
105,624 | 1.91261 | 1.33928 | 1.18197 | 0.6626 | 91.84 | -0.2503 | 0.0517 | 0.302 | 1,277.6659 | 0.20376 | -351.123226 | -351.112972 | -351.112027 | -351.15775 | 39.169 | CCC1(CCC1C)C#C | C#CC1(CC)CCC1C | false | CCC1(CC)CCC1C | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
81,526 | 2.27676 | 1.89009 | 1.23378 | 3.9448 | 76.48 | -0.2313 | -0.0002 | 0.2311 | 1,044.137 | 0.157844 | -422.974383 | -422.965913 | -422.964969 | -423.006998 | 33.043 | CC1(C=O)C2CC1C2O | CC1(C=O)C2CC1C2O | true | CCC1(C)C2CC1C2C | C1C2CC1C2 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
109,099 | 3.00945 | 1.25346 | 0.95073 | 4.8017 | 76.86 | -0.2312 | -0.0917 | 0.1395 | 1,235.5877 | 0.135096 | -421.877933 | -421.869242 | -421.868298 | -421.911887 | 31.432 | CCC1=CCC(=O)C1=O | CCC1=CCC(=O)C1=O | true | CCC1CCC(C)C1C | O=C1C=CCC1=O | 124.139 | 33.005 | 0.8647 | 2 | 0 |
4,771 | 5.41812 | 1.18738 | 1.05593 | 1.6867 | 79.98 | -0.1898 | 0.0512 | 0.241 | 1,188.3876 | 0.166056 | -327.978773 | -327.970106 | -327.969162 | -328.012337 | 31.712 | CCC1=CC(C)=CN1 | CCc1cc(C)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 109.172 | 34.9077 | 1.88552 | 0 | 1 |
5,290 | 4.91172 | 1.54114 | 1.18169 | 2.4981 | 64.69 | -0.2435 | -0.0404 | 0.2031 | 954.1791 | 0.107207 | -382.59123 | -382.584027 | -382.583083 | -382.623209 | 25.84 | CC(=O)C1=COC=C1 | CC(=O)c1ccoc1 | false | CC(C)C1CCCC1 | c1ccoc1 | 110.112 | 28.7125 | 1.4822 | 2 | 0 |
26,643 | 3.40107 | 1.27588 | 0.9324 | 1.0607 | 78.72 | -0.1935 | 0.0141 | 0.2076 | 1,182.7378 | 0.112546 | -416.805784 | -416.796906 | -416.795962 | -416.838993 | 33.297 | NC1=C(O)C(=CN1)C#C | C#Cc1c[nH]c(N)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 122.127 | 34.8049 | 0.2838 | 2 | 3 |
115,461 | 4.24099 | 0.89331 | 0.82535 | 1.4982 | 71.11 | -0.2482 | -0.0345 | 0.2137 | 1,394.8045 | 0.158409 | -460.16676 | -460.157499 | -460.156555 | -460.202064 | 32.857 | OCC1COC(C1)C=O | O=CC1CC(CO)CO1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
734 | 9.44739 | 3.63796 | 2.67033 | 3.1055 | 46.94 | -0.2565 | 0.011 | 0.2675 | 474.9449 | 0.087311 | -281.505078 | -281.499734 | -281.49879 | -281.534576 | 18.063 | CC1=NC=NN1 | Cc1ncn[nH]1 | false | CC1CCCC1 | c1nc[nH]n1 | 83.094 | 21.1197 | 0.11312 | 2 | 1 |
110,785 | 2.69395 | 1.57563 | 1.32073 | 4.6225 | 64.25 | -0.2512 | 0.0438 | 0.2949 | 1,002.9021 | 0.124866 | -475.03163 | -475.023795 | -475.022851 | -475.064342 | 28.974 | COC1C2NC(=O)OC12 | COC1C2NC(=O)OC21 | false | CCC1C2CC(C)CC12 | O=C1NC2CC2O1 | 129.115 | 27.9897 | -0.508 | 3 | 1 |
54,969 | 3.12723 | 1.01492 | 0.95229 | 2.9333 | 71.87 | -0.2639 | -0.0591 | 0.2048 | 1,294.3511 | 0.13099 | -458.973355 | -458.963537 | -458.962593 | -459.008661 | 34.162 | CC(=O)C1OC1(C)C=O | CC(=O)C1OC1(C)C=O | true | CCC1(C)CC1C(C)C | C1CO1 | 128.127 | 30.023 | -0.0682 | 3 | 0 |
71,414 | 3.43108 | 1.3001 | 1.23156 | 2.5524 | 75.71 | -0.263 | 0.0164 | 0.2795 | 1,069.9923 | 0.137089 | -380.834575 | -380.826991 | -380.826047 | -380.866596 | 29.24 | CC12CC3C(C#N)C1N23 | CC12CC3C(C#N)C1N32 | false | CCC1C2CC3(C)C1C23 | C1C2CC3C1N23 | 120.155 | 31.54 | 0.35498 | 2 | 0 |
69,783 | 3.11692 | 1.37807 | 1.30934 | 1.801 | 78.29 | -0.217 | 0.0778 | 0.2948 | 1,079.0857 | 0.170885 | -403.118189 | -403.109979 | -403.109035 | -403.150252 | 33.341 | CC12CN1C1CC1(O)C2 | CC12CN1C1CC1(O)C2 | true | CC12CC1C1CC1(C)C2 | C1C2CC2N2CC12 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
96,691 | 2.43546 | 1.25992 | 0.84716 | 2.416 | 83.9 | -0.2309 | -0.0853 | 0.1456 | 1,344.9559 | 0.145423 | -435.264589 | -435.254172 | -435.253228 | -435.301485 | 35.133 | CN=C(C=O)N(C)C=N | CN=C(C=O)N(C)C=N | true | CCC(C)C(CC)CC | 127.147 | 35.9697 | -0.24753 | 3 | 1 | |
76,650 | 2.86574 | 1.20238 | 1.05193 | 2.9071 | 68.88 | -0.2393 | 0.0111 | 0.2504 | 1,202.3414 | 0.146572 | -476.23218 | -476.222865 | -476.22192 | -476.267119 | 34.004 | CC(=O)NC1C(O)C1O | CC(=O)NC1C(O)C1O | true | CC(C)CC1C(C)C1C | C1CC1 | 131.131 | 29.6183 | -1.7735 | 3 | 3 |
22,804 | 2.85805 | 1.44849 | 1.00525 | 4.1896 | 70.4 | -0.2521 | -0.052 | 0.2001 | 1,133.5698 | 0.124842 | -475.013344 | -475.005331 | -475.004386 | -475.04662 | 29.75 | ON=C1CCCOC1=O | O=C1OCCCC1=NO | false | CCC1CCCCC1C | N=C1CCCOC1=O | 129.115 | 29.4145 | 0.1536 | 4 | 1 |
81,942 | 2.24461 | 1.75623 | 1.15752 | 2.6526 | 81.43 | -0.237 | -0.0152 | 0.2217 | 1,134.1211 | 0.182468 | -387.122619 | -387.113767 | -387.112823 | -387.155896 | 34.167 | CC1C2CC2C(C)C1=O | CC1C(=O)C(C)C2CC12 | false | CC1C(C)C2CC2C1C | O=C1CC2CC2C1 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
29,457 | 3.41589 | 1.66484 | 1.12711 | 0.8893 | 68.11 | -0.2185 | -0.0001 | 0.2184 | 1,006.3689 | 0.102819 | -436.710466 | -436.703615 | -436.702671 | -436.741792 | 25.973 | CC1=COC2=C1N=CO2 | Cc1coc2ocnc12 | false | CC1CCC2CCCC12 | c1cc2ncoc2o1 | 123.111 | 31.012 | 1.72922 | 3 | 0 |
99,152 | 4.29322 | 0.7488 | 0.6902 | 1.1627 | 76.85 | -0.2459 | 0.0184 | 0.2643 | 1,690.1551 | 0.169245 | -440.296458 | -440.286202 | -440.285258 | -440.333472 | 35.501 | COC(=O)CC1NC1C | COC(=O)CC1NC1C | true | CCC(C)CC1CC1C | C1CN1 | 129.159 | 33.0187 | -0.0902 | 3 | 1 |
64,922 | 2.10642 | 1.51592 | 1.06091 | 3.9764 | 78.07 | -0.2442 | -0.0439 | 0.2004 | 1,185.4695 | 0.155241 | -423.043095 | -423.032982 | -423.032038 | -423.078173 | 35.968 | CC1(CC1(C)C=O)C=O | CC1(C=O)CC1(C)C=O | false | CCC1(C)CC1(C)CC | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
126,809 | 2.15124 | 1.58167 | 0.9808 | 2.5414 | 78.93 | -0.2584 | -0.0612 | 0.1972 | 1,192.9155 | 0.136809 | -418.044374 | -418.035936 | -418.034991 | -418.078266 | 30.228 | CCN1N=CC=C1C=O | CCn1nccc1C=O | false | CCC1CCCC1CC | c1cn[nH]c1 | 124.143 | 33.2885 | 0.7155 | 3 | 0 |
79,723 | 2.70601 | 1.69992 | 1.38075 | 3.7217 | 75.68 | -0.2337 | 0.0301 | 0.2638 | 994.3001 | 0.148618 | -401.926481 | -401.918737 | -401.917793 | -401.958797 | 29.67 | CN1C2C3CC3C2C1=O | CN1C(=O)C2C3CC3C21 | false | CC1C(C)C2C3CC3C12 | O=C1NC2C3CC3C12 | 123.155 | 31.645 | 0.0929 | 1 | 0 |
122,927 | 2.77446 | 0.86333 | 0.6855 | 4.3308 | 69.43 | -0.2689 | 0.0018 | 0.2707 | 1,592.5203 | 0.145339 | -476.207099 | -476.196774 | -476.195829 | -476.244064 | 35.388 | OCCOCC(O)C#N | N#CC(O)COCCO | false | CCCCCC(C)CC | 131.131 | 29.5246 | -1.12022 | 4 | 2 | |
90,432 | 2.36677 | 1.40685 | 1.17183 | 0.1846 | 91.88 | -0.2555 | 0.0722 | 0.3277 | 1,239.7945 | 0.229447 | -352.334875 | -352.325372 | -352.324427 | -352.368503 | 37.643 | CC1CC2C(C)C(C)C12 | CC1CC2C(C)C(C)C12 | true | CC1CC2C(C)C(C)C12 | C1CC2CCC12 | 124.227 | 39.089 | 2.5444 | 0 | 0 |
123,572 | 3.92643 | 1.6458 | 1.2676 | 3.399 | 74.06 | -0.2183 | 0.0207 | 0.239 | 955.835 | 0.128858 | -396.918842 | -396.912507 | -396.911562 | -396.949317 | 25.945 | C1C2CC3=CNN=C3N12 | c1[nH]nc2c1CC1CN21 | false | C1CC2CC3CC3C2C1 | c1[nH]nc2c1CC1CN21 | 121.143 | 33.4257 | 0.1544 | 2 | 1 |
38,830 | 2.61714 | 1.92039 | 1.66504 | 2.0134 | 76.05 | -0.2186 | 0.073 | 0.2917 | 924.0478 | 0.175519 | -403.128374 | -403.121689 | -403.120744 | -403.159061 | 28.397 | C1C2C3CCC(CN12)O3 | C1CC2OC1CN1CC21 | false | C1CC2CC1CC1CC21 | C1CC2OC1CN1CC21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
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